CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111147 (12104)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey GELKKZFNCFNKNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.4387

PSA 26.3

MR 96.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.33598

PM7_Total_Energy_ev -3602.54839

PM7_Electronic_Energy_ev -32990.0543

PM7_Dipole_Debye 2.16018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 1.244

PM7_COSMO_Area_square_ang 331.36

PM7_COSMO_Volue_cubic_ang 427.37

PM7_Electron_Affinity_ev -1.244

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -3.8115

PM7_Electronigativity_ev 3.8115

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 1.4368046929087133

OPENEYE_Name methyl (1~{R},4~{a}~{R},8~{R},10~{a}~{S})-1,4~{a},8-trimethyl-8-vinyl-3,4,5,6,7,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carboxylate

SMILES C12=C(CCCC1(C=C)C)C3(CCCC(C3CC2)(C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CCC1=C2CCC[C@]1(C)C=C)C

InChI 1/C21H32O2/c1-6-19(2)12-7-9-16-15(19)10-11-17-20(16,3)13-8-14-21(17,4)18(22)23-5/h6,17H,1,7-14H2,2-5H3

InChI_3D 1S/C21H32O2/c1-6-19(2)12-7-9-16-15(19)10-11-17-20(16,3)13-8-14-21(17,4)18(22)23-5/h6,17H,1,7-14H2,2-5H3/t17-,19-,20-,21+/m0/s1

AuxInfo 1/0/N:3,18,19,20,21,4,9,10,7,6,8,11,12,13,1,2,14,5,15,16,17,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s6;s7;;s9;s10;s10;s8;s1s4s11;s2s12s14;s5s13s14;s15;s16;s17;;d5;s5s21;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:1.5098,.8605,0;2.0078,-.0133,0;-1.2964,2.4629,0;-1.1301,1.4768,0;6.1842,1.4479,0;2.0203,1.7335,0;1.5058,-.8814,0;3.0288,1.7326,0;.4981,-.8737,0;4.5328,-.9029,0;;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;.5098,.866,0;3.0202,-.024,0;4.5383,.8534,0;.6898,1.8497,0;2.526,.8453,0;4.2347,2.5769,0;7.3008,2.7721,0;6.9487,.8033,0;6.3603,2.4323,0;-.911,2.7814,0;-1.765,2.6374,0;-1.5156,1.1583,0;1.5511,1.9064,0;2.1083,2.2257,0;1.9751,-1.0538,0;1.4164,-1.3733,0;2.9435,2.2253,0;3.4996,1.9011,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.3851,-.3189,0;-.3806,.3242,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;7.4706,2.3018,0;7.1309,3.2423,0;7.771,2.9419,0;

Duplicates CHEMBL111147

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111147.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	GELKKZFNCFNKNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.4387
PSA	26.3
MR	96.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.33598
PM7_Total_Energy_ev	-3602.54839
PM7_Electronic_Energy_ev	-32990.0543
PM7_Dipole_Debye	2.16018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	1.244
PM7_COSMO_Area_square_ang	331.36
PM7_COSMO_Volue_cubic_ang	427.37
PM7_Electron_Affinity_ev	-1.244
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-3.8115
PM7_Electronigativity_ev	3.8115
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	1.4368046929087133
OPENEYE_Name	methyl (1~{R},4~{a}~{R},8~{R},10~{a}~{S})-1,4~{a},8-trimethyl-8-vinyl-3,4,5,6,7,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carboxylate
SMILES	C12=C(CCCC1(C=C)C)C3(CCCC(C3CC2)(C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CCC1=C2CCC[C@]1(C)C=C)C
InChI	1/C21H32O2/c1-6-19(2)12-7-9-16-15(19)10-11-17-20(16,3)13-8-14-21(17,4)18(22)23-5/h6,17H,1,7-14H2,2-5H3
InChI_3D	1S/C21H32O2/c1-6-19(2)12-7-9-16-15(19)10-11-17-20(16,3)13-8-14-21(17,4)18(22)23-5/h6,17H,1,7-14H2,2-5H3/t17-,19-,20-,21+/m0/s1
AuxInfo	1/0/N:3,18,19,20,21,4,9,10,7,6,8,11,12,13,1,2,14,5,15,16,17,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s6;s7;;s9;s10;s10;s8;s1s4s11;s2s12s14;s5s13s14;s15;s16;s17;;d5;s5s21;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:1.5098,.8605,0;2.0078,-.0133,0;-1.2964,2.4629,0;-1.1301,1.4768,0;6.1842,1.4479,0;2.0203,1.7335,0;1.5058,-.8814,0;3.0288,1.7326,0;.4981,-.8737,0;4.5328,-.9029,0;;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;.5098,.866,0;3.0202,-.024,0;4.5383,.8534,0;.6898,1.8497,0;2.526,.8453,0;4.2347,2.5769,0;7.3008,2.7721,0;6.9487,.8033,0;6.3603,2.4323,0;-.911,2.7814,0;-1.765,2.6374,0;-1.5156,1.1583,0;1.5511,1.9064,0;2.1083,2.2257,0;1.9751,-1.0538,0;1.4164,-1.3733,0;2.9435,2.2253,0;3.4996,1.9011,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.3851,-.3189,0;-.3806,.3242,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;7.4706,2.3018,0;7.1309,3.2423,0;7.771,2.9419,0;
Duplicates	CHEMBL111147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111147.sdf