CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04157 (4458)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey YQHOHPOCZUAUKP-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.8821

PSA 64.35

MR 40.1291

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.17434

PM7_Total_Energy_ev -1929.44828

PM7_Electronic_Energy_ev -9232.95442

PM7_Dipole_Debye 2.5746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 181.72

PM7_COSMO_Volue_cubic_ang 176.3

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.4989491450144348

OPENEYE_Name amino ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)ON

Canonical_SMILES NOC(=O)Nc1ccccc1

InChI 1/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,3.0104,0;1.7321,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,4.7604,0;1.732,5.5104,0;-.433,3.2604,0;

Duplicates DB04157

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04157.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04157.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04157.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	YQHOHPOCZUAUKP-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.8821
PSA	64.35
MR	40.1291
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.17434
PM7_Total_Energy_ev	-1929.44828
PM7_Electronic_Energy_ev	-9232.95442
PM7_Dipole_Debye	2.5746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	181.72
PM7_COSMO_Volue_cubic_ang	176.3
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.4989491450144348
OPENEYE_Name	amino ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)ON
Canonical_SMILES	NOC(=O)Nc1ccccc1
InChI	1/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,3.0104,0;1.7321,3.0104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,4.7604,0;1.732,5.5104,0;-.433,3.2604,0;
Duplicates	DB04157
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04157.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04157.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04157.sdf