CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190116 (104207)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey ITNAPFQWGONXRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.4304

PSA 128.2

MR 92.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.52626

PM7_Total_Energy_ev -4494.47475

PM7_Electronic_Energy_ev -33736.44495

PM7_Dipole_Debye 3.19295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 318.59

PM7_COSMO_Volue_cubic_ang 366.64

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 3.3940195724954934

OPENEYE_Name 1-(6-acetyl-1,3,7,9-tetrahydroxy-2,8-dimethyl-dibenzofuran-4-yl)ethanone

SMILES c12c3c(c(c(c(c3O)C)O)C(=O)C)oc1c(c(c(c2O)C)O)C(=O)C

Canonical_SMILES CC(=O)c1c(O)c(C)c(c2c1oc1c2c(O)c(c(c1C(=O)C)O)C)O

InChI 1/C18H16O7/c1-5-13(21)9(7(3)19)17-11(15(5)23)12-16(24)6(2)14(22)10(8(4)20)18(12)25-17/h21-24H,1-4H3

InChI_3D 1S/C18H16O7/c1-5-13(21)9(7(3)19)17-11(15(5)23)12-16(24)6(2)14(22)10(8(4)20)18(12)25-17/h21-24H,1-4H3

AuxInfo 1/0/N:15,16,17,18,5,6,13,14,3,4,1,2,11,12,9,10,7,8,19,20,24,25,22,23,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;s5;s6;s13;s14;d13;d14;s7s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;4.2719,.7349,0;.3065,-.9587,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;.3754,1.6952,0;4.5871,1.6839,0;-.3669,-1.698,0;5.2851,-1.7356,0;1.0491,2.4343,0;5.5665,1.8855,0;-.6014,1.9091,0;3.9227,2.4314,0;2.4666,1.122,0;1.5975,-2.1271,0;3.3132,-2.1344,0;-.9769,.2139,0;5.9234,.1734,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;4.9105,-2.0667,0;5.6598,-1.4045,0;5.6163,-2.1102,0;1.4186,2.0974,0;.6796,2.7711,0;1.3859,2.8038,0;5.6673,1.3958,0;5.4657,2.3753,0;6.0563,1.9863,0;2.0862,-2.2326,0;3.6444,-2.509,0;-1.3137,-.1556,0;6.2546,-.2011,0;

Duplicates ChEBI190116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190116.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	ITNAPFQWGONXRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.4304
PSA	128.2
MR	92.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.52626
PM7_Total_Energy_ev	-4494.47475
PM7_Electronic_Energy_ev	-33736.44495
PM7_Dipole_Debye	3.19295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	318.59
PM7_COSMO_Volue_cubic_ang	366.64
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	3.3940195724954934
OPENEYE_Name	1-(6-acetyl-1,3,7,9-tetrahydroxy-2,8-dimethyl-dibenzofuran-4-yl)ethanone
SMILES	c12c3c(c(c(c(c3O)C)O)C(=O)C)oc1c(c(c(c2O)C)O)C(=O)C
Canonical_SMILES	CC(=O)c1c(O)c(C)c(c2c1oc1c2c(O)c(c(c1C(=O)C)O)C)O
InChI	1/C18H16O7/c1-5-13(21)9(7(3)19)17-11(15(5)23)12-16(24)6(2)14(22)10(8(4)20)18(12)25-17/h21-24H,1-4H3
InChI_3D	1S/C18H16O7/c1-5-13(21)9(7(3)19)17-11(15(5)23)12-16(24)6(2)14(22)10(8(4)20)18(12)25-17/h21-24H,1-4H3
AuxInfo	1/0/N:15,16,17,18,5,6,13,14,3,4,1,2,11,12,9,10,7,8,19,20,24,25,22,23,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;s5;s6;s13;s14;d13;d14;s7s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;4.2719,.7349,0;.3065,-.9587,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;.3754,1.6952,0;4.5871,1.6839,0;-.3669,-1.698,0;5.2851,-1.7356,0;1.0491,2.4343,0;5.5665,1.8855,0;-.6014,1.9091,0;3.9227,2.4314,0;2.4666,1.122,0;1.5975,-2.1271,0;3.3132,-2.1344,0;-.9769,.2139,0;5.9234,.1734,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;4.9105,-2.0667,0;5.6598,-1.4045,0;5.6163,-2.1102,0;1.4186,2.0974,0;.6796,2.7711,0;1.3859,2.8038,0;5.6673,1.3958,0;5.4657,2.3753,0;6.0563,1.9863,0;2.0862,-2.2326,0;3.6444,-2.509,0;-1.3137,-.1556,0;6.2546,-.2011,0;
Duplicates	ChEBI190116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190116.sdf