CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108288 (8850)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey SAKKFOGROINQKM-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 5

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 1

XLogP3 0

XLogP 5.02

logP 5.2946

PSA 26.3

MR 96.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.42239

PM7_Total_Energy_ev -3602.3124

PM7_Electronic_Energy_ev -32742.52378

PM7_Dipole_Debye 1.76464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev 1.146

PM7_COSMO_Area_square_ang 334.75

PM7_COSMO_Volue_cubic_ang 426.44

PM7_Electron_Affinity_ev -1.146

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 10.221

PM7_Global_Hardness_ev 5.1105

PM7_Global_Softness_ev 0.19567556990509735

PM7_Chemical_Potential_ev -3.9645

PM7_Electronigativity_ev 3.9645

PM7_Back_Donation_Energy_ev -1.277625

PM7_Electrophilicity_ev 1.5377419283827414

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

SMILES C1=C2C(CCC3C2(CCCC3(C(=O)OC)C)C)C(CC1)(C=C)C

Canonical_SMILES COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@H]1C2=CCC[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/h6,9,15,17H,1,7-8,10-14H2,2-5H3

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/h6,9,15,17H,1,7-8,10-14H2,2-5H3/t15-,17+,19-,20+,21-/m1/s1

AuxInfo 1/0/N:3,19,18,20,21,4,6,8,1,9,10,7,11,12,13,2,14,5,16,15,17,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s6;;;s9;s8;s8;s2s9;s10;s2s11s14;s4s7s13;s5s12s14;s15;s16;s17;;d5;s5s21;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:1.5058,-.8814,0;2.0078,-.0133,0;-1.2964,2.4629,0;-1.1301,1.4768,0;6.1842,1.4479,0;.4981,-.8737,0;;4.5328,-.9029,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;.5098,.866,0;4.5383,.8534,0;1.2703,-.0055,0;.8249,2.5874,0;4.2347,2.5769,0;7.3008,2.7721,0;6.9487,.8033,0;6.3603,2.4323,0;1.754,-1.3155,0;-1.765,2.6374,0;-.911,2.7814,0;-1.5156,1.1583,0;.5815,-1.3667,0;.0272,-1.0418,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;2.0098,.8577,0;3.7786,.4182,0;1.265,-.5055,0;1.2756,.4945,0;.7703,-.0002,0;.333,2.6774,0;1.3167,2.4974,0;.9149,3.0792,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;

Duplicates CHEMBL108288;CHEMBL111405

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108288.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	SAKKFOGROINQKM-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	5
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	1
XLogP3	0
XLogP	5.02
logP	5.2946
PSA	26.3
MR	96.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.42239
PM7_Total_Energy_ev	-3602.3124
PM7_Electronic_Energy_ev	-32742.52378
PM7_Dipole_Debye	1.76464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	1.146
PM7_COSMO_Area_square_ang	334.75
PM7_COSMO_Volue_cubic_ang	426.44
PM7_Electron_Affinity_ev	-1.146
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	10.221
PM7_Global_Hardness_ev	5.1105
PM7_Global_Softness_ev	0.19567556990509735
PM7_Chemical_Potential_ev	-3.9645
PM7_Electronigativity_ev	3.9645
PM7_Back_Donation_Energy_ev	-1.277625
PM7_Electrophilicity_ev	1.5377419283827414
OPENEYE_Name	methyl (1~{R},4~{a}~{R},8~{S},8~{a}~{S},10~{a}~{S})-1,4~{a},8-trimethyl-8-vinyl-3,4,6,7,8~{a},9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carboxylate
SMILES	C1=C2C(CCC3C2(CCCC3(C(=O)OC)C)C)C(CC1)(C=C)C
Canonical_SMILES	COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@H]1C2=CCC[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/h6,9,15,17H,1,7-8,10-14H2,2-5H3
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/h6,9,15,17H,1,7-8,10-14H2,2-5H3/t15-,17+,19-,20+,21-/m1/s1
AuxInfo	1/0/N:3,19,18,20,21,4,6,8,1,9,10,7,11,12,13,2,14,5,16,15,17,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s6;;;s9;s8;s8;s2s9;s10;s2s11s14;s4s7s13;s5s12s14;s15;s16;s17;;d5;s5s21;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:1.5058,-.8814,0;2.0078,-.0133,0;-1.2964,2.4629,0;-1.1301,1.4768,0;6.1842,1.4479,0;.4981,-.8737,0;;4.5328,-.9029,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;.5098,.866,0;4.5383,.8534,0;1.2703,-.0055,0;.8249,2.5874,0;4.2347,2.5769,0;7.3008,2.7721,0;6.9487,.8033,0;6.3603,2.4323,0;1.754,-1.3155,0;-1.765,2.6374,0;-.911,2.7814,0;-1.5156,1.1583,0;.5815,-1.3667,0;.0272,-1.0418,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;2.0098,.8577,0;3.7786,.4182,0;1.265,-.5055,0;1.2756,.4945,0;.7703,-.0002,0;.333,2.6774,0;1.3167,2.4974,0;.9149,3.0792,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;7.1309,3.2423,0;7.4706,2.3018,0;7.771,2.9419,0;
Duplicates	CHEMBL108288;CHEMBL111405
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108288.sdf