CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188245 (102595)

Formula C₁₈H₁₄O₈

MW 358.3

InChIKey PFFOGGCBLWTCPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.6171

PSA 107.59

MR 91.013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.28569

PM7_Total_Energy_ev -4759.61044

PM7_Electronic_Energy_ev -33972.90085

PM7_Dipole_Debye 3.8683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 338.33

PM7_COSMO_Volue_cubic_ang 374.6

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.145265873015873

OPENEYE_Name 9-hydroxy-7-(3-hydroxy-4,5-dimethoxy-phenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1c(cc(c(c1O)OC)OC)c2coc3cc4c(c(c3c2=O)O)OCO4

Canonical_SMILES COc1c(O)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1

InChI 1/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3

InChI_3D 1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,13,16,4,14,9,6,10,7,5,15,11,12,8,23,19,24,25,26,20,21,22/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s3;d7;s1;d2;d5s8;d9s10;;s4d13;s5s14;;;;d15;s6s13;s7s16;s8s16;s9;s11;s10s17;s12s18;s1;s2;s3;s13;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;/rC:-1.7306,.9982,0;-.8675,2.5032,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6026,1.4982,0;-1.7394,3.0033,0;2.6012,1.5124,0;-2.6114,2.5034,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-.8733,4.5033,0;-4.3435,2.4983,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4657,.9932,0;2.5998,2.5124,0;-1.7394,4.0033,0;-3.4789,3.0008,0;-1.7284,.4982,0;-.4348,2.7538,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-1.1233,4.9363,0;-.6234,4.0702,0;-.4403,4.7532,0;-4.0922,2.0661,0;-4.5947,2.9306,0;-4.7758,2.2471,0;-3.4628,.4932,0;2.1665,2.7618,0;

Duplicates ChEBI188245

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188245.sdf

Formula	C₁₈H₁₄O₈
MW	358.3
InChIKey	PFFOGGCBLWTCPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.6171
PSA	107.59
MR	91.013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.28569
PM7_Total_Energy_ev	-4759.61044
PM7_Electronic_Energy_ev	-33972.90085
PM7_Dipole_Debye	3.8683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	338.33
PM7_COSMO_Volue_cubic_ang	374.6
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.145265873015873
OPENEYE_Name	9-hydroxy-7-(3-hydroxy-4,5-dimethoxy-phenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1c(cc(c(c1O)OC)OC)c2coc3cc4c(c(c3c2=O)O)OCO4
Canonical_SMILES	COc1c(O)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1
InChI	1/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3
InChI_3D	1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,13,16,4,14,9,6,10,7,5,15,11,12,8,23,19,24,25,26,20,21,22/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s3;d7;s1;d2;d5s8;d9s10;;s4d13;s5s14;;;;d15;s6s13;s7s16;s8s16;s9;s11;s10s17;s12s18;s1;s2;s3;s13;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;/rC:-1.7306,.9982,0;-.8675,2.5032,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6026,1.4982,0;-1.7394,3.0033,0;2.6012,1.5124,0;-2.6114,2.5034,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;-.8733,4.5033,0;-4.3435,2.4983,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4657,.9932,0;2.5998,2.5124,0;-1.7394,4.0033,0;-3.4789,3.0008,0;-1.7284,.4982,0;-.4348,2.7538,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;-1.1233,4.9363,0;-.6234,4.0702,0;-.4403,4.7532,0;-4.0922,2.0661,0;-4.5947,2.9306,0;-4.7758,2.2471,0;-3.4628,.4932,0;2.1665,2.7618,0;
Duplicates	ChEBI188245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188245.sdf