CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13437 (11185)

Formula C₁₆H₁₅ClN₂

MW 270.76

InChIKey YLCXGBZIZBEVPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.1278

PSA 15.6

MR 87.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.62395

PM7_Total_Energy_ev -2805.81392

PM7_Electronic_Energy_ev -20020.54397

PM7_Dipole_Debye 3.93845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 286.37

PM7_COSMO_Volue_cubic_ang 320.72

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.420000031891823

OPENEYE_Name (1~{R})-7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine

SMILES c1ccc(cc1)C2=NCCN(c3c2cc(cc3)Cl)C

Canonical_SMILES Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1

InChI 1/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3

InChI_3D 1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,14,15,8,9,12,10,11,13,19,17,18/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s14;s11s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.7246,1.4039,0;3.0873,2.1814,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;2.9716,2.6678,0;3.5353,2.4034,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates DB13437

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13437.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13437.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13437.sdf

Formula	C₁₆H₁₅ClN₂
MW	270.76
InChIKey	YLCXGBZIZBEVPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.1278
PSA	15.6
MR	87.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.62395
PM7_Total_Energy_ev	-2805.81392
PM7_Electronic_Energy_ev	-20020.54397
PM7_Dipole_Debye	3.93845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	286.37
PM7_COSMO_Volue_cubic_ang	320.72
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.420000031891823
OPENEYE_Name	(1~{R})-7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILES	c1ccc(cc1)C2=NCCN(c3c2cc(cc3)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1
InChI	1/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
InChI_3D	1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,14,15,8,9,12,10,11,13,19,17,18/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s14;s11s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.7246,1.4039,0;3.0873,2.1814,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;2.9716,2.6678,0;3.5353,2.4034,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	DB13437
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13437.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13437.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13437.sdf