CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14715_s0 (11981)

Formula C₁₉H₁₄BrClN₂O₅

MW 465.69

InChIKey NQTRBZXDWMDXAQ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.1997

PSA 105.06

MR 113.035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.94571

PM7_Total_Energy_ev -4860.66045

PM7_Electronic_Energy_ev -36935.29525

PM7_Dipole_Debye 4.87919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 396.61

PM7_COSMO_Volue_cubic_ang 454.93

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 3.504845969986688

OPENEYE_Name 4-[[(3~{S})-7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxo-butanoic acid

SMILES c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Br)OC(=O)CCC(=O)O)Cl

Canonical_SMILES O=C(O[C@@H]1N=C(c2c(NC1=O)ccc(c2)Br)c1ccccc1Cl)CCC(=O)O

InChI 1/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,18,19,7,12,8,9,11,10,15,16,13,14,17,28,27,21,20,23,25,24,22,26/E:(24,25)/F:1,2,3,5,6,4,18,19,7,12,8,9,11,10,15,16,13,14,17,28,27,21,20,25,23,24,22,26/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOOOClBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;;s14;s15;s16s18;d13s17;s10s14;d14;d15;d16;s15;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s19;s19;s21;s25;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;7.1745,4.4202,0;5.3299,2.0544,0;3.7246,1.4039,0;6.5596,3.6316,0;5.9447,2.843,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.7989,5.3471,0;5.7054,1.1276,0;8.1649,4.2821,0;4.3395,2.1925,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;6.1653,3.9391,0;6.9539,3.3242,0;6.3391,2.5356,0;5.5504,3.1504,0;1.8587,2.6229,0;8.4723,4.6764,0;

Duplicates DB14715_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14715_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14715_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14715_s0.sdf

Formula	C₁₉H₁₄BrClN₂O₅
MW	465.69
InChIKey	NQTRBZXDWMDXAQ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.1997
PSA	105.06
MR	113.035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.94571
PM7_Total_Energy_ev	-4860.66045
PM7_Electronic_Energy_ev	-36935.29525
PM7_Dipole_Debye	4.87919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	396.61
PM7_COSMO_Volue_cubic_ang	454.93
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	3.504845969986688
OPENEYE_Name	4-[[(3~{S})-7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Br)OC(=O)CCC(=O)O)Cl
Canonical_SMILES	O=C(O[C@@H]1N=C(c2c(NC1=O)ccc(c2)Br)c1ccccc1Cl)CCC(=O)O
InChI	1/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,18,19,7,12,8,9,11,10,15,16,13,14,17,28,27,21,20,23,25,24,22,26/E:(24,25)/F:1,2,3,5,6,4,18,19,7,12,8,9,11,10,15,16,13,14,17,28,27,21,20,25,23,24,22,26/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOOOClBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;;s14;s15;s16s18;d13s17;s10s14;d14;d15;d16;s15;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s19;s19;s21;s25;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;7.1745,4.4202,0;5.3299,2.0544,0;3.7246,1.4039,0;6.5596,3.6316,0;5.9447,2.843,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.7989,5.3471,0;5.7054,1.1276,0;8.1649,4.2821,0;4.3395,2.1925,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;6.1653,3.9391,0;6.9539,3.3242,0;6.3391,2.5356,0;5.5504,3.1504,0;1.8587,2.6229,0;8.4723,4.6764,0;
Duplicates	DB14715_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14715_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14715_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14715_s0.sdf