CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108787_p7 (9415)

Formula C₁₁H₁₄NO

MW 176.24

InChIKey KNEGDCIGZXOTBG-UMFGQUPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.3119

PSA 36.84

MR 58.5424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.04802

PM7_Total_Energy_ev -2014.61528

PM7_Electronic_Energy_ev -11769.79243

PM7_Dipole_Debye 15.05213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.923

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 215.15

PM7_COSMO_Volue_cubic_ang 224.5

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 11.923

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -7.8935

PM7_Electronigativity_ev 7.8935

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 7.731398715721554

OPENEYE_Name 4-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)phenol

SMILES c1cc(ccc1C2=CC[NH2+]CC2)O

Canonical_SMILES Oc1ccc(cc1)C1=CC[NH2+]CC1

InChI 1/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2/p+1/fC11H14NO/h12H/q+1

InChI_3D 1S/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,10,9,11,5,8,6,12,13/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s12;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.433,-4.2604,0;.3221,2.3928,0;

Duplicates CHEMBL108787_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p7.sdf

Formula	C₁₁H₁₄NO
MW	176.24
InChIKey	KNEGDCIGZXOTBG-UMFGQUPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.3119
PSA	36.84
MR	58.5424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.04802
PM7_Total_Energy_ev	-2014.61528
PM7_Electronic_Energy_ev	-11769.79243
PM7_Dipole_Debye	15.05213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.923
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	215.15
PM7_COSMO_Volue_cubic_ang	224.5
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	11.923
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-7.8935
PM7_Electronigativity_ev	7.8935
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	7.731398715721554
OPENEYE_Name	4-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)phenol
SMILES	c1cc(ccc1C2=CC[NH2+]CC2)O
Canonical_SMILES	Oc1ccc(cc1)C1=CC[NH2+]CC1
InChI	1/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2/p+1/fC11H14NO/h12H/q+1
InChI_3D	1S/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,10,9,11,5,8,6,12,13/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;s12;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.433,-4.2604,0;.3221,2.3928,0;
Duplicates	CHEMBL108787_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p7.sdf