CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13324_t0 (11059)

Formula C₁₆H₁₇ClN₂O

MW 288.78

InChIKey IQWYAQCHYZHJOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

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 2.79

logP 3.1065

PSA 32.67

MR 89.718

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.18833

PM7_Total_Energy_ev -3128.97418

PM7_Electronic_Energy_ev -22894.72937

PM7_Dipole_Debye 3.4694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 296.4

PM7_COSMO_Volue_cubic_ang 339.04

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.063887109422126

OPENEYE_Name 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one

SMILES c1cc(cc2c1N(C(=O)CN=C2C3=CCCCC3)C)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=NCC(=O)N2C)C1=CCCCC1

InChI 1/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3

InChI_3D 1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3

AuxInfo 1/0/N:16,14,11,15,7,12,2,1,3,13,9,6,4,5,10,8,20,17,18,19/rA:37nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;;s7;s9;s10;s11;s12s14;;d8s13;s5s10s16;d10;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;1.7617,-2.285,0;2.6022,-.0243,0;2.6215,-1.7742,0;3.0873,2.1814,0;1.7684,-3.285,0;3.4968,-2.2684,0;3.7246,1.4039,0;2.6437,-3.7792,0;3.5123,-3.2735,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;1.3263,-2.0391,0;1.6014,-3.7563,0;1.2753,-3.2019,0;3.6623,-1.7967,0;3.9903,-2.3486,0;4.032,1.7982,0;4.1769,1.1908,0;2.9672,-4.1604,0;2.3252,-4.1647,0;4.0037,-3.181,0;3.6869,-3.742,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates DB13324_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13324_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13324_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13324_t0.sdf

Formula	C₁₆H₁₇ClN₂O
MW	288.78
InChIKey	IQWYAQCHYZHJOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
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	2.79
logP	3.1065
PSA	32.67
MR	89.718
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.18833
PM7_Total_Energy_ev	-3128.97418
PM7_Electronic_Energy_ev	-22894.72937
PM7_Dipole_Debye	3.4694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	296.4
PM7_COSMO_Volue_cubic_ang	339.04
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.063887109422126
OPENEYE_Name	7-chloro-5-(cyclohexen-1-yl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1cc(cc2c1N(C(=O)CN=C2C3=CCCCC3)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=NCC(=O)N2C)C1=CCCCC1
InChI	1/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
InChI_3D	1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
AuxInfo	1/0/N:16,14,11,15,7,12,2,1,3,13,9,6,4,5,10,8,20,17,18,19/rA:37nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;;s7;s9;s10;s11;s12s14;;d8s13;s5s10s16;d10;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;1.7617,-2.285,0;2.6022,-.0243,0;2.6215,-1.7742,0;3.0873,2.1814,0;1.7684,-3.285,0;3.4968,-2.2684,0;3.7246,1.4039,0;2.6437,-3.7792,0;3.5123,-3.2735,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;1.3263,-2.0391,0;1.6014,-3.7563,0;1.2753,-3.2019,0;3.6623,-1.7967,0;3.9903,-2.3486,0;4.032,1.7982,0;4.1769,1.1908,0;2.9672,-4.1604,0;2.3252,-4.1647,0;4.0037,-3.181,0;3.6869,-3.742,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	DB13324_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13324_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13324_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13324_t0.sdf