CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01595_t0 (1820)

Formula C₁₅H₁₁N₃O₃

MW 281.27

InChIKey KJONHKAYOJNZEC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

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 0.69

logP 2.3725

PSA 91.12

MR 85.2812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.99928

PM7_Total_Energy_ev -3431.71658

PM7_Electronic_Energy_ev -23098.44433

PM7_Dipole_Debye 1.43509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 283.26

PM7_COSMO_Volue_cubic_ang 314.6

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -5.8475

PM7_Electronigativity_ev 5.8475

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 4.1291216338606445

OPENEYE_Name 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2=NCC(=O)Nc3c2cc(cc3)[N+](=O)[O-]

Canonical_SMILES O=C1CN=C(c2c(N1)ccc(c2)[N](=O)O)c1ccccc1

InChI 1/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)/f/h17H

InChI_3D 1S/C15H12N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,16,17,18,20,19,21/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;d13s15;s11s14;s12;s18;d14;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/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;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;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;1.8587,2.6229,0;

Duplicates DB01595_t0;DB01595_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01595_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01595_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01595_t0.sdf

Formula	C₁₅H₁₁N₃O₃
MW	281.27
InChIKey	KJONHKAYOJNZEC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
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	0.69
logP	2.3725
PSA	91.12
MR	85.2812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.99928
PM7_Total_Energy_ev	-3431.71658
PM7_Electronic_Energy_ev	-23098.44433
PM7_Dipole_Debye	1.43509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	283.26
PM7_COSMO_Volue_cubic_ang	314.6
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-5.8475
PM7_Electronigativity_ev	5.8475
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	4.1291216338606445
OPENEYE_Name	7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2=NCC(=O)Nc3c2cc(cc3)[N+](=O)[O-]
Canonical_SMILES	O=C1CN=C(c2c(N1)ccc(c2)[N](=O)O)c1ccccc1
InChI	1/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)/f/h17H
InChI_3D	1S/C15H12N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,16,17,18,20,19,21/E:(2,3)(4,5)(20,21)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;d13s15;s11s14;s12;s18;d14;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/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;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;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;1.8587,2.6229,0;
Duplicates	DB01595_t0;DB01595_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01595_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01595_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01595_t0.sdf