CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106817_s0 (7232)

Formula C₂₄H₂₈O₃

MW 364.48

InChIKey DAUWSBRWCVRVRP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.316

PSA 49.83

MR 107.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.33734

PM7_Total_Energy_ev -4211.57963

PM7_Electronic_Energy_ev -36417.58382

PM7_Dipole_Debye 2.57494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 385.87

PM7_COSMO_Volue_cubic_ang 473.08

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.917054728756601

OPENEYE_Name 4-[(2~{R})-2-(1,1,4,4,7-pentamethyltetralin-6-yl)oxiran-2-yl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C2(CO2)c3cc4c(cc3C)C(CCC4(C)C)(C)C

Canonical_SMILES Cc1cc2c(cc1[C@@]1(CO1)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C24H28O3/c1-15-12-19-20(23(4,5)11-10-22(19,2)3)13-18(15)24(14-27-24)17-8-6-16(7-9-17)21(25)26/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H28O3/c1-15-12-19-20(23(4,5)11-10-22(19,2)3)13-18(15)24(14-27-24)17-8-6-16(7-9-17)21(25)26/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,26)/t24-/m1/s1

AuxInfo 1/1/N:20,23,24,21,22,1,2,3,4,15,14,6,5,16,12,7,8,10,11,9,13,19,18,17,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:20,23,24,21,22,1,2,3,4,15,14,6,5,16,12,7,8,10,11,9,13,19,18,17,27,25,26/E:(2,3)(4,5)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s7;;s14;;s8s10s16;s9s14;s11s15;s12;s18;s18;s19;s19;d13;s16s17;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:4.363,.2984,0;3.7708,1.9292,0;3.4182,-.0448,0;2.826,1.586,0;2.2428,-2.0674,0;.7035,-3.3619,0;4.5346,1.2836,0;2.6449,.5973,0;2.4213,-3.053,0;1.3033,-1.7235,0;1.6507,-3.6993,0;.5335,-2.3708,0;5.4745,1.6249,0;3.538,-4.3844,0;2.7674,-5.0307,0;;1,0,0;3.3609,-3.3953,0;1.8199,-4.6878,0;-.4055,-2.027,0;5.1109,-3.3924,0;3.5339,-2.4104,0;.8199,-4.685,0;1.5152,-6.411,0;6.2401,.9816,0;.5,.8682,0;5.6489,2.6096,0;4.7463,-.0228,0;3.8587,2.4214,0;3.3325,-.5374,0;2.4442,1.9088,0;2.6254,-1.7455,0;.3208,-3.6837,0;3.7883,-4.8173,0;4.0075,-4.2126,0;2.5179,-5.464,0;3.1506,-5.3519,0;-.0866,-.4924,0;-.47,.1707,0;-.2337,-1.5575,0;-.5774,-2.4966,0;-.8751,-1.8552,0;5.1117,-3.8924,0;5.1101,-2.8924,0;5.6109,-3.3916,0;3.0414,-2.3239,0;4.0263,-2.4968,0;3.6203,-1.9179,0;.8212,-4.185,0;.8185,-5.185,0;.3199,-4.6836,0;2.0075,-6.4981,0;1.0228,-6.324,0;1.4281,-6.9034,0;6.1188,2.7803,0;

Duplicates CHEMBL106817_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106817_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106817_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106817_s0.sdf

Formula	C₂₄H₂₈O₃
MW	364.48
InChIKey	DAUWSBRWCVRVRP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.316
PSA	49.83
MR	107.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.33734
PM7_Total_Energy_ev	-4211.57963
PM7_Electronic_Energy_ev	-36417.58382
PM7_Dipole_Debye	2.57494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	385.87
PM7_COSMO_Volue_cubic_ang	473.08
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.917054728756601
OPENEYE_Name	4-[(2~{R})-2-(1,1,4,4,7-pentamethyltetralin-6-yl)oxiran-2-yl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C2(CO2)c3cc4c(cc3C)C(CCC4(C)C)(C)C
Canonical_SMILES	Cc1cc2c(cc1[C@@]1(CO1)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C24H28O3/c1-15-12-19-20(23(4,5)11-10-22(19,2)3)13-18(15)24(14-27-24)17-8-6-16(7-9-17)21(25)26/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H28O3/c1-15-12-19-20(23(4,5)11-10-22(19,2)3)13-18(15)24(14-27-24)17-8-6-16(7-9-17)21(25)26/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,26)/t24-/m1/s1
AuxInfo	1/1/N:20,23,24,21,22,1,2,3,4,15,14,6,5,16,12,7,8,10,11,9,13,19,18,17,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:20,23,24,21,22,1,2,3,4,15,14,6,5,16,12,7,8,10,11,9,13,19,18,17,27,25,26/E:(2,3)(4,5)(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s7;;s14;;s8s10s16;s9s14;s11s15;s12;s18;s18;s19;s19;d13;s16s17;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:4.363,.2984,0;3.7708,1.9292,0;3.4182,-.0448,0;2.826,1.586,0;2.2428,-2.0674,0;.7035,-3.3619,0;4.5346,1.2836,0;2.6449,.5973,0;2.4213,-3.053,0;1.3033,-1.7235,0;1.6507,-3.6993,0;.5335,-2.3708,0;5.4745,1.6249,0;3.538,-4.3844,0;2.7674,-5.0307,0;;1,0,0;3.3609,-3.3953,0;1.8199,-4.6878,0;-.4055,-2.027,0;5.1109,-3.3924,0;3.5339,-2.4104,0;.8199,-4.685,0;1.5152,-6.411,0;6.2401,.9816,0;.5,.8682,0;5.6489,2.6096,0;4.7463,-.0228,0;3.8587,2.4214,0;3.3325,-.5374,0;2.4442,1.9088,0;2.6254,-1.7455,0;.3208,-3.6837,0;3.7883,-4.8173,0;4.0075,-4.2126,0;2.5179,-5.464,0;3.1506,-5.3519,0;-.0866,-.4924,0;-.47,.1707,0;-.2337,-1.5575,0;-.5774,-2.4966,0;-.8751,-1.8552,0;5.1117,-3.8924,0;5.1101,-2.8924,0;5.6109,-3.3916,0;3.0414,-2.3239,0;4.0263,-2.4968,0;3.6203,-1.9179,0;.8212,-4.185,0;.8185,-5.185,0;.3199,-4.6836,0;2.0075,-6.4981,0;1.0228,-6.324,0;1.4281,-6.9034,0;6.1188,2.7803,0;
Duplicates	CHEMBL106817_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106817_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106817_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106817_s0.sdf