CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100623 (657)

Formula C₂₅H₃₀O₂

MW 362.51

InChIKey RJKMEUBHGGZRDO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 6.3577

PSA 37.3

MR 114.178

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.12214

PM7_Total_Energy_ev -4067.18987

PM7_Electronic_Energy_ev -36126.15144

PM7_Dipole_Debye 2.85558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 390.16

PM7_COSMO_Volue_cubic_ang 485.84

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.888337032780936

OPENEYE_Name 4-[1-(7-ethyl-1,1,4,4-tetramethyl-tetralin-6-yl)vinyl]benzoic acid

SMILES c1cc(ccc1C(=C)c2cc3c(cc2CC)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES CCc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C25H30O2/c1-7-17-14-21-22(25(5,6)13-12-24(21,3)4)15-20(17)16(2)18-8-10-19(11-9-18)23(26)27/h8-11,14-15H,2,7,12-13H2,1,3-6H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H30O2/c1-7-17-14-21-22(25(5,6)13-12-24(21,3)4)15-20(17)16(2)18-8-10-19(11-9-18)23(26)27/h8-11,14-15H,2,7,12-13H2,1,3-6H3,(H,26,27)

AuxInfo 1/1/N:24,13,22,23,20,21,25,1,2,3,4,17,16,6,5,14,12,7,8,9,11,10,15,19,18,26,27/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:24,13,22,23,20,21,25,1,2,3,4,17,16,6,5,14,12,7,8,9,11,10,15,19,18,27,26/E:(3,4)(5,6)(8,9)(10,11)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s16;s10s16;s11s17;s18;s18;s19;s19;;s12s24;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:-2.3797,-2.3759,0;-.6447,-2.3734,0;-2.3782,-3.3811,0;-.6432,-3.3786,0;.8679,-.4978,0;.8679,1.5135,0;-1.5129,-1.8772,0;-1.51,-3.8875,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-2.381,-.3784,0;-1.5143,-.8772,0;-1.5086,-4.8875,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.7349,2.0007,0;-.8675,1.5032,0;-.6419,-5.3863,0;-2.3739,-5.3888,0;-2.8127,-2.1259,0;-.2124,-2.1222,0;-2.8116,-3.6304,0;-.2091,-3.6267,0;.8677,-.9978,0;.8679,2.0135,0;-2.3817,.1216,0;-2.8137,-.629,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-1.9837,1.567,0;-1.4862,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6187,1.9369,0;-2.3732,-5.8888,0;

Duplicates CHEMBL100623

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100623.sdf

Formula	C₂₅H₃₀O₂
MW	362.51
InChIKey	RJKMEUBHGGZRDO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	6.3577
PSA	37.3
MR	114.178
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.12214
PM7_Total_Energy_ev	-4067.18987
PM7_Electronic_Energy_ev	-36126.15144
PM7_Dipole_Debye	2.85558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	390.16
PM7_COSMO_Volue_cubic_ang	485.84
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.888337032780936
OPENEYE_Name	4-[1-(7-ethyl-1,1,4,4-tetramethyl-tetralin-6-yl)vinyl]benzoic acid
SMILES	c1cc(ccc1C(=C)c2cc3c(cc2CC)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	CCc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C25H30O2/c1-7-17-14-21-22(25(5,6)13-12-24(21,3)4)15-20(17)16(2)18-8-10-19(11-9-18)23(26)27/h8-11,14-15H,2,7,12-13H2,1,3-6H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H30O2/c1-7-17-14-21-22(25(5,6)13-12-24(21,3)4)15-20(17)16(2)18-8-10-19(11-9-18)23(26)27/h8-11,14-15H,2,7,12-13H2,1,3-6H3,(H,26,27)
AuxInfo	1/1/N:24,13,22,23,20,21,25,1,2,3,4,17,16,6,5,14,12,7,8,9,11,10,15,19,18,26,27/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:24,13,22,23,20,21,25,1,2,3,4,17,16,6,5,14,12,7,8,9,11,10,15,19,18,27,26/E:(3,4)(5,6)(8,9)(10,11)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;s6d10;d6s9;;s7s9d13;s8;;s16;s10s16;s11s17;s18;s18;s19;s19;;s12s24;d15;s15;s1;s2;s3;s4;s5;s6;s13;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:-2.3797,-2.3759,0;-.6447,-2.3734,0;-2.3782,-3.3811,0;-.6432,-3.3786,0;.8679,-.4978,0;.8679,1.5135,0;-1.5129,-1.8772,0;-1.51,-3.8875,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-2.381,-.3784,0;-1.5143,-.8772,0;-1.5086,-4.8875,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.7349,2.0007,0;-.8675,1.5032,0;-.6419,-5.3863,0;-2.3739,-5.3888,0;-2.8127,-2.1259,0;-.2124,-2.1222,0;-2.8116,-3.6304,0;-.2091,-3.6267,0;.8677,-.9978,0;.8679,2.0135,0;-2.3817,.1216,0;-2.8137,-.629,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-1.9837,1.567,0;-1.4862,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6187,1.9369,0;-2.3732,-5.8888,0;
Duplicates	CHEMBL100623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100623.sdf