CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09352_s0_p0 (8970)

Formula C₉H₁₃NO

MW 151.21

InChIKey GIKNHHRFLCDOEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 0.98

logP 1.9822

PSA 46.25

MR 45.7524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.05444

PM7_Total_Energy_ev -1762.5798

PM7_Electronic_Energy_ev -9450.44709

PM7_Dipole_Debye 2.53502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 195.86

PM7_COSMO_Volue_cubic_ang 204.12

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.2944458041958042

OPENEYE_Name 4-[(2~{S})-2-aminopropyl]phenol

SMILES c1cc(ccc1CC(C)N)O

Canonical_SMILES C[C@@H](Cc1ccc(cc1)O)N

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

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

AuxInfo 1/0/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;/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;1.25,-1.567,0;1.25,-2.433,0;-.433,3.2604,0;

Duplicates DB09352_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	GIKNHHRFLCDOEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	0.98
logP	1.9822
PSA	46.25
MR	45.7524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.05444
PM7_Total_Energy_ev	-1762.5798
PM7_Electronic_Energy_ev	-9450.44709
PM7_Dipole_Debye	2.53502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	195.86
PM7_COSMO_Volue_cubic_ang	204.12
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.2944458041958042
OPENEYE_Name	4-[(2~{S})-2-aminopropyl]phenol
SMILES	c1cc(ccc1CC(C)N)O
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)O)N
InChI	1/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3
InChI_3D	1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;/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;1.25,-1.567,0;1.25,-2.433,0;-.433,3.2604,0;
Duplicates	DB09352_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09352_s0_p0.sdf