CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193918_s0_p0 (107259)

Formula C₂₉H₃₇N₃O₁₀S

MW 619.69

InChIKey XKLRULOXBYQNEA-SPFYBDKCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.58

logP 3.1248

PSA 265.04

MR 161.152

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.28177

PM7_Total_Energy_ev -7751.30311

PM7_Electronic_Energy_ev -81445.54492

PM7_Dipole_Debye 5.56282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 533.97

PM7_COSMO_Volue_cubic_ang 738.44

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.737887738751442

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-[2,6-dihydroxy-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenyl]-2-hydroxy-3-methyl-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1C=Cc2cc(c(c(c2)O)C(C(C(C)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@H](c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)[C@H](C(C)C)O)CC[C@H](C(=O)O)N

InChI 1/C29H37N3O10S/c1-15(2)26(39)27(25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16)43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42/h3-8,11-12,15,19-20,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/f/h31-32,37,41H

InChI_3D 1S/C29H37N3O10S/c1-15(2)26(39)27(25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16)43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42/h3-8,11-12,15,19-20,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b4-3+/t19-,20-,26+,27-/m1/s1

AuxInfo 1/1/N:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,29,25,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)(37,38)(41,42)/F:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,29,25,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;;;;;;;s15;s17;s21;;s9;s16s24;s18s23;s19s20;s25s28;s27;s16s22;s15s26;d15;d16;d17;d18;s10;s11;s12;s17;s18;s29;s24s25;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;;.866,-2.5,0;.8661,-4.5052,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;2.9858,-7.7645,0;4.8584,-6.2727,0;7.3622,-5.4177,0;3.9726,-10.7689,0;-.1504,-8.2507,0;.8452,-9.2551,0;2.9814,-8.7645,0;6.3622,-5.4133,0;2.977,-9.7645,0;2.8584,-6.2639,0;.8584,-6.2551,0;3.8584,-6.2683,0;2.9726,-10.7645,0;.8496,-8.2551,0;.854,-7.2551,0;2.9682,-11.7645,0;5.3622,-5.4089,0;3.854,-7.2683,0;2.122,-7.2607,0;5.3546,-7.141,0;7.8584,-6.286,0;4.4688,-11.6371,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;7.866,-4.5539,0;4.4764,-9.9051,0;-.146,-7.2507,0;1.8584,-6.2595,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;-.1482,-7.7507,0;-.1526,-8.7507,0;-.6503,-8.2485,0;.3452,-9.2529,0;1.3452,-9.2573,0;.843,-9.7551,0;3.4814,-8.7667,0;2.4814,-8.7623,0;6.36,-5.9133,0;6.3644,-4.9133,0;3.477,-9.7667,0;2.477,-9.7623,0;2.8562,-6.7639,0;2.8606,-5.7639,0;.3584,-6.2529,0;3.8606,-5.7684,0;2.4726,-10.7623,0;1.3496,-8.2573,0;1.354,-7.2573,0;3.4001,-12.0164,0;2.5341,-12.0126,0;5.1141,-4.9748,0;4.2859,-7.5202,0;-.433,3.2604,0;-.8726,-4.9988,0;3.039,-4.2609,0;8.366,-4.5561,0;4.9764,-9.9073,0;-.394,-6.8166,0;

Duplicates ChEBI193918_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193918_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193918_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193918_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₁₀S
MW	619.69
InChIKey	XKLRULOXBYQNEA-SPFYBDKCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.58
logP	3.1248
PSA	265.04
MR	161.152
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.28177
PM7_Total_Energy_ev	-7751.30311
PM7_Electronic_Energy_ev	-81445.54492
PM7_Dipole_Debye	5.56282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	533.97
PM7_COSMO_Volue_cubic_ang	738.44
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.737887738751442
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-[2,6-dihydroxy-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenyl]-2-hydroxy-3-methyl-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C=Cc2cc(c(c(c2)O)C(C(C(C)C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@H](c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)[C@H](C(C)C)O)CC[C@H](C(=O)O)N
InChI	1/C29H37N3O10S/c1-15(2)26(39)27(25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16)43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42/h3-8,11-12,15,19-20,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/f/h31-32,37,41H
InChI_3D	1S/C29H37N3O10S/c1-15(2)26(39)27(25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16)43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42/h3-8,11-12,15,19-20,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b4-3+/t19-,20-,26+,27-/m1/s1
AuxInfo	1/1/N:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,29,25,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)(37,38)(41,42)/F:19,20,13,14,1,2,3,4,23,21,5,6,22,24,28,7,8,10,27,26,11,12,15,17,9,29,25,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(5,6)(7,8)(11,12)(21,22)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;;;;;;;s15;s17;s21;;s9;s16s24;s18s23;s19s20;s25s28;s27;s16s22;s15s26;d15;d16;d17;d18;s10;s11;s12;s17;s18;s29;s24s25;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;;.866,-2.5,0;.8661,-4.5052,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;2.9858,-7.7645,0;4.8584,-6.2727,0;7.3622,-5.4177,0;3.9726,-10.7689,0;-.1504,-8.2507,0;.8452,-9.2551,0;2.9814,-8.7645,0;6.3622,-5.4133,0;2.977,-9.7645,0;2.8584,-6.2639,0;.8584,-6.2551,0;3.8584,-6.2683,0;2.9726,-10.7645,0;.8496,-8.2551,0;.854,-7.2551,0;2.9682,-11.7645,0;5.3622,-5.4089,0;3.854,-7.2683,0;2.122,-7.2607,0;5.3546,-7.141,0;7.8584,-6.286,0;4.4688,-11.6371,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;7.866,-4.5539,0;4.4764,-9.9051,0;-.146,-7.2507,0;1.8584,-6.2595,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;-.1482,-7.7507,0;-.1526,-8.7507,0;-.6503,-8.2485,0;.3452,-9.2529,0;1.3452,-9.2573,0;.843,-9.7551,0;3.4814,-8.7667,0;2.4814,-8.7623,0;6.36,-5.9133,0;6.3644,-4.9133,0;3.477,-9.7667,0;2.477,-9.7623,0;2.8562,-6.7639,0;2.8606,-5.7639,0;.3584,-6.2529,0;3.8606,-5.7684,0;2.4726,-10.7623,0;1.3496,-8.2573,0;1.354,-7.2573,0;3.4001,-12.0164,0;2.5341,-12.0126,0;5.1141,-4.9748,0;4.2859,-7.5202,0;-.433,3.2604,0;-.8726,-4.9988,0;3.039,-4.2609,0;8.366,-4.5561,0;4.9764,-9.9073,0;-.394,-6.8166,0;
Duplicates	ChEBI193918_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193918_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193918_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193918_s0_p0.sdf