CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106889 (7313)

Formula C₂₄H₂₉N₃O₅S

MW 471.57

InChIKey HECCDGMGLZRKDV-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.8091

PSA 142.06

MR 124.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.42189

PM7_Total_Energy_ev -5549.39508

PM7_Electronic_Energy_ev -50227.55556

PM7_Dipole_Debye 4.25198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 466.63

PM7_COSMO_Volue_cubic_ang 578.51

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.5909482086278333

OPENEYE_Name (1~{S},2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[[2-(hydroxyamino)-2-oxo-ethoxy]methyl]-3-(phenylsulfanylmethyl)cyclopropanecarboxamide

SMILES c1ccc(cc1)CC(C(=O)NC)NC(=O)C2C(C2CSc3ccccc3)COCC(=O)NO

Canonical_SMILES ONC(=O)COC[C@H]1[C@@H]([C@H]1C(=O)N[C@H](C(=O)NC)Cc1ccccc1)CSc1ccccc1

InChI 1/C24H29N3O5S/c1-25-23(29)20(12-16-8-4-2-5-9-16)26-24(30)22-18(13-32-14-21(28)27-31)19(22)15-33-17-10-6-3-7-11-17/h2-11,18-20,22,31H,12-15H2,1H3,(H,25,29)(H,26,30)(H,27,28)/f/h25-27H

InChI_3D 1S/C24H29N3O5S/c1-25-23(29)20(12-16-8-4-2-5-9-16)26-24(30)22-18(13-32-14-21(28)27-31)19(22)15-33-17-10-6-3-7-11-17/h2-11,18-20,22,31H,12-15H2,1H3,(H,25,29)(H,26,30)(H,27,28)/t18-,19-,20-,22-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,22,21,23,11,12,17,18,24,14,16,15,13,26,25,27,29,30,28,31,32,33/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s16;s16s17;;s11;s14;s17;s18;s15s20;s13s24;s15s19;s14;d13;d14;d15;s27;s21s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s31;/rC:;1.1736,11.8375,0;-.8675,.4975,0;.8675,.4975,0;.3061,11.34,0;2.0411,11.34,0;-.8675,1.5027,0;.8675,1.5027,0;.3061,10.3348,0;2.0411,10.3348,0;0,2.0104,0;1.1736,9.8271,0;-.866,5.5104,0;-5.9671,9.0542,0;1,4.0104,0;-.866,6.5104,0;-1.8509,6.6837,0;-1.208,7.4521,0;2.5,4.8764,0;0,3.0104,0;-5.1005,8.5552,0;-3.3674,7.557,0;.3075,8.3271,0;0,4.0104,0;0,5.0104,0;1.5,4.8764,0;-5.9682,10.0542,0;-1.7321,5.0104,0;-6.8326,8.5533,0;1.5,3.1444,0;-6.8347,10.5533,0;-4.234,8.0561,0;1.1736,8.8271,0;0,-.5,0;1.1736,12.3375,0;-1.3001,.2469,0;1.3001,.2469,0;-.1266,11.5906,0;2.4737,11.5906,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1277,10.0861,0;2.4748,10.0861,0;-.3736,6.597,0;-2.0216,6.2137,0;-1.5297,7.8349,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-5.3501,8.1219,0;-4.851,8.9884,0;-3.1179,7.9903,0;-3.6169,7.1238,0;.5575,7.8941,0;.0575,8.7601,0;-.5,4.0104,0;.433,5.2604,0;1.25,5.3094,0;-5.5354,10.3047,0;-6.8353,11.0533,0;

Duplicates CHEMBL106889

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106889.sdf

Formula	C₂₄H₂₉N₃O₅S
MW	471.57
InChIKey	HECCDGMGLZRKDV-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.8091
PSA	142.06
MR	124.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.42189
PM7_Total_Energy_ev	-5549.39508
PM7_Electronic_Energy_ev	-50227.55556
PM7_Dipole_Debye	4.25198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	466.63
PM7_COSMO_Volue_cubic_ang	578.51
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.5909482086278333
OPENEYE_Name	(1~{S},2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[[2-(hydroxyamino)-2-oxo-ethoxy]methyl]-3-(phenylsulfanylmethyl)cyclopropanecarboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC)NC(=O)C2C(C2CSc3ccccc3)COCC(=O)NO
Canonical_SMILES	ONC(=O)COC[C@H]1[C@@H]([C@H]1C(=O)N[C@H](C(=O)NC)Cc1ccccc1)CSc1ccccc1
InChI	1/C24H29N3O5S/c1-25-23(29)20(12-16-8-4-2-5-9-16)26-24(30)22-18(13-32-14-21(28)27-31)19(22)15-33-17-10-6-3-7-11-17/h2-11,18-20,22,31H,12-15H2,1H3,(H,25,29)(H,26,30)(H,27,28)/f/h25-27H
InChI_3D	1S/C24H29N3O5S/c1-25-23(29)20(12-16-8-4-2-5-9-16)26-24(30)22-18(13-32-14-21(28)27-31)19(22)15-33-17-10-6-3-7-11-17/h2-11,18-20,22,31H,12-15H2,1H3,(H,25,29)(H,26,30)(H,27,28)/t18-,19-,20-,22-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,22,21,23,11,12,17,18,24,14,16,15,13,26,25,27,29,30,28,31,32,33/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s16;s16s17;;s11;s14;s17;s18;s15s20;s13s24;s15s19;s14;d13;d14;d15;s27;s21s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s31;/rC:;1.1736,11.8375,0;-.8675,.4975,0;.8675,.4975,0;.3061,11.34,0;2.0411,11.34,0;-.8675,1.5027,0;.8675,1.5027,0;.3061,10.3348,0;2.0411,10.3348,0;0,2.0104,0;1.1736,9.8271,0;-.866,5.5104,0;-5.9671,9.0542,0;1,4.0104,0;-.866,6.5104,0;-1.8509,6.6837,0;-1.208,7.4521,0;2.5,4.8764,0;0,3.0104,0;-5.1005,8.5552,0;-3.3674,7.557,0;.3075,8.3271,0;0,4.0104,0;0,5.0104,0;1.5,4.8764,0;-5.9682,10.0542,0;-1.7321,5.0104,0;-6.8326,8.5533,0;1.5,3.1444,0;-6.8347,10.5533,0;-4.234,8.0561,0;1.1736,8.8271,0;0,-.5,0;1.1736,12.3375,0;-1.3001,.2469,0;1.3001,.2469,0;-.1266,11.5906,0;2.4737,11.5906,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1277,10.0861,0;2.4748,10.0861,0;-.3736,6.597,0;-2.0216,6.2137,0;-1.5297,7.8349,0;2.5,4.3764,0;3,4.8764,0;2.5,5.3764,0;-.5,3.0104,0;.5,3.0104,0;-5.3501,8.1219,0;-4.851,8.9884,0;-3.1179,7.9903,0;-3.6169,7.1238,0;.5575,7.8941,0;.0575,8.7601,0;-.5,4.0104,0;.433,5.2604,0;1.25,5.3094,0;-5.5354,10.3047,0;-6.8353,11.0533,0;
Duplicates	CHEMBL106889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106889.sdf