CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13703_p0 (11482)

Formula C₉H₁₃NO

MW 151.21

InChIKey WTDGMHYYGNJEKQ-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 -33.81734

PM7_Total_Energy_ev -1762.61047

PM7_Electronic_Energy_ev -9494.30623

PM7_Dipole_Debye 1.97199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 195.49

PM7_COSMO_Volue_cubic_ang 203.11

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.227

PM7_Global_Hardness_ev 4.6135

PM7_Global_Softness_ev 0.21675517502980385

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.153375

PM7_Electrophilicity_ev 2.3037509753982874

OPENEYE_Name 3-[(2~{S})-2-aminopropyl]phenol

SMILES c1cc(cc(c1)O)CC(C)N

Canonical_SMILES C[C@@H](Cc1cccc(c1)O)N

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

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

AuxInfo 1/0/N:7,1,2,3,8,4,9,5,6,10,11/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;1.5968,-1.3696,0;2.3462,-1.8037,0;-.433,3.2604,0;

Duplicates DB13703_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	WTDGMHYYGNJEKQ-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	-33.81734
PM7_Total_Energy_ev	-1762.61047
PM7_Electronic_Energy_ev	-9494.30623
PM7_Dipole_Debye	1.97199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	195.49
PM7_COSMO_Volue_cubic_ang	203.11
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.227
PM7_Global_Hardness_ev	4.6135
PM7_Global_Softness_ev	0.21675517502980385
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.153375
PM7_Electrophilicity_ev	2.3037509753982874
OPENEYE_Name	3-[(2~{S})-2-aminopropyl]phenol
SMILES	c1cc(cc(c1)O)CC(C)N
Canonical_SMILES	C[C@@H](Cc1cccc(c1)O)N
InChI	1/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3
InChI_3D	1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:7,1,2,3,8,4,9,5,6,10,11/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;1.5968,-1.3696,0;2.3462,-1.8037,0;-.433,3.2604,0;
Duplicates	DB13703_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p0.sdf