CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100644_t0 (689)

Formula C₁₉H₁₇N₃O₄S

MW 383.42

InChIKey ZIJMBZFYYQTRSY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 4.3765

PSA 119.47

MR 111.985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.53496

PM7_Total_Energy_ev -4475.72788

PM7_Electronic_Energy_ev -36054.47113

PM7_Dipole_Debye 9.19196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.851

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 350.72

PM7_COSMO_Volue_cubic_ang 425.6

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 7.851

PM7_Energy_Gap_ev 6.725

PM7_Global_Hardness_ev 3.3625

PM7_Global_Softness_ev 0.29739776951672864

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -0.840625

PM7_Electrophilicity_ev 2.995781747211896

OPENEYE_Name 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one

SMILES c1cc(cc(c1)[N+](=O)[O-])CN2c3c4cc(ccc4sc3C(=O)NCC2)OC

Canonical_SMILES COc1ccc2c(c1)c1N(CCNC(=O)c1s2)Cc1cccc(c1)[N](=O)O

InChI 1/C19H17N3O4S/c1-26-14-5-6-16-15(10-14)17-18(27-16)19(23)20-7-8-21(17)11-12-3-2-4-13(9-12)22(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H18N3O4S/c1-26-14-5-6-16-15(10-14)17-18(27-16)19(23)20-7-8-21(17)11-12-3-2-4-13(9-12)22(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)(H,24,25)

AuxInfo 1/1/N:18,1,2,3,4,5,16,17,7,6,19,9,11,12,8,13,10,14,15,20,21,22,24,23,25,26,27/E:(24,25)/F:m/E:m/CRV:22.5/rA:44cCCCCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s8;d3s7;s4d6;s5d8;d10;s14;;s16;;s9;s15s16;s10s17s19;s11;s22;d15;d22;s12s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.1398,-3.3015,0;1.0856,-3.6261,0;.702,-1.6632,0;.8675,1.5027,0;1.6478,-1.9878,0;.8675,.4975,0;2.5219,-1.5021,0;0,2.0104,0;-.0521,-2.3201,0;1.8396,-2.9693,0;3.254,-2.1833,0;4.243,-2.0357,0;4.3803,-.239,0;3.4251,.0571,0;-1.752,-2.6524,0;1.7328,-.0038,0;4.7443,-1.1704,0;2.5981,-.505,0;0,3.0104,0;-.866,3.5104,0;4.8052,-2.8628,0;.866,3.5104,0;-.9979,-1.9955,0;2.8323,-3.0901,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.2373,-3.6299,0;1.1815,-4.1168,0;.606,-1.1725,0;1.3012,1.7514,0;4.8748,-.1652,0;4.4184,.2595,0;3.6758,.4898,0;3.0591,.3977,0;-1.4235,-3.0294,0;-2.0804,-2.2753,0;-2.129,-2.9808,0;1.4822,-.4364,0;1.9834,.4289,0;5.2428,-1.2085,0;

Duplicates CHEMBL100644_t0;CHEMBL100644_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100644_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100644_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100644_t0.sdf

Formula	C₁₉H₁₇N₃O₄S
MW	383.42
InChIKey	ZIJMBZFYYQTRSY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	4.3765
PSA	119.47
MR	111.985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.53496
PM7_Total_Energy_ev	-4475.72788
PM7_Electronic_Energy_ev	-36054.47113
PM7_Dipole_Debye	9.19196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.851
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	350.72
PM7_COSMO_Volue_cubic_ang	425.6
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	7.851
PM7_Energy_Gap_ev	6.725
PM7_Global_Hardness_ev	3.3625
PM7_Global_Softness_ev	0.29739776951672864
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-0.840625
PM7_Electrophilicity_ev	2.995781747211896
OPENEYE_Name	9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])CN2c3c4cc(ccc4sc3C(=O)NCC2)OC
Canonical_SMILES	COc1ccc2c(c1)c1N(CCNC(=O)c1s2)Cc1cccc(c1)[N](=O)O
InChI	1/C19H17N3O4S/c1-26-14-5-6-16-15(10-14)17-18(27-16)19(23)20-7-8-21(17)11-12-3-2-4-13(9-12)22(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H18N3O4S/c1-26-14-5-6-16-15(10-14)17-18(27-16)19(23)20-7-8-21(17)11-12-3-2-4-13(9-12)22(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)(H,24,25)
AuxInfo	1/1/N:18,1,2,3,4,5,16,17,7,6,19,9,11,12,8,13,10,14,15,20,21,22,24,23,25,26,27/E:(24,25)/F:m/E:m/CRV:22.5/rA:44cCCCCCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s8;d3s7;s4d6;s5d8;d10;s14;;s16;;s9;s15s16;s10s17s19;s11;s22;d15;d22;s12s18;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.1398,-3.3015,0;1.0856,-3.6261,0;.702,-1.6632,0;.8675,1.5027,0;1.6478,-1.9878,0;.8675,.4975,0;2.5219,-1.5021,0;0,2.0104,0;-.0521,-2.3201,0;1.8396,-2.9693,0;3.254,-2.1833,0;4.243,-2.0357,0;4.3803,-.239,0;3.4251,.0571,0;-1.752,-2.6524,0;1.7328,-.0038,0;4.7443,-1.1704,0;2.5981,-.505,0;0,3.0104,0;-.866,3.5104,0;4.8052,-2.8628,0;.866,3.5104,0;-.9979,-1.9955,0;2.8323,-3.0901,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.2373,-3.6299,0;1.1815,-4.1168,0;.606,-1.1725,0;1.3012,1.7514,0;4.8748,-.1652,0;4.4184,.2595,0;3.6758,.4898,0;3.0591,.3977,0;-1.4235,-3.0294,0;-2.0804,-2.2753,0;-2.129,-2.9808,0;1.4822,-.4364,0;1.9834,.4289,0;5.2428,-1.2085,0;
Duplicates	CHEMBL100644_t0;CHEMBL100644_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100644_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100644_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100644_t0.sdf