CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103509 (3618)

Formula C₂₃H₂₉N₃O₄S

MW 443.56

InChIKey AHVFFLZKDZHMQR-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.6119

PSA 132.83

MR 121.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.23727

PM7_Total_Energy_ev -5132.68973

PM7_Electronic_Energy_ev -44107.86818

PM7_Dipole_Debye 2.39673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 447.35

PM7_COSMO_Volue_cubic_ang 557.81

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.2803330924019893

OPENEYE_Name (2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-(3-phenylpropanoylamino)propanamide

SMILES c1ccc(cc1)CCC(=O)NC(C(=O)NCc2ccccc2)CSCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)CCc1ccccc1

InChI 1/C23H29N3O4S/c27-21(14-13-18-8-3-1-4-9-18)25-20(17-31-15-7-12-22(28)26-30)23(29)24-16-19-10-5-2-6-11-19/h1-6,8-11,20,30H,7,12-17H2,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H

InChI_3D 1S/C23H29N3O4S/c27-21(14-13-18-8-3-1-4-9-18)25-20(17-31-15-7-12-22(28)26-30)23(29)24-16-19-10-5-2-6-11-19/h1-6,8-11,20,30H,7,12-17H2,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,20,7,8,9,10,19,16,18,21,17,22,11,12,23,13,14,15,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13s16;s14;s19;s20;;s15s22;s15s17;s13s23;s14;d13;d14;d15;s26;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-6.3764,7.3764,0;-.8675,.4975,0;.8675,.4975,0;-5.8789,6.5089,0;-5.8789,8.2439,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8737,6.5089,0;-4.8737,8.2439,0;0,2.0104,0;-4.366,7.3764,0;0,5.0104,0;5.134,6.5104,0;-1.866,6.5104,0;0,3.0104,0;-3.366,7.3764,0;0,4.0104,0;4.134,6.5104,0;3.134,6.5104,0;2.134,6.5104,0;.134,6.5104,0;-.866,6.5104,0;-2.366,7.3764,0;-.866,5.5104,0;5.634,5.6444,0;.866,5.5104,0;5.634,7.3764,0;-2.366,5.6444,0;6.634,5.6444,0;1.134,6.5104,0;0,-.5,0;-6.8764,7.3764,0;-1.3001,.2469,0;1.3001,.2469,0;-6.1296,6.0763,0;-6.1296,8.6766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.625,6.0752,0;-4.625,8.6777,0;-.5,3.0104,0;.5,3.0104,0;-3.366,6.8764,0;-3.366,7.8764,0;.5,4.0104,0;-.5,4.0104,0;4.134,7.0104,0;4.134,6.0104,0;3.134,7.0104,0;3.134,6.0104,0;2.134,7.0104,0;2.134,6.0104,0;.134,6.0104,0;.134,7.0104,0;-.866,7.0104,0;-2.116,7.8094,0;-1.299,5.2604,0;5.384,5.2114,0;6.884,5.2114,0;

Duplicates CHEMBL103509

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103509.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103509.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103509.sdf

Formula	C₂₃H₂₉N₃O₄S
MW	443.56
InChIKey	AHVFFLZKDZHMQR-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.6119
PSA	132.83
MR	121.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.23727
PM7_Total_Energy_ev	-5132.68973
PM7_Electronic_Energy_ev	-44107.86818
PM7_Dipole_Debye	2.39673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	447.35
PM7_COSMO_Volue_cubic_ang	557.81
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.2803330924019893
OPENEYE_Name	(2~{R})-~{N}-benzyl-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-2-(3-phenylpropanoylamino)propanamide
SMILES	c1ccc(cc1)CCC(=O)NC(C(=O)NCc2ccccc2)CSCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)CCc1ccccc1
InChI	1/C23H29N3O4S/c27-21(14-13-18-8-3-1-4-9-18)25-20(17-31-15-7-12-22(28)26-30)23(29)24-16-19-10-5-2-6-11-19/h1-6,8-11,20,30H,7,12-17H2,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H
InChI_3D	1S/C23H29N3O4S/c27-21(14-13-18-8-3-1-4-9-18)25-20(17-31-15-7-12-22(28)26-30)23(29)24-16-19-10-5-2-6-11-19/h1-6,8-11,20,30H,7,12-17H2,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,20,7,8,9,10,19,16,18,21,17,22,11,12,23,13,14,15,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13s16;s14;s19;s20;;s15s22;s15s17;s13s23;s14;d13;d14;d15;s26;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-6.3764,7.3764,0;-.8675,.4975,0;.8675,.4975,0;-5.8789,6.5089,0;-5.8789,8.2439,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8737,6.5089,0;-4.8737,8.2439,0;0,2.0104,0;-4.366,7.3764,0;0,5.0104,0;5.134,6.5104,0;-1.866,6.5104,0;0,3.0104,0;-3.366,7.3764,0;0,4.0104,0;4.134,6.5104,0;3.134,6.5104,0;2.134,6.5104,0;.134,6.5104,0;-.866,6.5104,0;-2.366,7.3764,0;-.866,5.5104,0;5.634,5.6444,0;.866,5.5104,0;5.634,7.3764,0;-2.366,5.6444,0;6.634,5.6444,0;1.134,6.5104,0;0,-.5,0;-6.8764,7.3764,0;-1.3001,.2469,0;1.3001,.2469,0;-6.1296,6.0763,0;-6.1296,8.6766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.625,6.0752,0;-4.625,8.6777,0;-.5,3.0104,0;.5,3.0104,0;-3.366,6.8764,0;-3.366,7.8764,0;.5,4.0104,0;-.5,4.0104,0;4.134,7.0104,0;4.134,6.0104,0;3.134,7.0104,0;3.134,6.0104,0;2.134,7.0104,0;2.134,6.0104,0;.134,6.0104,0;.134,7.0104,0;-.866,7.0104,0;-2.116,7.8094,0;-1.299,5.2604,0;5.384,5.2114,0;6.884,5.2114,0;
Duplicates	CHEMBL103509
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103509.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103509.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103509.sdf