CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02464_p0 (2735)

Formula C₇H₉N

MW 107.15

InChIKey WGQKYBSKWIADBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.8456

PSA 26.02

MR 34.1154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.52319

PM7_Total_Energy_ev -1167.20461

PM7_Electronic_Energy_ev -5450.64688

PM7_Dipole_Debye 2.09937

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 152.26

PM7_COSMO_Volue_cubic_ang 146.35

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.518

PM7_Global_Hardness_ev 4.759

PM7_Global_Softness_ev 0.21012817818869511

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.18975

PM7_Electrophilicity_ev 2.3915151292288295

OPENEYE_Name phenylmethanamine

SMILES c1ccc(cc1)CN

Canonical_SMILES NCc1ccccc1

InChI 1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

InChI_3D 1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:17nCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB02464_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p0.sdf

Formula	C₇H₉N
MW	107.15
InChIKey	WGQKYBSKWIADBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.8456
PSA	26.02
MR	34.1154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.52319
PM7_Total_Energy_ev	-1167.20461
PM7_Electronic_Energy_ev	-5450.64688
PM7_Dipole_Debye	2.09937
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	152.26
PM7_COSMO_Volue_cubic_ang	146.35
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.518
PM7_Global_Hardness_ev	4.759
PM7_Global_Softness_ev	0.21012817818869511
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.18975
PM7_Electrophilicity_ev	2.3915151292288295
OPENEYE_Name	phenylmethanamine
SMILES	c1ccc(cc1)CN
Canonical_SMILES	NCc1ccccc1
InChI	1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
InChI_3D	1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:17nCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB02464_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p0.sdf