CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01489_s0_t1 (1689)

Formula C₁₉H₁₈ClN₃O₃

MW 371.82

InChIKey ZJMDBAWCKGPCAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.0031

PSA 62.21

MR 106.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.75725

PM7_Total_Energy_ev -4286.79588

PM7_Electronic_Energy_ev -34943.81254

PM7_Dipole_Debye 2.90899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 355.29

PM7_COSMO_Volue_cubic_ang 424

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.69432009569378

OPENEYE_Name [(5~{R})-7-chloro-1-methyl-2-oxo-5-phenyl-5~{H}-1,4-benzodiazepin-3-yl] ~{N},~{N}-dimethylcarbamate

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

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

InChI 1/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,16H,1-3H3

InChI_3D 1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,16H,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:18,19,17,1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,26,20,22,21,23,24,25/E:(1,2)(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14;;;;s13d16;s11s14s17;s15s18s19;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;5.7123,2.7683,0;3.7246,1.4039,0;1.6379,3.0716,0;6.9704,3.9588,0;7.3723,2.274,0;3.5069,.4226,0;2.0794,2.1743,0;6.685,3.0004,0;3.5119,3.0868,0;5.025,3.4947,0;5.4268,1.8099,0;-.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;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;6.4912,4.1015,0;7.4496,3.8161,0;7.1131,4.438,0;7.7355,2.6176,0;7.0091,1.9303,0;7.7159,1.9108,0;

Duplicates DB01489_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t1.sdf

Formula	C₁₉H₁₈ClN₃O₃
MW	371.82
InChIKey	ZJMDBAWCKGPCAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.0031
PSA	62.21
MR	106.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.75725
PM7_Total_Energy_ev	-4286.79588
PM7_Electronic_Energy_ev	-34943.81254
PM7_Dipole_Debye	2.90899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	355.29
PM7_COSMO_Volue_cubic_ang	424
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.69432009569378
OPENEYE_Name	[(5~{R})-7-chloro-1-methyl-2-oxo-5-phenyl-5~{H}-1,4-benzodiazepin-3-yl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc(cc1)C2c3cc(ccc3N(C(=O)C(=N2)OC(=O)N(C)C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N=C(C(=O)N2C)OC(=O)N(C)C)c1ccccc1
InChI	1/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,16H,1-3H3
InChI_3D	1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,16H,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:18,19,17,1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,26,20,22,21,23,24,25/E:(1,2)(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14;;;;s13d16;s11s14s17;s15s18s19;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;5.7123,2.7683,0;3.7246,1.4039,0;1.6379,3.0716,0;6.9704,3.9588,0;7.3723,2.274,0;3.5069,.4226,0;2.0794,2.1743,0;6.685,3.0004,0;3.5119,3.0868,0;5.025,3.4947,0;5.4268,1.8099,0;-.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;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;6.4912,4.1015,0;7.4496,3.8161,0;7.1131,4.438,0;7.7355,2.6176,0;7.0091,1.9303,0;7.7159,1.9108,0;
Duplicates	DB01489_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t1.sdf