CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03058 (3335)

Formula C₇H₉NO

MW 123.15

InChIKey VYFOAVADNIHPTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.3423

PSA 46.25

MR 36.9742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.37512

PM7_Total_Energy_ev -1462.63157

PM7_Electronic_Energy_ev -6912.18333

PM7_Dipole_Debye 1.53292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 158.66

PM7_COSMO_Volue_cubic_ang 153.17

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.035

PM7_Electronigativity_ev 4.035

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 1.9033463876548984

OPENEYE_Name (2-aminophenyl)methanol

SMILES c1ccc(c(c1)CO)N

Canonical_SMILES OCc1ccccc1N

InChI 1/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

InChI_3D 1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.433,3.2604,0;2.604,2.9976,0;

Duplicates DB03058

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03058.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03058.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03058.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	VYFOAVADNIHPTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.3423
PSA	46.25
MR	36.9742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.37512
PM7_Total_Energy_ev	-1462.63157
PM7_Electronic_Energy_ev	-6912.18333
PM7_Dipole_Debye	1.53292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	158.66
PM7_COSMO_Volue_cubic_ang	153.17
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.035
PM7_Electronigativity_ev	4.035
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	1.9033463876548984
OPENEYE_Name	(2-aminophenyl)methanol
SMILES	c1ccc(c(c1)CO)N
Canonical_SMILES	OCc1ccccc1N
InChI	1/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
InChI_3D	1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.433,3.2604,0;2.604,2.9976,0;
Duplicates	DB03058
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03058.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03058.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03058.sdf