CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103464 (3567)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey QNVSXXGDAPORNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.9738

PSA 60.69

MR 67.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.22757

PM7_Total_Energy_ev -2766.61504

PM7_Electronic_Energy_ev -15912.55049

PM7_Dipole_Debye 2.65811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 262.06

PM7_COSMO_Volue_cubic_ang 272.52

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.7599603567888997

OPENEYE_Name 4-[(~{E})-2-(3-hydroxyphenyl)vinyl]benzene-1,2-diol

SMILES c1cc(cc(c1)O)C=Cc2ccc(c(c2)O)O

Canonical_SMILES Oc1cccc(c1)/C=C/c1ccc(c(c1)O)O

InChI 1/C14H12O3/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16)14(17)9-11/h1-9,15-17H

InChI_3D 1S/C14H12O3/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16)14(17)9-11/h1-9,15-17H/b5-4+

AuxInfo 1/0/N:1,2,4,13,14,3,5,6,7,8,9,10,11,12,15,16,17/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;;4.3323,.4912,0;-.8675,1.5027,0;5.1998,-.0063,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;5.1998,-1.0115,0;4.3323,-1.5192,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;6.0673,-1.5089,0;4.3323,-2.5192,0;-1.3001,.2469,0;0,-.5,0;4.3323,.9912,0;-1.3012,1.7514,0;5.6325,.2444,0;1.3012,1.7514,0;3.0311,-1.2602,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;6.4996,-1.2576,0;4.7654,-2.7692,0;

Duplicates CHEMBL103464

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103464.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	QNVSXXGDAPORNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.9738
PSA	60.69
MR	67.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.22757
PM7_Total_Energy_ev	-2766.61504
PM7_Electronic_Energy_ev	-15912.55049
PM7_Dipole_Debye	2.65811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	262.06
PM7_COSMO_Volue_cubic_ang	272.52
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.7599603567888997
OPENEYE_Name	4-[(~{E})-2-(3-hydroxyphenyl)vinyl]benzene-1,2-diol
SMILES	c1cc(cc(c1)O)C=Cc2ccc(c(c2)O)O
Canonical_SMILES	Oc1cccc(c1)/C=C/c1ccc(c(c1)O)O
InChI	1/C14H12O3/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16)14(17)9-11/h1-9,15-17H
InChI_3D	1S/C14H12O3/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16)14(17)9-11/h1-9,15-17H/b5-4+
AuxInfo	1/0/N:1,2,4,13,14,3,5,6,7,8,9,10,11,12,15,16,17/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;;4.3323,.4912,0;-.8675,1.5027,0;5.1998,-.0063,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;5.1998,-1.0115,0;4.3323,-1.5192,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;6.0673,-1.5089,0;4.3323,-2.5192,0;-1.3001,.2469,0;0,-.5,0;4.3323,.9912,0;-1.3012,1.7514,0;5.6325,.2444,0;1.3012,1.7514,0;3.0311,-1.2602,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;6.4996,-1.2576,0;4.7654,-2.7692,0;
Duplicates	CHEMBL103464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103464.sdf