CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100922 (972)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey MLQDDSFDIGRHMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.2682

PSA 40.46

MR 65.858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.95222

PM7_Total_Energy_ev -2471.19524

PM7_Electronic_Energy_ev -14211.99493

PM7_Dipole_Debye 1.98597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 252.43

PM7_COSMO_Volue_cubic_ang 261.72

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.6379041820418205

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

SMILES c1ccc(cc1)C=Cc2ccc(c(c2)O)O

Canonical_SMILES Oc1ccc(cc1O)/C=C/c1ccccc1

InChI 1/C14H12O2/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11/h1-10,15-16H

InChI_3D 1S/C14H12O2/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.0038,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8659,6.5156,0;.0082,6.0194,0;0,3.0104,0;-.866,3.5104,0;-.8703,7.5155,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,4.761,0;-2.1694,6.2604,0;.4364,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;-1.3044,7.7636,0;.8728,7.0207,0;

Duplicates CHEMBL100922

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100922.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	MLQDDSFDIGRHMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.2682
PSA	40.46
MR	65.858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.95222
PM7_Total_Energy_ev	-2471.19524
PM7_Electronic_Energy_ev	-14211.99493
PM7_Dipole_Debye	1.98597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	252.43
PM7_COSMO_Volue_cubic_ang	261.72
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.6379041820418205
OPENEYE_Name	4-[(~{E})-styryl]benzene-1,2-diol
SMILES	c1ccc(cc1)C=Cc2ccc(c(c2)O)O
Canonical_SMILES	Oc1ccc(cc1O)/C=C/c1ccccc1
InChI	1/C14H12O2/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11/h1-10,15-16H
InChI_3D	1S/C14H12O2/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.0038,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8659,6.5156,0;.0082,6.0194,0;0,3.0104,0;-.866,3.5104,0;-.8703,7.5155,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,4.761,0;-2.1694,6.2604,0;.4364,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;-1.3044,7.7636,0;.8728,7.0207,0;
Duplicates	CHEMBL100922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100922.sdf