CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101036_p0 (1095)

Formula C₉H₁₃NO

MW 151.21

InChIKey LTPVSOCPYWDIFU-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 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.8967

PSA 35.25

MR 45.4144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.19586

PM7_Total_Energy_ev -1761.98901

PM7_Electronic_Energy_ev -9320.17533

PM7_Dipole_Debye 1.47305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 202.03

PM7_COSMO_Volue_cubic_ang 202.09

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 2.111489200444198

OPENEYE_Name 2-(4-methoxyphenyl)ethanamine

SMILES c1cc(ccc1CCN)OC

Canonical_SMILES NCCc1ccc(cc1)OC

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

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

AuxInfo 1/0/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s9;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates CHEMBL101036_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	LTPVSOCPYWDIFU-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	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.8967
PSA	35.25
MR	45.4144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.19586
PM7_Total_Energy_ev	-1761.98901
PM7_Electronic_Energy_ev	-9320.17533
PM7_Dipole_Debye	1.47305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	202.03
PM7_COSMO_Volue_cubic_ang	202.09
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	2.111489200444198
OPENEYE_Name	2-(4-methoxyphenyl)ethanamine
SMILES	c1cc(ccc1CCN)OC
Canonical_SMILES	NCCc1ccc(cc1)OC
InChI	1/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
InChI_3D	1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s9;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	CHEMBL101036_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101036_p0.sdf