CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7870 (3518)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey PDHAOJSHSJQANO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.6794

PSA 80.92

MR 69.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.16624

PM7_Total_Energy_ev -3062.36025

PM7_Electronic_Energy_ev -17896.38692

PM7_Dipole_Debye 4.88077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 270.53

PM7_COSMO_Volue_cubic_ang 281.94

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.7476629539951576

OPENEYE_Name 4-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol

SMILES c1cc(cc(c1C=Cc2cc(cc(c2)O)O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O

InChI 1/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H

InChI_3D 1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+

AuxInfo 1/0/N:14,13,1,2,3,4,6,5,8,7,9,10,11,12,15,16,17,18/E:(5,6)(12,13)(16,17)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-3.4714,2.9951,0;-4.3368,1.4911,0;.8675,1.5027,0;-5.2066,2.9924,0;-.8675,1.5027,0;-3.467,1.995,0;.8675,.4975,0;-4.3368,3.4963,0;-5.211,1.9872,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;-4.3368,4.4963,0;-6.0763,1.4859,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-3.0388,3.2457,0;-4.3346,.9911,0;1.3012,1.7514,0;-5.6392,3.243,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1662,.2456,0;-4.7699,4.7463,0;-6.0755,.9859,0;-.433,3.2604,0;

Duplicates ChEBI7870

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7870.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	PDHAOJSHSJQANO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.6794
PSA	80.92
MR	69.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.16624
PM7_Total_Energy_ev	-3062.36025
PM7_Electronic_Energy_ev	-17896.38692
PM7_Dipole_Debye	4.88077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	270.53
PM7_COSMO_Volue_cubic_ang	281.94
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.7476629539951576
OPENEYE_Name	4-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol
SMILES	c1cc(cc(c1C=Cc2cc(cc(c2)O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O
InChI	1/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H
InChI_3D	1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+
AuxInfo	1/0/N:14,13,1,2,3,4,6,5,8,7,9,10,11,12,15,16,17,18/E:(5,6)(12,13)(16,17)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-3.4714,2.9951,0;-4.3368,1.4911,0;.8675,1.5027,0;-5.2066,2.9924,0;-.8675,1.5027,0;-3.467,1.995,0;.8675,.4975,0;-4.3368,3.4963,0;-5.211,1.9872,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;-4.3368,4.4963,0;-6.0763,1.4859,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-3.0388,3.2457,0;-4.3346,.9911,0;1.3012,1.7514,0;-5.6392,3.243,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1662,.2456,0;-4.7699,4.7463,0;-6.0755,.9859,0;-.433,3.2604,0;
Duplicates	ChEBI7870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7870.sdf