CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01559_t0 (1778)

Formula C₁₆H₁₅ClN₂OS

MW 318.82

InChIKey CHBRHODLKOZEPZ-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 0

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 3.88

logP 3.2783

PSA 60.91

MR 95.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.21105

PM7_Total_Energy_ev -3278.59444

PM7_Electronic_Energy_ev -23970.60935

PM7_Dipole_Debye 6.21187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 313.77

PM7_COSMO_Volue_cubic_ang 363.16

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.973090255991969

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

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(s3)CC)C)Cl

Canonical_SMILES CCc1sc2c(c1)C(=NCC(=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/h4-8H,3,9H2,1-2H3

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/h4-8H,3,9H2,1-2H3

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:36nCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;s6s7;;s12;;;s9s14;d11s13;s10s12s15;d12;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.9805,4.1118,0;2.2502,4.795,0;2.7596,3.1364,0;1.2893,4.4998,0;3.1582,.8139,0;1.7987,2.8413,0;2.2003,.5077,0;1.0587,3.5215,0;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;.1028,3.2279,0;3.4585,4.2586,0;2.3628,5.2821,0;3.1262,2.7964,0;.9242,4.8414,0;3.315,1.2887,0;-.3907,-.3121,0;-.3918,.3106,0;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_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t0.sdf

Formula	C₁₆H₁₅ClN₂OS
MW	318.82
InChIKey	CHBRHODLKOZEPZ-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	0
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	3.88
logP	3.2783
PSA	60.91
MR	95.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.21105
PM7_Total_Energy_ev	-3278.59444
PM7_Electronic_Energy_ev	-23970.60935
PM7_Dipole_Debye	6.21187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	313.77
PM7_COSMO_Volue_cubic_ang	363.16
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.973090255991969
OPENEYE_Name	5-(2-chlorophenyl)-7-ethyl-1-methyl-3~{H}-thieno[2,3-e][1,4]diazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(s3)CC)C)Cl
Canonical_SMILES	CCc1sc2c(c1)C(=NCC(=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/h4-8H,3,9H2,1-2H3
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/h4-8H,3,9H2,1-2H3
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:36nCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d5;d7;s6s7;;s12;;;s9s14;d11s13;s10s12s15;d12;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.9805,4.1118,0;2.2502,4.795,0;2.7596,3.1364,0;1.2893,4.4998,0;3.1582,.8139,0;1.7987,2.8413,0;2.2003,.5077,0;1.0587,3.5215,0;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;.1028,3.2279,0;3.4585,4.2586,0;2.3628,5.2821,0;3.1262,2.7964,0;.9242,4.8414,0;3.315,1.2887,0;-.3907,-.3121,0;-.3918,.3106,0;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_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01559_t0.sdf