CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01068_t0 (1250)

Formula C₁₅H₁₀ClN₃O₃

MW 315.72

InChIKey DGBIGWXXNGSACT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 3.0259

PSA 91.12

MR 90.2912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.12197

PM7_Total_Energy_ev -3685.26181

PM7_Electronic_Energy_ev -25288.30539

PM7_Dipole_Debye 2.69522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.052

PM7_LUMO_Energy_ev -1.727

PM7_COSMO_Area_square_ang 294.26

PM7_COSMO_Volue_cubic_ang 335.69

PM7_Electron_Affinity_ev 1.727

PM7_Ionization_Energy_ev 10.052

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -5.8895

PM7_Electronigativity_ev 5.8895

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 4.166511741741742

OPENEYE_Name 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)[N+](=O)[O-])Cl

Canonical_SMILES O=C1CN=C(c2c(N1)ccc(c2)[N](=O)O)c1ccccc1Cl

InChI 1/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)/f/h18H

InChI_3D 1S/C15H11ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)(H,21,22)

AuxInfo 1/1/N:1,2,3,6,5,4,7,15,11,8,9,12,10,14,13,22,16,17,18,20,19,21/E:(21,22)/F:m/E:m/CRV:19.5/rA:32nCCCCCCCCCCCCCCCNNN+O-OOClHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;s14;d13s15;s10s14;s11;s18;d14;d18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;-.2322,.9784,0;3.5011,-3.2697,0;.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;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;-1.6856,-.3983,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;-.711,1.1223,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;

Duplicates DB01068_t0;DB01068_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01068_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01068_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01068_t0.sdf

Formula	C₁₅H₁₀ClN₃O₃
MW	315.72
InChIKey	DGBIGWXXNGSACT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	3.0259
PSA	91.12
MR	90.2912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.12197
PM7_Total_Energy_ev	-3685.26181
PM7_Electronic_Energy_ev	-25288.30539
PM7_Dipole_Debye	2.69522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.052
PM7_LUMO_Energy_ev	-1.727
PM7_COSMO_Area_square_ang	294.26
PM7_COSMO_Volue_cubic_ang	335.69
PM7_Electron_Affinity_ev	1.727
PM7_Ionization_Energy_ev	10.052
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-5.8895
PM7_Electronigativity_ev	5.8895
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	4.166511741741742
OPENEYE_Name	5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)[N+](=O)[O-])Cl
Canonical_SMILES	O=C1CN=C(c2c(N1)ccc(c2)[N](=O)O)c1ccccc1Cl
InChI	1/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)/f/h18H
InChI_3D	1S/C15H11ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)(H,21,22)
AuxInfo	1/1/N:1,2,3,6,5,4,7,15,11,8,9,12,10,14,13,22,16,17,18,20,19,21/E:(21,22)/F:m/E:m/CRV:19.5/rA:32nCCCCCCCCCCCCCCCNNN+O-OOClHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;s14;d13s15;s10s14;s11;s18;d14;d18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;-.2322,.9784,0;3.5011,-3.2697,0;.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;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;-1.6856,-.3983,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;-.711,1.1223,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.8587,2.6229,0;
Duplicates	DB01068_t0;DB01068_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01068_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01068_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01068_t0.sdf