CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00829_t1 (935)

Formula C₁₆H₁₃ClN₂O

MW 284.74

InChIKey CCSFPIBRCHLPFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

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 3.28

logP 2.9772

PSA 32.67

MR 87.951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.69096

PM7_Total_Energy_ev -3074.13776

PM7_Electronic_Energy_ev -21910.16506

PM7_Dipole_Debye 2.95484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 277.79

PM7_COSMO_Volue_cubic_ang 323.8

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.9210471944840704

OPENEYE_Name (5~{R})-7-chloro-1-methyl-5-phenyl-5~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2c3cc(ccc3N(C(=O)C=N2)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@H](N=CC(=O)N2C)c1ccccc1

InChI 1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-10,16H,1H3

InChI_3D 1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-10,16H,1H3/t16-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,20,17,18,19/E:(3,4)(5,6)/rA:33cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s13d15;s11s14s16;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s16;s16;/rC:4.5042,-2.3577,0;3.5174,-2.5202,0;4.8623,-1.424,0;2.8823,-1.7411,0;4.2272,-.6449,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;4.8201,-2.7453,0;3.3404,-2.9878,0;5.356,-1.3449,0;2.389,-1.8223,0;4.4063,-.178,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates DB00829_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00829_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00829_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00829_t1.sdf

Formula	C₁₆H₁₃ClN₂O
MW	284.74
InChIKey	CCSFPIBRCHLPFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
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	3.28
logP	2.9772
PSA	32.67
MR	87.951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.69096
PM7_Total_Energy_ev	-3074.13776
PM7_Electronic_Energy_ev	-21910.16506
PM7_Dipole_Debye	2.95484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	277.79
PM7_COSMO_Volue_cubic_ang	323.8
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.9210471944840704
OPENEYE_Name	(5~{R})-7-chloro-1-methyl-5-phenyl-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2c3cc(ccc3N(C(=O)C=N2)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N=CC(=O)N2C)c1ccccc1
InChI	1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-10,16H,1H3
InChI_3D	1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-10,16H,1H3/t16-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,20,17,18,19/E:(3,4)(5,6)/rA:33cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s13d15;s11s14s16;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s16;s16;/rC:4.5042,-2.3577,0;3.5174,-2.5202,0;4.8623,-1.424,0;2.8823,-1.7411,0;4.2272,-.6449,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;4.8201,-2.7453,0;3.3404,-2.9878,0;5.356,-1.3449,0;2.389,-1.8223,0;4.4063,-.178,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	DB00829_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00829_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00829_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00829_t1.sdf