CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105979_s0 (6253)

Formula C₂₄H₃₀O₂

MW 350.5

InChIKey XJSNHTMGLPUJFA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 6.39

logP 6.194

PSA 37.3

MR 109.053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.33581

PM7_Total_Energy_ev -3944.92346

PM7_Electronic_Energy_ev -34779.37519

PM7_Dipole_Debye 3.19105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 377.99

PM7_COSMO_Volue_cubic_ang 469.31

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.669854181558256

OPENEYE_Name 4-[(1~{R})-1-(1,1,4,4,7-pentamethyltetralin-6-yl)ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(c2cc3c(cc2C)C(CCC3(C)C)(C)C)C

Canonical_SMILES Cc1cc2c(cc1[C@@H](c1ccc(cc1)C(=O)O)C)C(C)(C)CCC2(C)C

InChI 1/C24H30O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14,16H,11-12H2,1-6H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H30O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14,16H,11-12H2,1-6H3,(H,25,26)/t16-/m1/s1

AuxInfo 1/1/N:18,23,19,20,21,22,3,4,1,2,14,15,5,6,11,24,10,7,12,8,9,13,16,17,25,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:18,23,19,20,21,22,3,4,1,2,14,15,5,6,11,24,10,7,12,8,9,13,16,17,26,25/E:(3,4)(5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;;s14;s8s14;s9s15;s11;s16;s16;s17;s17;;s10s12s23;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;/rC:-3.917,4.2521,0;-4.7801,2.7471,0;-3.045,3.752,0;-3.9081,2.247,0;.8679,-.4978,0;.8679,1.5135,0;-4.7801,3.7471,0;1.7371,0,0;1.7358,1.0057,0;-3.0361,2.7469,0;;0,1.0057,0;-5.6476,4.2446,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.0206,2.7438,0;-1.5181,1.8763,0;-5.6505,5.2446,0;-6.5121,3.7421,0;-3.9191,4.7521,0;-5.2128,2.4964,0;-2.6134,4.0046,0;-3.9082,1.747,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;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;-1.4543,2.9925,0;-.5868,2.495,0;-.7718,3.1775,0;-1.7668,1.4426,0;-6.9459,3.9908,0;

Duplicates CHEMBL105979_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105979_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105979_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105979_s0.sdf

Formula	C₂₄H₃₀O₂
MW	350.5
InChIKey	XJSNHTMGLPUJFA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	6.39
logP	6.194
PSA	37.3
MR	109.053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.33581
PM7_Total_Energy_ev	-3944.92346
PM7_Electronic_Energy_ev	-34779.37519
PM7_Dipole_Debye	3.19105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	377.99
PM7_COSMO_Volue_cubic_ang	469.31
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.669854181558256
OPENEYE_Name	4-[(1~{R})-1-(1,1,4,4,7-pentamethyltetralin-6-yl)ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(c2cc3c(cc2C)C(CCC3(C)C)(C)C)C
Canonical_SMILES	Cc1cc2c(cc1[C@@H](c1ccc(cc1)C(=O)O)C)C(C)(C)CCC2(C)C
InChI	1/C24H30O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14,16H,11-12H2,1-6H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H30O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14,16H,11-12H2,1-6H3,(H,25,26)/t16-/m1/s1
AuxInfo	1/1/N:18,23,19,20,21,22,3,4,1,2,14,15,5,6,11,24,10,7,12,8,9,13,16,17,25,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:18,23,19,20,21,22,3,4,1,2,14,15,5,6,11,24,10,7,12,8,9,13,16,17,26,25/E:(3,4)(5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;;s14;s8s14;s9s15;s11;s16;s16;s17;s17;;s10s12s23;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;/rC:-3.917,4.2521,0;-4.7801,2.7471,0;-3.045,3.752,0;-3.9081,2.247,0;.8679,-.4978,0;.8679,1.5135,0;-4.7801,3.7471,0;1.7371,0,0;1.7358,1.0057,0;-3.0361,2.7469,0;;0,1.0057,0;-5.6476,4.2446,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.0206,2.7438,0;-1.5181,1.8763,0;-5.6505,5.2446,0;-6.5121,3.7421,0;-3.9191,4.7521,0;-5.2128,2.4964,0;-2.6134,4.0046,0;-3.9082,1.747,0;.8677,-.9978,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;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;-1.4543,2.9925,0;-.5868,2.495,0;-.7718,3.1775,0;-1.7668,1.4426,0;-6.9459,3.9908,0;
Duplicates	CHEMBL105979_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105979_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105979_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105979_s0.sdf