CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01559_t1 (1779)

Formula C₁₆H₁₅ClN₂OS

MW 318.82

InChIKey WSIKBRODFZLSAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.6011

PSA 60.91

MR 95.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.15503

PM7_Total_Energy_ev -3276.24274

PM7_Electronic_Energy_ev -24036.50077

PM7_Dipole_Debye 5.3157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 308.2

PM7_COSMO_Volue_cubic_ang 362.03

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 3.133690046415678

OPENEYE_Name (5~{S})-5-(2-chlorophenyl)-7-ethyl-1-methyl-5~{H}-thieno[2,3-e][1,4]diazepin-2-one

SMILES c1ccc(c(c1)C2c3cc(sc3N(C(=O)C=N2)C)CC)Cl

Canonical_SMILES CCc1sc2c(c1)[C@H](N=CC(=O)N2C)c1ccccc1Cl

InChI 1/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-9,15H,3H2,1-2H3

InChI_3D 1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-9,15H,3H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,13,9,6,7,8,12,11,10,21,17,18,19,20/rA:36cCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;s6s7;;s12;;;s9s14;s11d13;s10s12s15;d12;s9s10;s8;s1;s2;s3;s4;s5;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.4617,3.005,0;.0952,3.8356,0;-.026,2.1049,0;1.0979,3.7654,0;3.1582,.8139,0;.9767,2.0346,0;2.2003,.5077,0;1.5438,2.8645,0;3.7428,.0008,0;2.1989,-.4923,0;1.4123,1.1345,0;.434,-.9043,0;;5.7428,-.0092,0;1.6395,-2.0957,0;4.7428,-.0042,0;.4318,.9084,0;1.4131,-1.1217,0;-.1877,-1.6876,0;3.15,-.8066,0;2.5413,2.7947,0;-.9605,3.04,0;-.1246,4.2848,0;-.3063,1.6908,0;1.3764,4.1807,0;3.315,1.2887,0;1.8027,1.4469,0;-.5,-.0009,0;5.7453,.4908,0;5.7403,-.5092,0;6.2428,-.0117,0;2.1265,-1.9825,0;1.1525,-2.2089,0;1.7528,-2.5827,0;4.7453,.4958,0;4.7403,-.5042,0;

Duplicates DB01559_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t1.sdf

Formula	C₁₆H₁₅ClN₂OS
MW	318.82
InChIKey	WSIKBRODFZLSAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.6011
PSA	60.91
MR	95.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.15503
PM7_Total_Energy_ev	-3276.24274
PM7_Electronic_Energy_ev	-24036.50077
PM7_Dipole_Debye	5.3157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	308.2
PM7_COSMO_Volue_cubic_ang	362.03
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	3.133690046415678
OPENEYE_Name	(5~{S})-5-(2-chlorophenyl)-7-ethyl-1-methyl-5~{H}-thieno[2,3-e][1,4]diazepin-2-one
SMILES	c1ccc(c(c1)C2c3cc(sc3N(C(=O)C=N2)C)CC)Cl
Canonical_SMILES	CCc1sc2c(c1)[C@H](N=CC(=O)N2C)c1ccccc1Cl
InChI	1/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-9,15H,3H2,1-2H3
InChI_3D	1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-9,15H,3H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,13,9,6,7,8,12,11,10,21,17,18,19,20/rA:36cCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;s6s7;;s12;;;s9s14;s11d13;s10s12s15;d12;s9s10;s8;s1;s2;s3;s4;s5;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.4617,3.005,0;.0952,3.8356,0;-.026,2.1049,0;1.0979,3.7654,0;3.1582,.8139,0;.9767,2.0346,0;2.2003,.5077,0;1.5438,2.8645,0;3.7428,.0008,0;2.1989,-.4923,0;1.4123,1.1345,0;.434,-.9043,0;;5.7428,-.0092,0;1.6395,-2.0957,0;4.7428,-.0042,0;.4318,.9084,0;1.4131,-1.1217,0;-.1877,-1.6876,0;3.15,-.8066,0;2.5413,2.7947,0;-.9605,3.04,0;-.1246,4.2848,0;-.3063,1.6908,0;1.3764,4.1807,0;3.315,1.2887,0;1.8027,1.4469,0;-.5,-.0009,0;5.7453,.4908,0;5.7403,-.5092,0;6.2428,-.0117,0;2.1265,-1.9825,0;1.1525,-2.2089,0;1.7528,-2.5827,0;4.7453,.4958,0;4.7403,-.5042,0;
Duplicates	DB01559_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t1.sdf