CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110148_s0 (10948)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey KAPNQJLVMXTMRE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

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 5.41

logP 5.2861

PSA 37.3

MR 92.4298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.34548

PM7_Total_Energy_ev -3480.51866

PM7_Electronic_Energy_ev -30969.13511

PM7_Dipole_Debye 2.33314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev 0.938

PM7_COSMO_Area_square_ang 324.34

PM7_COSMO_Volue_cubic_ang 411.96

PM7_Electron_Affinity_ev -0.938

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 11.019

PM7_Global_Hardness_ev 5.5095

PM7_Global_Softness_ev 0.18150467374534895

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -1.377375

PM7_Electrophilicity_ev 1.8965978990834014

OPENEYE_Name (1~{R},4~{a}~{R},4~{b}~{S},7~{S},8~{a}~{S},10~{a}~{R})-1,4~{a},7-trimethyl-7-vinyl-3,4,4~{b},5,6,8,8~{a},9,10,10~{a}-decahydro-2~{H}-phenanthrene-1-carboxylic acid

SMILES C=CC1(CCC2C(C1)CCC3C2(CCCC3(C(=O)O)C)C)C

Canonical_SMILES C=C[C@@]1(C)CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O

InChI 1/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,14-16H,1,6-13H2,2-4H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,14-16H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,16+,18-,19+,20+/m0/s1

AuxInfo 1/1/N:1,18,20,19,2,4,5,6,7,10,9,8,11,12,13,14,3,15,17,16,21,22/E:(21,22)/F:1,18,20,19,2,4,5,6,7,10,9,8,11,12,13,14,3,15,17,16,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s7;s4;s4;;s5s11;s7s12;s6;s2s8s11;s3s9s14;s10s13s14;s15;s16;s17;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:7.3248,.7462,0;6.3865,1.092,0;-1.1301,1.4768,0;.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;;1.5058,-.8814,0;4.5383,.8534,0;3.5288,.8513,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;.5098,.866,0;2.0078,-.0133,0;6.3782,-1.1569,0;.6898,1.8497,0;1.0078,-.0102,0;-1.2964,2.4629,0;-1.901,.8398,0;7.7091,1.066,0;7.4096,.2534,0;6.3017,1.5847,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4996,1.9011,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.3851,-.3189,0;-.3806,.3242,0;1.9751,-1.0538,0;1.4164,-1.3733,0;4.4516,1.3458,0;5.0086,1.0233,0;3.7786,.4182,0;2.7731,.4107,0;2.0098,.8577,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.198,1.9397,0;.7798,2.3415,0;1.1817,1.7596,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;-2.3695,1.0143,0;

Duplicates CHEMBL110148_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110148_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110148_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110148_s0.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	KAPNQJLVMXTMRE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
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	5.41
logP	5.2861
PSA	37.3
MR	92.4298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.34548
PM7_Total_Energy_ev	-3480.51866
PM7_Electronic_Energy_ev	-30969.13511
PM7_Dipole_Debye	2.33314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	0.938
PM7_COSMO_Area_square_ang	324.34
PM7_COSMO_Volue_cubic_ang	411.96
PM7_Electron_Affinity_ev	-0.938
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	11.019
PM7_Global_Hardness_ev	5.5095
PM7_Global_Softness_ev	0.18150467374534895
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-1.377375
PM7_Electrophilicity_ev	1.8965978990834014
OPENEYE_Name	(1~{R},4~{a}~{R},4~{b}~{S},7~{S},8~{a}~{S},10~{a}~{R})-1,4~{a},7-trimethyl-7-vinyl-3,4,4~{b},5,6,8,8~{a},9,10,10~{a}-decahydro-2~{H}-phenanthrene-1-carboxylic acid
SMILES	C=CC1(CCC2C(C1)CCC3C2(CCCC3(C(=O)O)C)C)C
Canonical_SMILES	C=C[C@@]1(C)CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
InChI	1/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,14-16H,1,6-13H2,2-4H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,14-16H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,16+,18-,19+,20+/m0/s1
AuxInfo	1/1/N:1,18,20,19,2,4,5,6,7,10,9,8,11,12,13,14,3,15,17,16,21,22/E:(21,22)/F:1,18,20,19,2,4,5,6,7,10,9,8,11,12,13,14,3,15,17,16,22,21/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s7;s4;s4;;s5s11;s7s12;s6;s2s8s11;s3s9s14;s10s13s14;s15;s16;s17;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:7.3248,.7462,0;6.3865,1.092,0;-1.1301,1.4768,0;.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;;1.5058,-.8814,0;4.5383,.8534,0;3.5288,.8513,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;.5098,.866,0;2.0078,-.0133,0;6.3782,-1.1569,0;.6898,1.8497,0;1.0078,-.0102,0;-1.2964,2.4629,0;-1.901,.8398,0;7.7091,1.066,0;7.4096,.2534,0;6.3017,1.5847,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4996,1.9011,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.3851,-.3189,0;-.3806,.3242,0;1.9751,-1.0538,0;1.4164,-1.3733,0;4.4516,1.3458,0;5.0086,1.0233,0;3.7786,.4182,0;2.7731,.4107,0;2.0098,.8577,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;.198,1.9397,0;.7798,2.3415,0;1.1817,1.7596,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;-2.3695,1.0143,0;
Duplicates	CHEMBL110148_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110148_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110148_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110148_s0.sdf