CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108868 (9487)

Formula C₂₇H₄₀O₂

MW 396.61

InChIKey FONCHEGPDSYFCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.97

logP 7.7853

PSA 29.46

MR 124.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.80603

PM7_Total_Energy_ev -4448.66002

PM7_Electronic_Energy_ev -43373.06209

PM7_Dipole_Debye 0.80832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 448.25

PM7_COSMO_Volue_cubic_ang 532.53

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 1.910196298113619

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-(1-hexylcyclopentyl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol

SMILES c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)O)C4(CCCC4)CCCCCC

Canonical_SMILES CCCCCCC1(CCCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C

InChI 1/C27H40O2/c1-5-6-7-8-13-27(14-9-10-15-27)20-17-23(28)25-21-16-19(2)11-12-22(21)26(3,4)29-24(25)18-20/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3

InChI_3D 1S/C27H40O2/c1-5-6-7-8-13-27(14-9-10-15-27)20-17-23(28)25-21-16-19(2)11-12-22(21)26(3,4)29-24(25)18-20/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3/t21-,22-/m1/s1

AuxInfo 1/0/N:22,19,20,21,24,26,27,25,11,12,7,9,23,13,14,10,2,1,8,3,15,16,6,5,4,18,17,29,28/E:(3,4)(9,10)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s11;s12;s4s10;s9s15;s3s13s14;s16;s8;s18;s18;;s17;s22;s23;s24;s25s26;s5s18;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-2.5487,1.4188,0;-3.2253,.6803,0;-1.6365,1.0057,0;-2.7289,-.193,0;3.0202,-.024,0;3.5288,.8513,0;-1.75,.0122,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0775,-6.7042,0;-1.5756,-1.7291,0;-1.1771,-5.7092,0;-1.476,-2.7241,0;-1.2767,-4.7142,0;-1.3764,-3.7192,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-2.9509,1.7159,0;-2.2957,1.8501,0;-3.632,.3894,0;-3.5569,1.0545,0;-1.4786,1.4801,0;-1.1483,.8978,0;-2.5764,-.6691,0;-3.1868,-.3938,0;2.7731,.4107,0;3.7786,.4182,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-1.575,-6.7541,0;-.58,-6.6544,0;-1.0277,-7.2018,0;-1.0781,-1.6793,0;-2.0731,-1.7789,0;-.6796,-5.6594,0;-1.6746,-5.759,0;-.9785,-2.6743,0;-1.9735,-2.774,0;-.7792,-4.6644,0;-1.7742,-4.764,0;-.8789,-3.6694,0;-1.8739,-3.769,0;1.7504,-2.1815,0;

Duplicates CHEMBL108868

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108868.sdf

Formula	C₂₇H₄₀O₂
MW	396.61
InChIKey	FONCHEGPDSYFCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.97
logP	7.7853
PSA	29.46
MR	124.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.80603
PM7_Total_Energy_ev	-4448.66002
PM7_Electronic_Energy_ev	-43373.06209
PM7_Dipole_Debye	0.80832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	448.25
PM7_COSMO_Volue_cubic_ang	532.53
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	1.910196298113619
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-(1-hexylcyclopentyl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)O)C4(CCCC4)CCCCCC
Canonical_SMILES	CCCCCCC1(CCCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
InChI	1/C27H40O2/c1-5-6-7-8-13-27(14-9-10-15-27)20-17-23(28)25-21-16-19(2)11-12-22(21)26(3,4)29-24(25)18-20/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3
InChI_3D	1S/C27H40O2/c1-5-6-7-8-13-27(14-9-10-15-27)20-17-23(28)25-21-16-19(2)11-12-22(21)26(3,4)29-24(25)18-20/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3/t21-,22-/m1/s1
AuxInfo	1/0/N:22,19,20,21,24,26,27,25,11,12,7,9,23,13,14,10,2,1,8,3,15,16,6,5,4,18,17,29,28/E:(3,4)(9,10)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s11;s12;s4s10;s9s15;s3s13s14;s16;s8;s18;s18;;s17;s22;s23;s24;s25s26;s5s18;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-2.5487,1.4188,0;-3.2253,.6803,0;-1.6365,1.0057,0;-2.7289,-.193,0;3.0202,-.024,0;3.5288,.8513,0;-1.75,.0122,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0775,-6.7042,0;-1.5756,-1.7291,0;-1.1771,-5.7092,0;-1.476,-2.7241,0;-1.2767,-4.7142,0;-1.3764,-3.7192,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-2.9509,1.7159,0;-2.2957,1.8501,0;-3.632,.3894,0;-3.5569,1.0545,0;-1.4786,1.4801,0;-1.1483,.8978,0;-2.5764,-.6691,0;-3.1868,-.3938,0;2.7731,.4107,0;3.7786,.4182,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-1.575,-6.7541,0;-.58,-6.6544,0;-1.0277,-7.2018,0;-1.0781,-1.6793,0;-2.0731,-1.7789,0;-.6796,-5.6594,0;-1.6746,-5.759,0;-.9785,-2.6743,0;-1.9735,-2.774,0;-.7792,-4.6644,0;-1.7742,-4.764,0;-.8789,-3.6694,0;-1.8739,-3.769,0;1.7504,-2.1815,0;
Duplicates	CHEMBL108868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108868.sdf