CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191549_s0_t0 (105338)

Formula C₁₈H₁₂O₇

MW 340.29

InChIKey AMPDZVASNOBSQZ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 0.44

logP 2.2757

PSA 124.29

MR 87.1998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.0333

PM7_Total_Energy_ev -4438.9691

PM7_Electronic_Energy_ev -31860.94321

PM7_Dipole_Debye 4.02201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 313

PM7_COSMO_Volue_cubic_ang 356.73

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 3.4232894804197596

OPENEYE_Name (12~{R})-4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylic acid

SMILES c1cc(c(c2c1C=C3c4c(ccc(c4O2)O)CC(C3=O)C(=O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2ccc(c3c2C(=Cc2ccc(c(c2O3)O)O)C1=O)O

InChI 1/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)/f/h23H

InChI_3D 1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)/t10-/m1/s1

AuxInfo 1/1/N:2,1,3,4,17,13,7,5,14,18,11,10,6,15,12,8,9,16,23,22,19,24,20,25,21/E:(23,24)/F:2,1,3,4,17,13,7,5,14,18,11,10,6,15,12,8,9,16,23,22,19,24,25,20,21/rA:37cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;d5;s6;s4d9;s3;s8d11;s5;s6d13;s14;;s7;s15s16s17;d15;d16;s8s9;s10;s11;s12;s16;s1;s2;s3;s4;s13;s17;s17;s18;s22;s23;s24;s25;/rC:;4.8744,.7917,0;-.5,-.866,0;4.9491,-.2055,0;1,0,0;3.1472,.6623,0;3.9734,1.2256,0;1.5,-.866,0;3.2219,-.3349,0;4.1229,-.7688,0;0,-1.7321,0;1,-1.7321,0;1.3653,.9309,0;2.3209,1.2256,0;2.1715,2.0934,0;4.0192,4.0776,0;3.8987,2.2228,0;2.9977,2.6567,0;1.2705,2.5273,0;5.0143,3.978,0;2.4888,-1.0151,0;4.1976,-1.766,0;-.5,-2.5981,0;1.5,-2.5981,0;3.608,4.9891,0;-.25,.433,0;5.2875,1.0734,0;-1,-.866,0;5.3996,-.4224,0;1.0253,1.2974,0;4.0341,2.7041,0;4.3962,2.173,0;2.6486,3.0146,0;4.6481,-1.9829,0;-.25,-3.0311,0;2,-2.5981,0;3.8998,5.3951,0;

Duplicates ChEBI191549_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t0.sdf

Formula	C₁₈H₁₂O₇
MW	340.29
InChIKey	AMPDZVASNOBSQZ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	0.44
logP	2.2757
PSA	124.29
MR	87.1998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.0333
PM7_Total_Energy_ev	-4438.9691
PM7_Electronic_Energy_ev	-31860.94321
PM7_Dipole_Debye	4.02201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	313
PM7_COSMO_Volue_cubic_ang	356.73
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	3.4232894804197596
OPENEYE_Name	(12~{R})-4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylic acid
SMILES	c1cc(c(c2c1C=C3c4c(ccc(c4O2)O)CC(C3=O)C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2ccc(c3c2C(=Cc2ccc(c(c2O3)O)O)C1=O)O
InChI	1/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)/f/h23H
InChI_3D	1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)/t10-/m1/s1
AuxInfo	1/1/N:2,1,3,4,17,13,7,5,14,18,11,10,6,15,12,8,9,16,23,22,19,24,20,25,21/E:(23,24)/F:2,1,3,4,17,13,7,5,14,18,11,10,6,15,12,8,9,16,23,22,19,24,25,20,21/rA:37cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;d5;s6;s4d9;s3;s8d11;s5;s6d13;s14;;s7;s15s16s17;d15;d16;s8s9;s10;s11;s12;s16;s1;s2;s3;s4;s13;s17;s17;s18;s22;s23;s24;s25;/rC:;4.8744,.7917,0;-.5,-.866,0;4.9491,-.2055,0;1,0,0;3.1472,.6623,0;3.9734,1.2256,0;1.5,-.866,0;3.2219,-.3349,0;4.1229,-.7688,0;0,-1.7321,0;1,-1.7321,0;1.3653,.9309,0;2.3209,1.2256,0;2.1715,2.0934,0;4.0192,4.0776,0;3.8987,2.2228,0;2.9977,2.6567,0;1.2705,2.5273,0;5.0143,3.978,0;2.4888,-1.0151,0;4.1976,-1.766,0;-.5,-2.5981,0;1.5,-2.5981,0;3.608,4.9891,0;-.25,.433,0;5.2875,1.0734,0;-1,-.866,0;5.3996,-.4224,0;1.0253,1.2974,0;4.0341,2.7041,0;4.3962,2.173,0;2.6486,3.0146,0;4.6481,-1.9829,0;-.25,-3.0311,0;2,-2.5981,0;3.8998,5.3951,0;
Duplicates	ChEBI191549_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191549_s0_t0.sdf