CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111340 (12339)

Formula C₂₅H₃₂O₄

MW 396.53

InChIKey COQODEDNXXUZIM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 6

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 6.36

logP 6.6329

PSA 66.76

MR 118.199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.99262

PM7_Total_Energy_ev -4685.47093

PM7_Electronic_Energy_ev -41405.68697

PM7_Dipole_Debye 3.19327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 433.17

PM7_COSMO_Volue_cubic_ang 506.25

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.756464145383104

OPENEYE_Name 3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-benzo[c]chromene-9-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)-c3c(cc(cc3O)C(C)(C)CCCCCC)OC2(C)C

Canonical_SMILES CCCCCCC(c1cc(O)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C)(C)C

InChI 1/C25H32O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10-11,13-15,26H,6-9,12H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H32O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10-11,13-15,26H,6-9,12H2,1-5H3,(H,27,28)

AuxInfo 1/1/N:17,18,19,15,16,20,21,22,23,1,2,24,3,5,4,8,10,6,9,12,11,7,13,25,14,28,26,29,27/E:(2,3)(4,5)(27,28)/F:17,18,19,15,16,20,21,22,23,1,2,24,3,5,4,8,10,6,9,12,11,7,13,25,14,28,29,26,27/E:(2,3)(4,5)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;s9;s14;s14;;;;s17;s20;s21;s22;s23;s10s18s19s24;d13;s11s14;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-.0122,-1.7435,0;-2.0126,1.7601,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.0831,-5.9654,0;-6.0344,1.0344,0;-7.0414,.0414,0;-6.0762,-4.9654,0;-6.0692,-3.9654,0;-6.0622,-2.9655,0;-6.0553,-1.9655,0;-6.0483,-.9655,0;-6.0414,.0345,0;-.5158,-2.6074,0;-3.0211,1.761,0;-3.0392,-1.722,0;.9878,-1.7476,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-5.5831,-5.9689,0;-6.5831,-5.9619,0;-6.0866,-6.4654,0;-6.5344,1.0379,0;-5.5344,1.031,0;-6.0309,1.5344,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;-6.5761,-4.9619,0;-5.5762,-4.9689,0;-6.5692,-3.962,0;-5.5692,-3.9689,0;-6.5622,-2.962,0;-5.5623,-2.9689,0;-6.5553,-1.962,0;-5.5553,-1.969,0;-6.5483,-.962,0;-5.5483,-.969,0;-3.291,-2.154,0;1.236,-2.1817,0;

Duplicates CHEMBL111340

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111340.sdf

Formula	C₂₅H₃₂O₄
MW	396.53
InChIKey	COQODEDNXXUZIM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	6
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	6.36
logP	6.6329
PSA	66.76
MR	118.199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.99262
PM7_Total_Energy_ev	-4685.47093
PM7_Electronic_Energy_ev	-41405.68697
PM7_Dipole_Debye	3.19327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	433.17
PM7_COSMO_Volue_cubic_ang	506.25
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.756464145383104
OPENEYE_Name	3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-benzo[c]chromene-9-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)-c3c(cc(cc3O)C(C)(C)CCCCCC)OC2(C)C
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C)(C)C
InChI	1/C25H32O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10-11,13-15,26H,6-9,12H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H32O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10-11,13-15,26H,6-9,12H2,1-5H3,(H,27,28)
AuxInfo	1/1/N:17,18,19,15,16,20,21,22,23,1,2,24,3,5,4,8,10,6,9,12,11,7,13,25,14,28,26,29,27/E:(2,3)(4,5)(27,28)/F:17,18,19,15,16,20,21,22,23,1,2,24,3,5,4,8,10,6,9,12,11,7,13,25,14,28,29,26,27/E:(2,3)(4,5)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;s9;s14;s14;;;;s17;s20;s21;s22;s23;s10s18s19s24;d13;s11s14;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-.0122,-1.7435,0;-2.0126,1.7601,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.0831,-5.9654,0;-6.0344,1.0344,0;-7.0414,.0414,0;-6.0762,-4.9654,0;-6.0692,-3.9654,0;-6.0622,-2.9655,0;-6.0553,-1.9655,0;-6.0483,-.9655,0;-6.0414,.0345,0;-.5158,-2.6074,0;-3.0211,1.761,0;-3.0392,-1.722,0;.9878,-1.7476,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-5.5831,-5.9689,0;-6.5831,-5.9619,0;-6.0866,-6.4654,0;-6.5344,1.0379,0;-5.5344,1.031,0;-6.0309,1.5344,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;-6.5761,-4.9619,0;-5.5762,-4.9689,0;-6.5692,-3.962,0;-5.5692,-3.9689,0;-6.5622,-2.962,0;-5.5623,-2.9689,0;-6.5553,-1.962,0;-5.5553,-1.969,0;-6.5483,-.962,0;-5.5483,-.969,0;-3.291,-2.154,0;1.236,-2.1817,0;
Duplicates	CHEMBL111340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111340.sdf