CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100332 (354)

Formula C₂₅H₂₈O₃

MW 376.49

InChIKey WPKZVBXHOVADBT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 5.7545

PSA 54.37

MR 114.219

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.10464

PM7_Total_Energy_ev -4335.33487

PM7_Electronic_Energy_ev -36662.89321

PM7_Dipole_Debye 4.02138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 406.43

PM7_COSMO_Volue_cubic_ang 485.26

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 3.2488831371394937

OPENEYE_Name (~{E})-3-[4-(1,1,4,4-tetramethyltetralin-6-carbonyl)phenyl]but-2-enoic acid

SMILES c1cc(ccc1C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C)C(=CC(=O)O)C

Canonical_SMILES OC(=O)/C=C(/c1ccc(cc1)C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)C

InChI 1/C25H28O3/c1-16(14-22(26)27)17-6-8-18(9-7-17)23(28)19-10-11-20-21(15-19)25(4,5)13-12-24(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H28O3/c1-16(14-22(26)27)17-6-8-18(9-7-17)23(28)19-10-11-20-21(15-19)25(4,5)13-12-24(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)/b16-14+

AuxInfo 1/1/N:21,22,23,24,25,3,4,1,2,5,6,17,18,13,7,15,9,8,10,11,12,16,14,19,20,27,28,26/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:21,22,23,24,25,3,4,1,2,5,6,17,18,13,7,15,9,8,10,11,12,16,14,19,20,28,27,26/E:(2,3)(4,5)(6,7)(8,9)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s8s10;s9w13;s13;;s17;s11s17;s12s18;s15;s19;s19;s20;s20;d14;d16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:-.0065,3.7532,0;-1.7415,3.7482,0;-.0094,4.7584,0;-1.7444,4.7534,0;;.8679,-.4978,0;.8679,1.5135,0;-.8725,3.2532,0;-.8783,5.2636,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-1.7487,6.7611,0;-.8675,1.5032,0;-.8812,6.2636,0;-1.7516,7.7611,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.0167,6.7661,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,1.0007,0;-.887,8.2636,0;-2.6191,8.2586,0;.4269,3.5038,0;-2.1734,3.4963,0;.4236,5.0084,0;-2.1788,5.0008,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-2.181,6.5098,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.2679,7.1984,0;.2346,6.3338,0;.4156,7.0173,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-2.6205,8.7586,0;

Duplicates CHEMBL100332

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.sdf

Formula	C₂₅H₂₈O₃
MW	376.49
InChIKey	WPKZVBXHOVADBT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	5.7545
PSA	54.37
MR	114.219
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.10464
PM7_Total_Energy_ev	-4335.33487
PM7_Electronic_Energy_ev	-36662.89321
PM7_Dipole_Debye	4.02138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	406.43
PM7_COSMO_Volue_cubic_ang	485.26
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	3.2488831371394937
OPENEYE_Name	(~{E})-3-[4-(1,1,4,4-tetramethyltetralin-6-carbonyl)phenyl]but-2-enoic acid
SMILES	c1cc(ccc1C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C)C(=CC(=O)O)C
Canonical_SMILES	OC(=O)/C=C(/c1ccc(cc1)C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)C
InChI	1/C25H28O3/c1-16(14-22(26)27)17-6-8-18(9-7-17)23(28)19-10-11-20-21(15-19)25(4,5)13-12-24(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H28O3/c1-16(14-22(26)27)17-6-8-18(9-7-17)23(28)19-10-11-20-21(15-19)25(4,5)13-12-24(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,26,27)/b16-14+
AuxInfo	1/1/N:21,22,23,24,25,3,4,1,2,5,6,17,18,13,7,15,9,8,10,11,12,16,14,19,20,27,28,26/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:21,22,23,24,25,3,4,1,2,5,6,17,18,13,7,15,9,8,10,11,12,16,14,19,20,28,27,26/E:(2,3)(4,5)(6,7)(8,9)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s8s10;s9w13;s13;;s17;s11s17;s12s18;s15;s19;s19;s20;s20;d14;d16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:-.0065,3.7532,0;-1.7415,3.7482,0;-.0094,4.7584,0;-1.7444,4.7534,0;;.8679,-.4978,0;.8679,1.5135,0;-.8725,3.2532,0;-.8783,5.2636,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-1.7487,6.7611,0;-.8675,1.5032,0;-.8812,6.2636,0;-1.7516,7.7611,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.0167,6.7661,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,1.0007,0;-.887,8.2636,0;-2.6191,8.2586,0;.4269,3.5038,0;-2.1734,3.4963,0;.4236,5.0084,0;-2.1788,5.0008,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-2.181,6.5098,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.2679,7.1984,0;.2346,6.3338,0;.4156,7.0173,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-2.6205,8.7586,0;
Duplicates	CHEMBL100332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100332.sdf