CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09352_s0_p7 (8971)

Formula C₉H₁₄NO

MW 152.22

InChIKey GIKNHHRFLCDOEU-BHUATXAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 0.98

logP 0.5651

PSA 47.87

MR 47.0101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.44869

PM7_Total_Energy_ev -1769.50714

PM7_Electronic_Energy_ev -9690.99728

PM7_Dipole_Debye 15.66977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.038

PM7_LUMO_Energy_ev -3.782

PM7_COSMO_Area_square_ang 198.16

PM7_COSMO_Volue_cubic_ang 206.24

PM7_Electron_Affinity_ev 3.782

PM7_Ionization_Energy_ev 12.038

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -7.91

PM7_Electronigativity_ev 7.91

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 7.578500484496124

OPENEYE_Name [(1~{S})-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonium

SMILES c1cc(ccc1CC(C)[NH3+])O

Canonical_SMILES C[C@@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1/fC9H14NO/h10H/q+1

InChI_3D 1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;

Duplicates DB09352_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	GIKNHHRFLCDOEU-BHUATXAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	0.98
logP	0.5651
PSA	47.87
MR	47.0101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.44869
PM7_Total_Energy_ev	-1769.50714
PM7_Electronic_Energy_ev	-9690.99728
PM7_Dipole_Debye	15.66977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.038
PM7_LUMO_Energy_ev	-3.782
PM7_COSMO_Area_square_ang	198.16
PM7_COSMO_Volue_cubic_ang	206.24
PM7_Electron_Affinity_ev	3.782
PM7_Ionization_Energy_ev	12.038
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-7.91
PM7_Electronigativity_ev	7.91
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	7.578500484496124
OPENEYE_Name	[(1~{S})-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)[NH3+])O
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;
Duplicates	DB09352_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p7.sdf