CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190888_s0_p0 (104772)

Formula C₂₉H₃₇N₃O₁₁S

MW 635.68

InChIKey YOOGLPFQFRFMSU-XNODNKFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -4.74

logP 2.4544

PSA 285.27

MR 163.213

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.84717

PM7_Total_Energy_ev -8046.788

PM7_Electronic_Energy_ev -80234.24894

PM7_Dipole_Debye 6.91688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 587.53

PM7_COSMO_Volue_cubic_ang 753.49

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.547494297049343

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

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC(C(C)(C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H](C(O)(C)C)Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)CC[C@H](C(=O)O)N

InChI 1/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/f/h31-32,38,41H

InChI_3D 1S/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/b4-3+/t19-,20-,24-/m1/s1

AuxInfo 1/1/N:19,20,14,13,1,2,24,22,3,4,5,21,23,25,7,6,9,8,27,26,12,10,11,28,15,17,16,18,29,30,31,32,37,40,38,39,33,35,41,34,36,42,43,44/E:(1,2)(9,10)(22,23)(35,36)(38,39)(41,42)/F:19,20,14,13,1,2,24,22,3,4,5,21,23,25,7,6,9,8,27,26,12,10,11,28,15,17,16,18,29,30,31,32,37,40,38,39,33,41,35,34,42,36,43,44/E:(1,2)(9,10)(22,23)(35,36)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;;;;;;s8;s15;s17;s22;;s16s25;s18s24;s21;s19s20s28;s27;s16s23;s15s26;d15;d16;d17;d18;s9;s10;s11;s12;s17;s18;s29;s25s28;s1;s2;s3;s4;s5;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;s43;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-7.5523,1.1413,0;-8.4347,3.367,0;-11.0364,3.8478,0;-9.9029,-.9741,0;-6.4603,6.8457,0;-7.8236,6.4696,0;-5.2145,4.9888,0;-8.0459,.2717,0;-10.1667,3.3542,0;-8.5396,-.598,0;-7.0714,3.743,0;-7.5651,2.8733,0;-9.0332,-1.4677,0;-6.0842,5.4824,0;-6.9539,5.976,0;-9.5268,-2.3374,0;-9.2971,2.8606,0;-8.0587,2.0037,0;-6.5524,1.1487,0;-8.4421,4.3669,0;-11.0438,4.8478,0;-10.7652,-1.4804,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-11.8988,3.3415,0;-9.9102,.0259,0;-7.4475,5.1063,0;-6.5778,4.6127,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0254,6.5989,0;-6.8951,7.0925,0;-6.2135,7.2805,0;-7.5768,6.9044,0;-8.0704,6.0348,0;-8.2584,6.7164,0;-5.4613,4.5539,0;-4.9677,5.4236,0;-8.4808,.5185,0;-7.6111,.0248,0;-9.9199,3.7891,0;-10.4136,2.9194,0;-8.9744,-.3512,0;-8.1047,-.8448,0;-7.5063,3.9898,0;-6.6366,3.4962,0;-7.1302,2.6265,0;-8.5983,-1.7145,0;-5.8374,5.9172,0;-10.0268,-2.3411,0;-9.2736,-2.7685,0;-9.2934,2.3606,0;-8.5587,2,0;2.1662,.2456,0;-5.638,3.2323,0;-3.0521,6.2585,0;.433,3.2604,0;-12.3336,3.5883,0;-10.3451,.2727,0;-7.9475,5.1026,0;

Duplicates ChEBI190888_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₁₁S
MW	635.68
InChIKey	YOOGLPFQFRFMSU-XNODNKFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-4.74
logP	2.4544
PSA	285.27
MR	163.213
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.84717
PM7_Total_Energy_ev	-8046.788
PM7_Electronic_Energy_ev	-80234.24894
PM7_Dipole_Debye	6.91688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	587.53
PM7_COSMO_Volue_cubic_ang	753.49
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.547494297049343
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-[[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-phenyl]methyl]-2-hydroxy-2-methyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC(C(C)(C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H](C(O)(C)C)Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)CC[C@H](C(=O)O)N
InChI	1/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/f/h31-32,38,41H
InChI_3D	1S/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/b4-3+/t19-,20-,24-/m1/s1
AuxInfo	1/1/N:19,20,14,13,1,2,24,22,3,4,5,21,23,25,7,6,9,8,27,26,12,10,11,28,15,17,16,18,29,30,31,32,37,40,38,39,33,35,41,34,36,42,43,44/E:(1,2)(9,10)(22,23)(35,36)(38,39)(41,42)/F:19,20,14,13,1,2,24,22,3,4,5,21,23,25,7,6,9,8,27,26,12,10,11,28,15,17,16,18,29,30,31,32,37,40,38,39,33,41,35,34,42,36,43,44/E:(1,2)(9,10)(22,23)(35,36)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;;;;;;s8;s15;s17;s22;;s16s25;s18s24;s21;s19s20s28;s27;s16s23;s15s26;d15;d16;d17;d18;s9;s10;s11;s12;s17;s18;s29;s25s28;s1;s2;s3;s4;s5;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;s43;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-7.5523,1.1413,0;-8.4347,3.367,0;-11.0364,3.8478,0;-9.9029,-.9741,0;-6.4603,6.8457,0;-7.8236,6.4696,0;-5.2145,4.9888,0;-8.0459,.2717,0;-10.1667,3.3542,0;-8.5396,-.598,0;-7.0714,3.743,0;-7.5651,2.8733,0;-9.0332,-1.4677,0;-6.0842,5.4824,0;-6.9539,5.976,0;-9.5268,-2.3374,0;-9.2971,2.8606,0;-8.0587,2.0037,0;-6.5524,1.1487,0;-8.4421,4.3669,0;-11.0438,4.8478,0;-10.7652,-1.4804,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-11.8988,3.3415,0;-9.9102,.0259,0;-7.4475,5.1063,0;-6.5778,4.6127,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0254,6.5989,0;-6.8951,7.0925,0;-6.2135,7.2805,0;-7.5768,6.9044,0;-8.0704,6.0348,0;-8.2584,6.7164,0;-5.4613,4.5539,0;-4.9677,5.4236,0;-8.4808,.5185,0;-7.6111,.0248,0;-9.9199,3.7891,0;-10.4136,2.9194,0;-8.9744,-.3512,0;-8.1047,-.8448,0;-7.5063,3.9898,0;-6.6366,3.4962,0;-7.1302,2.6265,0;-8.5983,-1.7145,0;-5.8374,5.9172,0;-10.0268,-2.3411,0;-9.2736,-2.7685,0;-9.2934,2.3606,0;-8.5587,2,0;2.1662,.2456,0;-5.638,3.2323,0;-3.0521,6.2585,0;.433,3.2604,0;-12.3336,3.5883,0;-10.3451,.2727,0;-7.9475,5.1026,0;
Duplicates	ChEBI190888_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p0.sdf