CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100514 (530)

Formula C₂₇H₄₆O₄

MW 434.66

InChIKey WHCJGSDDLWQUCE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.57

logP 8.5109

PSA 66.76

MR 133.249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.44418

PM7_Total_Energy_ev -5120.82072

PM7_Electronic_Energy_ev -40949.64238

PM7_Dipole_Debye 3.01443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 564.63

PM7_COSMO_Volue_cubic_ang 608.29

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.8728317582417584

OPENEYE_Name 2-hydroxy-6-icosoxy-benzoic acid

SMILES c1cc(c(c(c1)OCCCCCCCCCCCCCCCCCCCC)C(=O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O

InChI 1/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-25-22-20-21-24(28)26(25)27(29)30/h20-22,28H,2-19,23H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-25-22-20-21-24(28)26(25)27(29)30/h20-22,28H,2-19,23H2,1H3,(H,29,30)

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,27,5,6,4,7,29,28,30,31/E:(29,30)/F:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,27,5,6,4,7,29,30,28,31/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;d7;s5;s7;s6s27;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-3.6603,16.6707,0;-4.1603,15.8046,0;-4.6603,14.9386,0;-5.1603,14.0726,0;-5.6603,13.2066,0;-6.1603,12.3405,0;-6.6603,11.4745,0;-7.1603,10.6085,0;-7.6603,9.7424,0;-8.1603,8.8764,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-4.0933,16.9207,0;-3.2273,16.4207,0;-3.4103,17.1037,0;-3.7273,15.5546,0;-4.5933,16.0546,0;-4.2273,14.6886,0;-5.0933,15.1886,0;-4.7273,13.8226,0;-5.5933,14.3226,0;-5.2273,12.9566,0;-6.0933,13.4565,0;-5.7273,12.0905,0;-6.5933,12.5905,0;-6.2272,11.2245,0;-7.0933,11.7245,0;-6.7272,10.3585,0;-7.5933,10.8585,0;-7.2272,9.4924,0;-8.0933,9.9924,0;-7.7272,8.6264,0;-8.5933,9.1264,0;-8.9103,7.5774,0;-9.0933,8.2604,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL100514

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100514.sdf

Formula	C₂₇H₄₆O₄
MW	434.66
InChIKey	WHCJGSDDLWQUCE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.57
logP	8.5109
PSA	66.76
MR	133.249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.44418
PM7_Total_Energy_ev	-5120.82072
PM7_Electronic_Energy_ev	-40949.64238
PM7_Dipole_Debye	3.01443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	564.63
PM7_COSMO_Volue_cubic_ang	608.29
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.8728317582417584
OPENEYE_Name	2-hydroxy-6-icosoxy-benzoic acid
SMILES	c1cc(c(c(c1)OCCCCCCCCCCCCCCCCCCCC)C(=O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O
InChI	1/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-25-22-20-21-24(28)26(25)27(29)30/h20-22,28H,2-19,23H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-25-22-20-21-24(28)26(25)27(29)30/h20-22,28H,2-19,23H2,1H3,(H,29,30)
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,27,5,6,4,7,29,28,30,31/E:(29,30)/F:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,27,5,6,4,7,29,30,28,31/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;d7;s5;s7;s6s27;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-3.6603,16.6707,0;-4.1603,15.8046,0;-4.6603,14.9386,0;-5.1603,14.0726,0;-5.6603,13.2066,0;-6.1603,12.3405,0;-6.6603,11.4745,0;-7.1603,10.6085,0;-7.6603,9.7424,0;-8.1603,8.8764,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-4.0933,16.9207,0;-3.2273,16.4207,0;-3.4103,17.1037,0;-3.7273,15.5546,0;-4.5933,16.0546,0;-4.2273,14.6886,0;-5.0933,15.1886,0;-4.7273,13.8226,0;-5.5933,14.3226,0;-5.2273,12.9566,0;-6.0933,13.4565,0;-5.7273,12.0905,0;-6.5933,12.5905,0;-6.2272,11.2245,0;-7.0933,11.7245,0;-6.7272,10.3585,0;-7.5933,10.8585,0;-7.2272,9.4924,0;-8.0933,9.9924,0;-7.7272,8.6264,0;-8.5933,9.1264,0;-8.9103,7.5774,0;-9.0933,8.2604,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL100514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100514.sdf