CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108636 (9255)

Formula C₂₀H₃₂O

MW 288.47

InChIKey CUTPENJABFLFPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.1139

PSA 20.23

MR 91.3458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.10058

PM7_Total_Energy_ev -3184.00051

PM7_Electronic_Energy_ev -28591.14214

PM7_Dipole_Debye 1.10815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev 1.212

PM7_COSMO_Area_square_ang 315.39

PM7_COSMO_Volue_cubic_ang 400.93

PM7_Electron_Affinity_ev -1.212

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 10.35

PM7_Global_Hardness_ev 5.175

PM7_Global_Softness_ev 0.1932367149758454

PM7_Chemical_Potential_ev -3.963

PM7_Electronigativity_ev 3.963

PM7_Back_Donation_Energy_ev -1.29375

PM7_Electrophilicity_ev 1.517426956521739

OPENEYE_Name [(1~{R},4~{a}~{R},8~{R},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}-phenanthren-1-yl]methanol

SMILES C1=C2C(CCC3C2(CCCC3(C)CO)C)C(CC1)(C=C)C

Canonical_SMILES OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@H]1C2=CCC[C@]1(C)C=C)C

InChI 1/C20H32O/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21)12-7-13-20(16,17)4/h5,8,15,17,21H,1,6-7,9-14H2,2-4H3

InChI_3D 1S/C20H32O/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21)12-7-13-20(16,17)4/h5,8,15,17,21H,1,6-7,9-14H2,2-4H3/t15-,17-,18+,19+,20+/m1/s1

AuxInfo 1/0/N:3,18,19,17,4,5,7,1,8,9,6,11,10,20,12,2,13,15,16,14,21/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;;s8;s7;s7;s2s8;s9;s2s10s13;s4s6s12;s11s13;s14;s15;s16;s16;s20;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:1.5058,-.8814,0;2.0078,-.0133,0;-1.2964,2.4629,0;-1.1301,1.4768,0;.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;6.1842,1.4479,0;7.1247,1.7877,0;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;3.7423,2.4901,0;4.148,3.0693,0;4.7271,2.6636,0;6.0143,1.9182,0;6.3541,.9777,0;7.2128,2.2799,0;

Duplicates CHEMBL108636;CHEMBL541987

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108636.sdf

Formula	C₂₀H₃₂O
MW	288.47
InChIKey	CUTPENJABFLFPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.1139
PSA	20.23
MR	91.3458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.10058
PM7_Total_Energy_ev	-3184.00051
PM7_Electronic_Energy_ev	-28591.14214
PM7_Dipole_Debye	1.10815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	1.212
PM7_COSMO_Area_square_ang	315.39
PM7_COSMO_Volue_cubic_ang	400.93
PM7_Electron_Affinity_ev	-1.212
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	10.35
PM7_Global_Hardness_ev	5.175
PM7_Global_Softness_ev	0.1932367149758454
PM7_Chemical_Potential_ev	-3.963
PM7_Electronigativity_ev	3.963
PM7_Back_Donation_Energy_ev	-1.29375
PM7_Electrophilicity_ev	1.517426956521739
OPENEYE_Name	[(1~{R},4~{a}~{R},8~{R},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}-phenanthren-1-yl]methanol
SMILES	C1=C2C(CCC3C2(CCCC3(C)CO)C)C(CC1)(C=C)C
Canonical_SMILES	OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@H]1C2=CCC[C@]1(C)C=C)C
InChI	1/C20H32O/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21)12-7-13-20(16,17)4/h5,8,15,17,21H,1,6-7,9-14H2,2-4H3
InChI_3D	1S/C20H32O/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21)12-7-13-20(16,17)4/h5,8,15,17,21H,1,6-7,9-14H2,2-4H3/t15-,17-,18+,19+,20+/m1/s1
AuxInfo	1/0/N:3,18,19,17,4,5,7,1,8,9,6,11,10,20,12,2,13,15,16,14,21/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;;s8;s7;s7;s2s8;s9;s2s10s13;s4s6s12;s11s13;s14;s15;s16;s16;s20;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:1.5058,-.8814,0;2.0078,-.0133,0;-1.2964,2.4629,0;-1.1301,1.4768,0;.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;6.1842,1.4479,0;7.1247,1.7877,0;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;3.7423,2.4901,0;4.148,3.0693,0;4.7271,2.6636,0;6.0143,1.9182,0;6.3541,.9777,0;7.2128,2.2799,0;
Duplicates	CHEMBL108636;CHEMBL541987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108636.sdf