CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100490 (510)

Formula C₂₇H₃₄O₅

MW 438.56

InChIKey KGSOKXYVAASSHW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.8034

PSA 72.83

MR 126.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.58089

PM7_Total_Energy_ev -5253.01339

PM7_Electronic_Energy_ev -44003.41479

PM7_Dipole_Debye 3.63972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 494.82

PM7_COSMO_Volue_cubic_ang 559.7

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.5687971313794273

OPENEYE_Name 3-[2-[6-(4-oxo-8-propyl-chroman-7-yl)oxyhexyl]phenyl]propanoic acid

SMILES c1ccc(c(c1)CCC(=O)O)CCCCCCOc2ccc3c(c2CCC)OCCC3=O

Canonical_SMILES CCCc1c(OCCCCCCc2ccccc2CCC(=O)O)ccc2c1OCCC2=O

InChI 1/C27H34O5/c1-2-9-23-25(15-14-22-24(28)17-19-32-27(22)23)31-18-8-4-3-5-10-20-11-6-7-12-21(20)13-16-26(29)30/h6-7,11-12,14-15H,2-5,8-10,13,16-19H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H34O5/c1-2-9-23-25(15-14-22-24(28)17-19-32-27(22)23)31-18-8-4-3-5-10-20-11-6-7-12-21(20)13-16-26(29)30/h6-7,11-12,14-15H,2-5,8-10,13,16-19H2,1H3,(H,29,30)

AuxInfo 1/1/N:17,22,24,25,23,2,1,26,20,19,5,4,18,3,6,21,15,27,16,9,8,7,10,13,12,14,11,28,29,31,32,30/E:(29,30)/F:17,22,24,25,23,2,1,26,20,19,5,4,18,3,6,21,15,27,16,9,8,7,10,13,12,14,11,28,31,29,32,30/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;d7s10;s6d10;s7;;s13;s15;;s8;s9;s10;s14s18;s17s20;s19;s23;s24;s25;s26;d13;d14;s11s16;s14;s12s27;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-8.6572,-3.0255,0;-8.6631,-2.0254,0;.868,-.4978,0;-7.7911,-3.5254,0;-7.7941,-1.5202,0;;1.736,-.0012,0;-6.9221,-3.0202,0;-6.9192,-2.015,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;-4.324,-4.5201,0;3.4761,-.0036,0;3.4774,1.0034,0;.8669,4.5138,0;-6.0561,-3.5201,0;-6.0547,-1.5125,0;.8676,2.5138,0;-5.19,-4.0201,0;.8673,3.5138,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;-4.3239,-5.5201,0;2.6052,1.5109,0;-3.458,-4.02,0;-.8675,1.5031,0;-9.0895,-3.2768,0;-9.0972,-1.7774,0;.8677,-.9978,0;-7.7903,-4.0254,0;-7.7971,-1.0202,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;.3669,4.5136,0;1.3669,4.514,0;.8668,5.0138,0;-5.8061,-3.0871,0;-6.306,-3.9532,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;.3676,2.5136,0;1.3676,2.514,0;-5.44,-4.4531,0;-4.94,-3.5871,0;1.3673,3.514,0;.3673,3.5136,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.0249,-4.27,0;

Duplicates CHEMBL100490

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100490.sdf

Formula	C₂₇H₃₄O₅
MW	438.56
InChIKey	KGSOKXYVAASSHW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.8034
PSA	72.83
MR	126.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.58089
PM7_Total_Energy_ev	-5253.01339
PM7_Electronic_Energy_ev	-44003.41479
PM7_Dipole_Debye	3.63972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	494.82
PM7_COSMO_Volue_cubic_ang	559.7
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.5687971313794273
OPENEYE_Name	3-[2-[6-(4-oxo-8-propyl-chroman-7-yl)oxyhexyl]phenyl]propanoic acid
SMILES	c1ccc(c(c1)CCC(=O)O)CCCCCCOc2ccc3c(c2CCC)OCCC3=O
Canonical_SMILES	CCCc1c(OCCCCCCc2ccccc2CCC(=O)O)ccc2c1OCCC2=O
InChI	1/C27H34O5/c1-2-9-23-25(15-14-22-24(28)17-19-32-27(22)23)31-18-8-4-3-5-10-20-11-6-7-12-21(20)13-16-26(29)30/h6-7,11-12,14-15H,2-5,8-10,13,16-19H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H34O5/c1-2-9-23-25(15-14-22-24(28)17-19-32-27(22)23)31-18-8-4-3-5-10-20-11-6-7-12-21(20)13-16-26(29)30/h6-7,11-12,14-15H,2-5,8-10,13,16-19H2,1H3,(H,29,30)
AuxInfo	1/1/N:17,22,24,25,23,2,1,26,20,19,5,4,18,3,6,21,15,27,16,9,8,7,10,13,12,14,11,28,29,31,32,30/E:(29,30)/F:17,22,24,25,23,2,1,26,20,19,5,4,18,3,6,21,15,27,16,9,8,7,10,13,12,14,11,28,31,29,32,30/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;d7s10;s6d10;s7;;s13;s15;;s8;s9;s10;s14s18;s17s20;s19;s23;s24;s25;s26;d13;d14;s11s16;s14;s12s27;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-8.6572,-3.0255,0;-8.6631,-2.0254,0;.868,-.4978,0;-7.7911,-3.5254,0;-7.7941,-1.5202,0;;1.736,-.0012,0;-6.9221,-3.0202,0;-6.9192,-2.015,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;-4.324,-4.5201,0;3.4761,-.0036,0;3.4774,1.0034,0;.8669,4.5138,0;-6.0561,-3.5201,0;-6.0547,-1.5125,0;.8676,2.5138,0;-5.19,-4.0201,0;.8673,3.5138,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-1.732,1.0005,0;2.5999,-1.5032,0;-4.3239,-5.5201,0;2.6052,1.5109,0;-3.458,-4.02,0;-.8675,1.5031,0;-9.0895,-3.2768,0;-9.0972,-1.7774,0;.8677,-.9978,0;-7.7903,-4.0254,0;-7.7971,-1.0202,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;.3669,4.5136,0;1.3669,4.514,0;.8668,5.0138,0;-5.8061,-3.0871,0;-6.306,-3.9532,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;.3676,2.5136,0;1.3676,2.514,0;-5.44,-4.4531,0;-4.94,-3.5871,0;1.3673,3.514,0;.3673,3.5136,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.0249,-4.27,0;
Duplicates	CHEMBL100490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100490.sdf