CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02481 (2753)

Formula C₈H₉NO

MW 135.17

InChIKey IIBOGKHTXBPGEI-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.9594

PSA 29.1

MR 39.6057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.33831

PM7_Total_Energy_ev -1585.4366

PM7_Electronic_Energy_ev -7554.09479

PM7_Dipole_Debye 4.31024

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 177.49

PM7_COSMO_Volue_cubic_ang 173.57

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 9.569

PM7_Global_Hardness_ev 4.7845

PM7_Global_Softness_ev 0.20900825582610513

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.196125

PM7_Electrophilicity_ev 2.620446885776988

OPENEYE_Name ~{N}-benzylformamide

SMILES c1ccc(cc1)CNC=O

Canonical_SMILES O=CNCc1ccccc1

InChI 1/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s1;s2;s3;s4;s5;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;0,3.0104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;

Duplicates DB02481

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02481.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02481.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02481.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	IIBOGKHTXBPGEI-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.9594
PSA	29.1
MR	39.6057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.33831
PM7_Total_Energy_ev	-1585.4366
PM7_Electronic_Energy_ev	-7554.09479
PM7_Dipole_Debye	4.31024
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	177.49
PM7_COSMO_Volue_cubic_ang	173.57
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	9.569
PM7_Global_Hardness_ev	4.7845
PM7_Global_Softness_ev	0.20900825582610513
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.196125
PM7_Electrophilicity_ev	2.620446885776988
OPENEYE_Name	~{N}-benzylformamide
SMILES	c1ccc(cc1)CNC=O
Canonical_SMILES	O=CNCc1ccccc1
InChI	1/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s1;s2;s3;s4;s5;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;0,3.0104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,5.0104,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;
Duplicates	DB02481
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02481.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02481.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02481.sdf