CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01588_t0 (1814)

Formula C₁₉H₁₇ClN₂O

MW 324.81

InChIKey MWQCHHACWWAQLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

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 3.98

logP 3.4346

PSA 32.67

MR 100.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.51648

PM7_Total_Energy_ev -3496.24048

PM7_Electronic_Energy_ev -27292.36642

PM7_Dipole_Debye 3.39951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 325.73

PM7_COSMO_Volue_cubic_ang 388.17

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.1363787439613526

OPENEYE_Name 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC4CC4

Canonical_SMILES Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1

InChI 1/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2

InChI_3D 1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2

AuxInfo 1/0/N:1,2,3,4,5,16,17,7,6,8,15,19,18,9,12,10,11,14,13,23,20,21,22/E:(2,3)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s16;s16s17;s18;d13s15;s11s14s19;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;/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;3.0873,2.1814,0;3.7246,1.4039,0;1.6733,5.2341,0;.7585,5.638,0;.8653,4.6418,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.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;1.9515,5.6496,0;2.0343,4.8881,0;.2597,5.6716,0;.8782,6.1234,0;.385,4.5026,0;2.0865,3.2923,0;1.1893,2.8508,0;

Duplicates DB01588_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t0.sdf

Formula	C₁₉H₁₇ClN₂O
MW	324.81
InChIKey	MWQCHHACWWAQLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
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	3.98
logP	3.4346
PSA	32.67
MR	100.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.51648
PM7_Total_Energy_ev	-3496.24048
PM7_Electronic_Energy_ev	-27292.36642
PM7_Dipole_Debye	3.39951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	325.73
PM7_COSMO_Volue_cubic_ang	388.17
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.1363787439613526
OPENEYE_Name	7-chloro-1-(cyclopropylmethyl)-5-phenyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC4CC4
Canonical_SMILES	Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1
InChI	1/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
InChI_3D	1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
AuxInfo	1/0/N:1,2,3,4,5,16,17,7,6,8,15,19,18,9,12,10,11,14,13,23,20,21,22/E:(2,3)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s16;s16s17;s18;d13s15;s11s14s19;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;/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;3.0873,2.1814,0;3.7246,1.4039,0;1.6733,5.2341,0;.7585,5.638,0;.8653,4.6418,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.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;1.9515,5.6496,0;2.0343,4.8881,0;.2597,5.6716,0;.8782,6.1234,0;.385,4.5026,0;2.0865,3.2923,0;1.1893,2.8508,0;
Duplicates	DB01588_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t0.sdf