CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197927_s0 (2540831)

Formula C₂₇H₃₄O

MW 374.57

InChIKey GLYNHUHUYQIGDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.15

logP 7.2898

PSA 9.23

MR 119.003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.53795

PM7_Total_Energy_ev -4071.39624

PM7_Electronic_Energy_ev -39823.04772

PM7_Dipole_Debye 2.28798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 387.42

PM7_COSMO_Volue_cubic_ang 486.3

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.24

PM7_Electronigativity_ev 4.24

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.1011687704534827

OPENEYE_Name (4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-10-phenyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene

SMILES c1ccc(cc1)c2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C

Canonical_SMILES C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1ccccc1)(C)CCCC3(C)C

InChI 1/C27H34O/c1-25(2)14-8-15-26(3)23(25)13-16-27(4)24(26)18-21-17-20(11-12-22(21)28-27)19-9-6-5-7-10-19/h5-7,9-12,17,23-24H,8,13-16,18H2,1-4H3

InChI_3D 1S/C27H34O/c1-25(2)14-8-15-26(3)23(25)13-16-27(4)24(26)18-21-17-20(11-12-22(21)28-27)19-9-6-5-7-10-19/h5-7,9-12,17,23-24H,8,13-16,18H2,1-4H3/t23-,24+,26+,27-/m1/s1

AuxInfo 1/0/N:25,26,24,27,1,2,3,14,4,5,6,7,15,17,16,18,8,13,9,10,11,12,20,19,22,21,23,28/E:(1,2)(6,7)(9,10)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;s11;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-8.7271,.0061,0;-7.864,.5112,0;-8.7271,-.994,0;-6.992,.0111,0;-7.8551,-1.494,0;-6.1156,-2.5002,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-6.9831,-.994,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-3.5117,-3.0056,0;-9.1609,.2548,0;-7.8662,1.0112,0;-9.1597,-1.2446,0;-6.5605,.2637,0;-7.8551,-1.994,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.7978,-1.219,0;1.6335,-.2326,0;2.2088,-.6437,0;-.148,-2.1228,0;.7946,-1.7889,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;

Duplicates CHEMBL5197927_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197927_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197927_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197927_s0.sdf

Formula	C₂₇H₃₄O
MW	374.57
InChIKey	GLYNHUHUYQIGDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.15
logP	7.2898
PSA	9.23
MR	119.003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.53795
PM7_Total_Energy_ev	-4071.39624
PM7_Electronic_Energy_ev	-39823.04772
PM7_Dipole_Debye	2.28798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	387.42
PM7_COSMO_Volue_cubic_ang	486.3
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.24
PM7_Electronigativity_ev	4.24
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.1011687704534827
OPENEYE_Name	(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-10-phenyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene
SMILES	c1ccc(cc1)c2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C
Canonical_SMILES	C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1ccccc1)(C)CCCC3(C)C
InChI	1/C27H34O/c1-25(2)14-8-15-26(3)23(25)13-16-27(4)24(26)18-21-17-20(11-12-22(21)28-27)19-9-6-5-7-10-19/h5-7,9-12,17,23-24H,8,13-16,18H2,1-4H3
InChI_3D	1S/C27H34O/c1-25(2)14-8-15-26(3)23(25)13-16-27(4)24(26)18-21-17-20(11-12-22(21)28-27)19-9-6-5-7-10-19/h5-7,9-12,17,23-24H,8,13-16,18H2,1-4H3/t23-,24+,26+,27-/m1/s1
AuxInfo	1/0/N:25,26,24,27,1,2,3,14,4,5,6,7,15,17,16,18,8,13,9,10,11,12,20,19,22,21,23,28/E:(1,2)(6,7)(9,10)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;s11;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-8.7271,.0061,0;-7.864,.5112,0;-8.7271,-.994,0;-6.992,.0111,0;-7.8551,-1.494,0;-6.1156,-2.5002,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-6.9831,-.994,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-3.5117,-3.0056,0;-9.1609,.2548,0;-7.8662,1.0112,0;-9.1597,-1.2446,0;-6.5605,.2637,0;-7.8551,-1.994,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.7978,-1.219,0;1.6335,-.2326,0;2.2088,-.6437,0;-.148,-2.1228,0;.7946,-1.7889,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;
Duplicates	CHEMBL5197927_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197927_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197927_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197927_s0.sdf