CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14855_p7 (12070)

Formula C₇H₁₀NO

MW 124.16

InChIKey KPRZOPQOBJRYSW-FXEVJJIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.1341

PSA 47.87

MR 37.3961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.29613

PM7_Total_Energy_ev -1469.64012

PM7_Electronic_Energy_ev -7179.83635

PM7_Dipole_Debye 8.07452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.198

PM7_LUMO_Energy_ev -4.078

PM7_COSMO_Area_square_ang 160.19

PM7_COSMO_Volue_cubic_ang 154.79

PM7_Electron_Affinity_ev 4.078

PM7_Ionization_Energy_ev 13.198

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -8.638

PM7_Electronigativity_ev 8.638

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 8.181474122807018

OPENEYE_Name (2-hydroxyphenyl)methylammonium

SMILES c1ccc(c(c1)C[NH3+])O

Canonical_SMILES [NH3+]Cc1ccccc1O

InChI 1/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2/p+1/fC7H10NO/h8H/q+1

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

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9/F:m/rA:19nCCCCCCCN+OHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;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;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;3.0362,2.7463,0;

Duplicates DB14855_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p7.sdf

Formula	C₇H₁₀NO
MW	124.16
InChIKey	KPRZOPQOBJRYSW-FXEVJJIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.1341
PSA	47.87
MR	37.3961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.29613
PM7_Total_Energy_ev	-1469.64012
PM7_Electronic_Energy_ev	-7179.83635
PM7_Dipole_Debye	8.07452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.198
PM7_LUMO_Energy_ev	-4.078
PM7_COSMO_Area_square_ang	160.19
PM7_COSMO_Volue_cubic_ang	154.79
PM7_Electron_Affinity_ev	4.078
PM7_Ionization_Energy_ev	13.198
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-8.638
PM7_Electronigativity_ev	8.638
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	8.181474122807018
OPENEYE_Name	(2-hydroxyphenyl)methylammonium
SMILES	c1ccc(c(c1)C[NH3+])O
Canonical_SMILES	[NH3+]Cc1ccccc1O
InChI	1/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2/p+1/fC7H10NO/h8H/q+1
InChI_3D	1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9/F:m/rA:19nCCCCCCCN+OHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;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;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;3.0362,2.7463,0;
Duplicates	DB14855_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p7.sdf