CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194060_s0_p0_t0 (107397)

Formula C₃₇H₆₁N₅O₁₂S₂

MW 832.04

InChIKey ABDAXTPVSGPMGJ-VSBFXTJFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 35

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 17

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -4.94

logP 4.6182

PSA 373.31

MR 218.486

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.91213

PM7_Total_Energy_ev -10198.21945

PM7_Electronic_Energy_ev -121347.15591

PM7_Dipole_Debye 8.54429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 785.75

PM7_COSMO_Volue_cubic_ang 1036.4

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 2.909428248136315

OPENEYE_Name (~{E},3~{R},6~{S},7~{S},8~{S},12~{S},13~{S},15~{S})-15-amino-12-[(2~{R},3~{Z})-2-[(~{Z})-[(4~{S})-4-amino-4-carboxy-1-hydroxy-butylidene]amino]-3-(carboxymethylimino)-3-hydroxy-propyl]sulfanyl-3,7,13-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methylthiazol-4-yl)-5-oxo-heptadec-16-enoic acid

SMILES c1c(nc(s1)C)C=C(C)C(CC(C(C)(CCCC(C)C(C(C(=O)C(C)(C)C(CC(=O)O)O)C)O)SCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O)O)N

Canonical_SMILES O/C(=N[C@H](/C(=N/CC(=O)O)/O)CS[C@]([C@H](C[C@@H](/C(=C/c1csc(n1)C)/C)N)O)(CCC[C@@H]([C@@H]([C@@H](C(=O)C([C@@H](CC(=O)O)O)(C)C)C)O)C)C)/CC[C@@H](C(=O)O)N

InChI 1/C37H61N5O12S2/c1-19(32(50)21(3)33(51)36(5,6)27(43)15-30(46)47)9-8-12-37(7,28(44)14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(52)40-16-31(48)49)42-29(45)11-10-24(38)35(53)54/h13,17,19,21,24-28,32,43-44,50H,8-12,14-16,18,38-39H2,1-7H3,(H,40,52)(H,42,45)(H,46,47)(H,48,49)(H,53,54)/f/h45-46,48,52-53H

InChI_3D 1S/C37H61N5O12S2/c1-19(32(50)21(3)33(51)36(5,6)27(43)15-30(46)47)9-8-12-37(7,28(44)14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(52)40-16-31(48)49)42-29(45)11-10-24(38)35(53)54/h13,17,19,21,24-28,32,43-44,50H,8-12,14-16,18,38-39H2,1-7H3,(H,40,52)(H,42,45)(H,46,47)(H,48,49)(H,53,54)/b20-13+/t19-,21-,24-,25-,26-,27+,28-,32-,37-/m0/s1

AuxInfo 1/1/N:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,44,49,45,50,54,43,48,46,51,55,56/E:(5,6)(46,47)(48,49)(53,54)/F:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,49,44,50,45,54,43,48,51,46,55,56/E:(5,6)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;;;;;;s3;s5;;;;;;s7;s9;s10;s19;;s23;s23;;;s5s26;s6s14;s8s27;s11s22;s15s24;s20;s26;s29s32;s6s16s17s33;s18s25s34;s2d3;w8s21;w7s30;s28;s31;d6;d9;d10;d11;s7;s8;s9;s10;s11;s33;s34;s35;s1s3;s27s37;s1;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;-1.0752,-8.4961,0;-6.18,-.4464,0;-6.9522,-2.977,0;2.5811,-6.874,0;-9.1243,-4.4876,0;-3.8246,2.7865,0;2.2646,1.2597,0;-1.9888,.2117,0;-2.4723,-8.7155,0;-4.0888,-7.5378,0;-.5666,-7.1765,0;.2444,-9.0047,0;-3.1304,-4.5242,0;-5.5912,.3618,0;1.667,-7.2795,0;-8.5355,-3.6794,0;-5.0023,1.17,0;-5.1164,-5.5518,0;-4.3082,-6.1407,0;-4.5275,-4.7436,0;-2.761,-2.3189,0;-5.5551,-2.7576,0;-2.1721,-1.5106,0;-1.8834,-7.9072,0;-6.3634,-2.1688,0;-4.4135,1.9783,0;-3.4999,-6.7295,0;.753,-7.6851,0;-3.3498,-3.1271,0;-2.6917,-7.3184,0;-.1611,-8.0906,0;-3.9387,-3.9353,0;1.0014,0,0;-7.9466,-2.8711,0;-5.7745,-1.3605,0;-1.3639,-2.0995,0;-3.6052,1.3894,0;-1.1811,-9.4905,0;3.3894,-7.4629,0;-10.1187,-4.3818,0;-4.2301,3.7006,0;-7.1744,-.3406,0;-6.5467,-3.8911,0;2.687,-5.8796,0;-8.7188,-5.4017,0;-2.8302,2.6807,0;1.1585,-8.5991,0;-4.1581,-2.5382,0;-2.1028,-6.5101,0;.5007,1.5426,0;-4.7469,-3.3465,0;-.7821,1.1062,0;-.3861,-1.2653,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.5317,.4145,0;-2.1915,.6687,0;-2.4458,.0089,0;-2.8764,-8.421,0;-2.0682,-9.0099,0;-2.7667,-9.1196,0;-4.4929,-7.2433,0;-3.6847,-7.8322,0;-4.3832,-7.9419,0;-1.0237,-7.3793,0;-.1096,-6.9737,0;-.7694,-6.7194,0;.7014,-8.8019,0;-.2126,-9.2074,0;.4472,-9.4617,0;-2.836,-4.1201,0;-3.4249,-4.9283,0;-2.7263,-4.8186,0;-5.9953,.6562,0;-5.1871,.0674,0;1.8698,-7.7366,0;1.4643,-6.8225,0;-8.9396,-3.385,0;-8.1314,-3.9738,0;-5.4065,1.4645,0;-4.5982,.8756,0;-5.5205,-5.2574,0;-5.4108,-5.9559,0;-4.6026,-6.5448,0;-4.0137,-5.7365,0;-4.1234,-5.038,0;-4.9317,-4.4491,0;-3.1651,-2.0244,0;-2.3568,-2.6133,0;-5.2607,-2.3535,0;-5.8496,-3.1617,0;-2.5762,-1.2162,0;-1.589,-7.5031,0;-6.7675,-1.8743,0;-4.8176,2.2727,0;-3.2055,-6.3254,0;.5502,-7.228,0;-2.9457,-3.4215,0;-2.9861,-7.7225,0;-1.4168,-2.5967,0;-.9068,-1.8967,0;-3.6582,.8922,0;-3.1482,1.5922,0;-7.4689,-.7447,0;-6.8411,-4.2952,0;3.144,-5.6769,0;-9.0132,-5.8058,0;-2.5358,3.0848,0;1.6557,-8.6521,0;-4.1051,-2.041,0;-2.3056,-6.0531,0;

Duplicates ChEBI194060_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t0.sdf

Formula	C₃₇H₆₁N₅O₁₂S₂
MW	832.04
InChIKey	ABDAXTPVSGPMGJ-VSBFXTJFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	35
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	17
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-4.94
logP	4.6182
PSA	373.31
MR	218.486
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.91213
PM7_Total_Energy_ev	-10198.21945
PM7_Electronic_Energy_ev	-121347.15591
PM7_Dipole_Debye	8.54429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	785.75
PM7_COSMO_Volue_cubic_ang	1036.4
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	2.909428248136315
OPENEYE_Name	(~{E},3~{R},6~{S},7~{S},8~{S},12~{S},13~{S},15~{S})-15-amino-12-[(2~{R},3~{Z})-2-[(~{Z})-[(4~{S})-4-amino-4-carboxy-1-hydroxy-butylidene]amino]-3-(carboxymethylimino)-3-hydroxy-propyl]sulfanyl-3,7,13-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methylthiazol-4-yl)-5-oxo-heptadec-16-enoic acid
SMILES	c1c(nc(s1)C)C=C(C)C(CC(C(C)(CCCC(C)C(C(C(=O)C(C)(C)C(CC(=O)O)O)C)O)SCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O)O)N
Canonical_SMILES	O/C(=N[C@H](/C(=N/CC(=O)O)/O)CS[C@]([C@H](C[C@@H](/C(=C/c1csc(n1)C)/C)N)O)(CCC[C@@H]([C@@H]([C@@H](C(=O)C([C@@H](CC(=O)O)O)(C)C)C)O)C)C)/CC[C@@H](C(=O)O)N
InChI	1/C37H61N5O12S2/c1-19(32(50)21(3)33(51)36(5,6)27(43)15-30(46)47)9-8-12-37(7,28(44)14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(52)40-16-31(48)49)42-29(45)11-10-24(38)35(53)54/h13,17,19,21,24-28,32,43-44,50H,8-12,14-16,18,38-39H2,1-7H3,(H,40,52)(H,42,45)(H,46,47)(H,48,49)(H,53,54)/f/h45-46,48,52-53H
InChI_3D	1S/C37H61N5O12S2/c1-19(32(50)21(3)33(51)36(5,6)27(43)15-30(46)47)9-8-12-37(7,28(44)14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(52)40-16-31(48)49)42-29(45)11-10-24(38)35(53)54/h13,17,19,21,24-28,32,43-44,50H,8-12,14-16,18,38-39H2,1-7H3,(H,40,52)(H,42,45)(H,46,47)(H,48,49)(H,53,54)/b20-13+/t19-,21-,24-,25-,26-,27+,28-,32-,37-/m0/s1
AuxInfo	1/1/N:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,44,49,45,50,54,43,48,46,51,55,56/E:(5,6)(46,47)(48,49)(53,54)/F:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,49,44,50,45,54,43,48,51,46,55,56/E:(5,6)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;;;;;;s3;s5;;;;;;s7;s9;s10;s19;;s23;s23;;;s5s26;s6s14;s8s27;s11s22;s15s24;s20;s26;s29s32;s6s16s17s33;s18s25s34;s2d3;w8s21;w7s30;s28;s31;d6;d9;d10;d11;s7;s8;s9;s10;s11;s33;s34;s35;s1s3;s27s37;s1;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;-1.0752,-8.4961,0;-6.18,-.4464,0;-6.9522,-2.977,0;2.5811,-6.874,0;-9.1243,-4.4876,0;-3.8246,2.7865,0;2.2646,1.2597,0;-1.9888,.2117,0;-2.4723,-8.7155,0;-4.0888,-7.5378,0;-.5666,-7.1765,0;.2444,-9.0047,0;-3.1304,-4.5242,0;-5.5912,.3618,0;1.667,-7.2795,0;-8.5355,-3.6794,0;-5.0023,1.17,0;-5.1164,-5.5518,0;-4.3082,-6.1407,0;-4.5275,-4.7436,0;-2.761,-2.3189,0;-5.5551,-2.7576,0;-2.1721,-1.5106,0;-1.8834,-7.9072,0;-6.3634,-2.1688,0;-4.4135,1.9783,0;-3.4999,-6.7295,0;.753,-7.6851,0;-3.3498,-3.1271,0;-2.6917,-7.3184,0;-.1611,-8.0906,0;-3.9387,-3.9353,0;1.0014,0,0;-7.9466,-2.8711,0;-5.7745,-1.3605,0;-1.3639,-2.0995,0;-3.6052,1.3894,0;-1.1811,-9.4905,0;3.3894,-7.4629,0;-10.1187,-4.3818,0;-4.2301,3.7006,0;-7.1744,-.3406,0;-6.5467,-3.8911,0;2.687,-5.8796,0;-8.7188,-5.4017,0;-2.8302,2.6807,0;1.1585,-8.5991,0;-4.1581,-2.5382,0;-2.1028,-6.5101,0;.5007,1.5426,0;-4.7469,-3.3465,0;-.7821,1.1062,0;-.3861,-1.2653,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.5317,.4145,0;-2.1915,.6687,0;-2.4458,.0089,0;-2.8764,-8.421,0;-2.0682,-9.0099,0;-2.7667,-9.1196,0;-4.4929,-7.2433,0;-3.6847,-7.8322,0;-4.3832,-7.9419,0;-1.0237,-7.3793,0;-.1096,-6.9737,0;-.7694,-6.7194,0;.7014,-8.8019,0;-.2126,-9.2074,0;.4472,-9.4617,0;-2.836,-4.1201,0;-3.4249,-4.9283,0;-2.7263,-4.8186,0;-5.9953,.6562,0;-5.1871,.0674,0;1.8698,-7.7366,0;1.4643,-6.8225,0;-8.9396,-3.385,0;-8.1314,-3.9738,0;-5.4065,1.4645,0;-4.5982,.8756,0;-5.5205,-5.2574,0;-5.4108,-5.9559,0;-4.6026,-6.5448,0;-4.0137,-5.7365,0;-4.1234,-5.038,0;-4.9317,-4.4491,0;-3.1651,-2.0244,0;-2.3568,-2.6133,0;-5.2607,-2.3535,0;-5.8496,-3.1617,0;-2.5762,-1.2162,0;-1.589,-7.5031,0;-6.7675,-1.8743,0;-4.8176,2.2727,0;-3.2055,-6.3254,0;.5502,-7.228,0;-2.9457,-3.4215,0;-2.9861,-7.7225,0;-1.4168,-2.5967,0;-.9068,-1.8967,0;-3.6582,.8922,0;-3.1482,1.5922,0;-7.4689,-.7447,0;-6.8411,-4.2952,0;3.144,-5.6769,0;-9.0132,-5.8058,0;-2.5358,3.0848,0;1.6557,-8.6521,0;-4.1051,-2.041,0;-2.3056,-6.0531,0;
Duplicates	ChEBI194060_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t0.sdf