CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192415 (2534791)

Formula C₃₀H₅₀O

MW 426.72

InChIKey SKGWHSOHVKXCBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 9

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 1

XLogP3 0

XLogP 8.06

logP 8.1925

PSA 20.23

MR 137.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.83324

PM7_Total_Energy_ev -4656.14216

PM7_Electronic_Energy_ev -53133.65234

PM7_Dipole_Debye 1.7838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev 1.276

PM7_COSMO_Area_square_ang 435.68

PM7_COSMO_Volue_cubic_ang 601.74

PM7_Electron_Affinity_ev -1.276

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 10.231

PM7_Global_Hardness_ev 5.1155

PM7_Global_Softness_ev 0.19548431238393119

PM7_Chemical_Potential_ev -3.8395

PM7_Electronigativity_ev 3.8395

PM7_Back_Donation_Energy_ev -1.278875

PM7_Electrophilicity_ev 1.4408914329000098

OPENEYE_Name 3-[(1~{S},2~{S},4~{a}~{R},4~{b}~{S},6~{a}~{R},9~{R},10~{S},10~{a}~{R},12~{a}~{R})-2-isopropenyl-1,4~{a},4~{b},6~{a},9,10-hexamethyl-2,3,4,5,6,7,8,9,10,10~{a},12,12~{a}-dodecahydrochrysen-1-yl]propan-1-ol

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC(C(C4C1)(C)CCCO)C(=C)C)C)C)C)C)C

Canonical_SMILES OCCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(=C)C

InChI 1/C30H50O/c1-20(2)23-13-16-30(8)25(28(23,6)14-9-19-31)11-10-24-26-22(4)21(3)12-15-27(26,5)17-18-29(24,30)7/h10,21-23,25-26,31H,1,9,11-19H2,2-8H3

InChI_3D 1S/C30H50O/c1-20(2)23-13-16-30(8)25(28(23,6)14-9-19-31)11-10-24-26-22(4)21(3)12-15-27(26,5)17-18-29(24,30)7/h10,21-23,25-26,31H,1,9,11-19H2,2-8H3/t21-,22+,23+,25-,26+,27-,28+,29-,30-/m1/s1

AuxInfo 1/0/N:3,21,22,23,25,27,24,26,29,1,5,7,6,28,10,9,11,8,30,4,15,16,13,2,14,12,18,20,17,19,31/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s7;s8;s2;s4s6;s5;s7;s12s15;s2s8;s10s11s12;s9s14s17;s13s14;s4;s15;s16;s17;s18;s19;s20;s20;s28;s29;s30;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:2.6175,2.5304,0;2.6265,1.5291,0;8.4574,3.0413,0;7.8213,2.2697,0;3.4803,3.0415,0;6.1038,1.5495,0;;3.5115,.0098,0;5.2358,1.0428,0;.8777,-.5071,0;2.6335,-.4996,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3609,2.5455,0;.0014,1.016,0;.8755,1.5228,0;3.5013,1.0306,0;1.755,.0051,0;4.3646,1.54,0;5.2235,3.0515,0;8.1714,1.333,0;-.9835,.8427,0;1.5156,2.2911,0;3.4937,2.0306,0;.8875,.5026,0;5.2284,2.0438,0;4.0884,4.3834,0;6.3371,4.4015,0;6.9735,5.1729,0;7.6098,5.9443,0;8.2462,6.7157,0;2.182,2.776,0;8.9506,2.9588,0;8.2823,3.5097,0;3.1547,3.421,0;3.7975,3.428,0;6.5956,1.6399,0;6.2776,1.0807,0;-.1713,-.4697,0;-.4923,.0873,0;4.0033,.1002,0;3.6847,-.4592,0;5.5591,.6613,0;4.9163,.6582,0;1.2003,-.8891,0;.5568,-.8906,0;2.9557,-.8819,0;2.3129,-.8833,0;2.1877,.7716,0;6.2621,3.03,0;4.3565,3.0455,0;-.17,1.4857,0;.5531,1.905,0;7.7031,1.158,0;8.6398,1.5081,0;8.3465,.8647,0;-1.0701,1.3351,0;-.8968,.3502,0;-1.4759,.756,0;1.1315,2.6111,0;1.8998,1.971,0;1.8357,2.6752,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;1.1363,.9363,0;.6388,.0689,0;.4538,.7514,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;3.7079,4.0591,0;4.469,4.7078,0;3.7641,4.764,0;5.9514,4.7196,0;6.7228,4.0833,0;6.5878,5.491,0;7.3592,4.8547,0;7.2241,6.2624,0;7.9955,5.6261,0;8.0712,7.1841,0;

Duplicates CHEMBL5192415

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192415.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	SKGWHSOHVKXCBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	9
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	1
XLogP3	0
XLogP	8.06
logP	8.1925
PSA	20.23
MR	137.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.83324
PM7_Total_Energy_ev	-4656.14216
PM7_Electronic_Energy_ev	-53133.65234
PM7_Dipole_Debye	1.7838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	1.276
PM7_COSMO_Area_square_ang	435.68
PM7_COSMO_Volue_cubic_ang	601.74
PM7_Electron_Affinity_ev	-1.276
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	10.231
PM7_Global_Hardness_ev	5.1155
PM7_Global_Softness_ev	0.19548431238393119
PM7_Chemical_Potential_ev	-3.8395
PM7_Electronigativity_ev	3.8395
PM7_Back_Donation_Energy_ev	-1.278875
PM7_Electrophilicity_ev	1.4408914329000098
OPENEYE_Name	3-[(1~{S},2~{S},4~{a}~{R},4~{b}~{S},6~{a}~{R},9~{R},10~{S},10~{a}~{R},12~{a}~{R})-2-isopropenyl-1,4~{a},4~{b},6~{a},9,10-hexamethyl-2,3,4,5,6,7,8,9,10,10~{a},12,12~{a}-dodecahydrochrysen-1-yl]propan-1-ol
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC(C(C4C1)(C)CCCO)C(=C)C)C)C)C)C)C
Canonical_SMILES	OCCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(=C)C
InChI	1/C30H50O/c1-20(2)23-13-16-30(8)25(28(23,6)14-9-19-31)11-10-24-26-22(4)21(3)12-15-27(26,5)17-18-29(24,30)7/h10,21-23,25-26,31H,1,9,11-19H2,2-8H3
InChI_3D	1S/C30H50O/c1-20(2)23-13-16-30(8)25(28(23,6)14-9-19-31)11-10-24-26-22(4)21(3)12-15-27(26,5)17-18-29(24,30)7/h10,21-23,25-26,31H,1,9,11-19H2,2-8H3/t21-,22+,23+,25-,26+,27-,28+,29-,30-/m1/s1
AuxInfo	1/0/N:3,21,22,23,25,27,24,26,29,1,5,7,6,28,10,9,11,8,30,4,15,16,13,2,14,12,18,20,17,19,31/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s7;s8;s2;s4s6;s5;s7;s12s15;s2s8;s10s11s12;s9s14s17;s13s14;s4;s15;s16;s17;s18;s19;s20;s20;s28;s29;s30;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:2.6175,2.5304,0;2.6265,1.5291,0;8.4574,3.0413,0;7.8213,2.2697,0;3.4803,3.0415,0;6.1038,1.5495,0;;3.5115,.0098,0;5.2358,1.0428,0;.8777,-.5071,0;2.6335,-.4996,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3609,2.5455,0;.0014,1.016,0;.8755,1.5228,0;3.5013,1.0306,0;1.755,.0051,0;4.3646,1.54,0;5.2235,3.0515,0;8.1714,1.333,0;-.9835,.8427,0;1.5156,2.2911,0;3.4937,2.0306,0;.8875,.5026,0;5.2284,2.0438,0;4.0884,4.3834,0;6.3371,4.4015,0;6.9735,5.1729,0;7.6098,5.9443,0;8.2462,6.7157,0;2.182,2.776,0;8.9506,2.9588,0;8.2823,3.5097,0;3.1547,3.421,0;3.7975,3.428,0;6.5956,1.6399,0;6.2776,1.0807,0;-.1713,-.4697,0;-.4923,.0873,0;4.0033,.1002,0;3.6847,-.4592,0;5.5591,.6613,0;4.9163,.6582,0;1.2003,-.8891,0;.5568,-.8906,0;2.9557,-.8819,0;2.3129,-.8833,0;2.1877,.7716,0;6.2621,3.03,0;4.3565,3.0455,0;-.17,1.4857,0;.5531,1.905,0;7.7031,1.158,0;8.6398,1.5081,0;8.3465,.8647,0;-1.0701,1.3351,0;-.8968,.3502,0;-1.4759,.756,0;1.1315,2.6111,0;1.8998,1.971,0;1.8357,2.6752,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;1.1363,.9363,0;.6388,.0689,0;.4538,.7514,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;3.7079,4.0591,0;4.469,4.7078,0;3.7641,4.764,0;5.9514,4.7196,0;6.7228,4.0833,0;6.5878,5.491,0;7.3592,4.8547,0;7.2241,6.2624,0;7.9955,5.6261,0;8.0712,7.1841,0;
Duplicates	CHEMBL5192415
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192415.sdf