CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08399 (8000)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey CDRPUGZCRXZLFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.24

logP 2.6794

PSA 80.92

MR 69.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.48596

PM7_Total_Energy_ev -3062.07398

PM7_Electronic_Energy_ev -17764.28762

PM7_Dipole_Debye 1.62903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 271.81

PM7_COSMO_Volue_cubic_ang 282.59

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.8535106927153953

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

SMILES c1cc(c(cc1C=Cc2cc(cc(c2)O)O)O)O

Canonical_SMILES Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O

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

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

AuxInfo 1/0/N:13,14,1,2,4,5,3,6,7,8,10,11,9,12,16,17,15,18/E:(5,6)(11,12)(15,16)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;5.2,-1.0113,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-1.735,2.0001,0;4.3236,-2.5113,0;6.0763,.4913,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;5.6315,-1.2638,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;4.7556,-2.7632,0;6.0777,.9913,0;-.433,3.2604,0;

Duplicates DB08399

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08399.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08399.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08399.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	CDRPUGZCRXZLFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.24
logP	2.6794
PSA	80.92
MR	69.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.48596
PM7_Total_Energy_ev	-3062.07398
PM7_Electronic_Energy_ev	-17764.28762
PM7_Dipole_Debye	1.62903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	271.81
PM7_COSMO_Volue_cubic_ang	282.59
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.8535106927153953
OPENEYE_Name	4-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C=Cc2cc(cc(c2)O)O)O)O
Canonical_SMILES	Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O
InChI	1/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H
InChI_3D	1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
AuxInfo	1/0/N:13,14,1,2,4,5,3,6,7,8,10,11,9,12,16,17,15,18/E:(5,6)(11,12)(15,16)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;5.2,-1.0113,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-1.735,2.0001,0;4.3236,-2.5113,0;6.0763,.4913,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;5.6315,-1.2638,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;4.7556,-2.7632,0;6.0777,.9913,0;-.433,3.2604,0;
Duplicates	DB08399
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08399.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08399.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08399.sdf