CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181002_s0 (96724)

Formula C₁₈H₂₂O₇

MW 350.37

InChIKey CRHUZHVITSVUHQ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.3586

PSA 106.2

MR 92.2096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.80761

PM7_Total_Energy_ev -4574.71929

PM7_Electronic_Energy_ev -32657.66747

PM7_Dipole_Debye 5.30407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 378.61

PM7_COSMO_Volue_cubic_ang 412.92

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.7139501795332137

OPENEYE_Name (6~{S})-7-(5,7-dimethoxy-4-oxo-chromen-2-yl)-6-hydroxy-heptanoic acid

SMILES c1c2c(c(cc1OC)OC)c(=O)cc(o2)CC(CCCCC(=O)O)O

Canonical_SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C[C@H](CCCCC(=O)O)O

InChI 1/C18H22O7/c1-23-12-9-15(24-2)18-14(20)8-13(25-16(18)10-12)7-11(19)5-3-4-6-17(21)22/h8-11,19H,3-7H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H22O7/c1-23-12-9-15(24-2)18-14(20)8-13(25-16(18)10-12)7-11(19)5-3-4-6-17(21)22/h8-11,19H,3-7H2,1-2H3,(H,21,22)/t11-/m0/s1

AuxInfo 1/1/N:11,12,16,15,17,14,13,7,2,1,18,5,9,8,6,4,10,3,23,19,20,22,24,25,21/E:(21,22)/F:11,12,16,15,17,14,13,7,2,1,18,5,9,8,6,4,10,3,23,19,22,20,24,25,21/rA:47cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;d7;;;;s9;s10;s14;s15;s16;s13s17;d8;d10;s4s9;s10;s18;s5s11;s6s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;9.5477,4.4892,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;8.6805,3.9913,0;7.8134,3.4933,0;6.9462,2.9953,0;6.079,2.4973,0;5.2118,1.9994,0;2.5998,-1.5032,0;10.4126,3.9872,0;2.6052,1.5109,0;9.5501,5.4892,0;4.7138,2.8665,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.0956,1.935,0;4.5936,1.0678,0;8.9295,3.5577,0;8.4316,4.4249,0;8.0623,3.0597,0;7.5644,3.9269,0;7.1951,2.5617,0;6.6972,3.4289,0;6.328,2.0637,0;5.83,2.9309,0;5.4608,1.5658,0;9.9837,5.7382,0;4.2138,2.8677,0;

Duplicates ChEBI181002_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181002_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181002_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181002_s0.sdf

Formula	C₁₈H₂₂O₇
MW	350.37
InChIKey	CRHUZHVITSVUHQ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.3586
PSA	106.2
MR	92.2096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.80761
PM7_Total_Energy_ev	-4574.71929
PM7_Electronic_Energy_ev	-32657.66747
PM7_Dipole_Debye	5.30407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	378.61
PM7_COSMO_Volue_cubic_ang	412.92
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.7139501795332137
OPENEYE_Name	(6~{S})-7-(5,7-dimethoxy-4-oxo-chromen-2-yl)-6-hydroxy-heptanoic acid
SMILES	c1c2c(c(cc1OC)OC)c(=O)cc(o2)CC(CCCCC(=O)O)O
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(cc2=O)C[C@H](CCCCC(=O)O)O
InChI	1/C18H22O7/c1-23-12-9-15(24-2)18-14(20)8-13(25-16(18)10-12)7-11(19)5-3-4-6-17(21)22/h8-11,19H,3-7H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H22O7/c1-23-12-9-15(24-2)18-14(20)8-13(25-16(18)10-12)7-11(19)5-3-4-6-17(21)22/h8-11,19H,3-7H2,1-2H3,(H,21,22)/t11-/m0/s1
AuxInfo	1/1/N:11,12,16,15,17,14,13,7,2,1,18,5,9,8,6,4,10,3,23,19,20,22,24,25,21/E:(21,22)/F:11,12,16,15,17,14,13,7,2,1,18,5,9,8,6,4,10,3,23,19,22,20,24,25,21/rA:47cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;d7;;;;s9;s10;s14;s15;s16;s13s17;d8;d10;s4s9;s10;s18;s5s11;s6s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;9.5477,4.4892,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;8.6805,3.9913,0;7.8134,3.4933,0;6.9462,2.9953,0;6.079,2.4973,0;5.2118,1.9994,0;2.5998,-1.5032,0;10.4126,3.9872,0;2.6052,1.5109,0;9.5501,5.4892,0;4.7138,2.8665,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.0956,1.935,0;4.5936,1.0678,0;8.9295,3.5577,0;8.4316,4.4249,0;8.0623,3.0597,0;7.5644,3.9269,0;7.1951,2.5617,0;6.6972,3.4289,0;6.328,2.0637,0;5.83,2.9309,0;5.4608,1.5658,0;9.9837,5.7382,0;4.2138,2.8677,0;
Duplicates	ChEBI181002_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181002_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181002_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181002_s0.sdf