CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108085 (8649)

Formula C₂₅H₃₆O₄

MW 400.56

InChIKey QPWFAMUJAQBGOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 6.1731

PSA 47.92

MR 117.076

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.55642

PM7_Total_Energy_ev -4738.88868

PM7_Electronic_Energy_ev -44030.72558

PM7_Dipole_Debye 1.21617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev 0.221

PM7_COSMO_Area_square_ang 438.8

PM7_COSMO_Volue_cubic_ang 512.77

PM7_Electron_Affinity_ev -0.221

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.031434023141967

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-(2-hexyl-1,3-dioxolan-2-yl)-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(OCCO4)CCCCCC

Canonical_SMILES CCCCCCC1(OCCO1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C

InChI 1/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3

InChI_3D 1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1

AuxInfo 1/0/N:20,17,18,19,22,24,25,23,7,9,21,11,12,10,2,1,8,3,13,14,6,5,4,16,15,29,27,28,26/E:(3,4)(12,13)(27,28)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s4s10;s9s13;s3;s14;s8;s16;s16;;s15;s20;s21;s22;s23s24;s5s16;s11s15;s12s15;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;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;-2.5698,-1.3872,0;-3.233,-.6387,0;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;-1.0851,5.9752,0;-1.6392,1.006,0;-1.1959,4.9814,0;-1.5283,1.9999,0;-1.3067,3.9875,0;-1.4175,2.9937,0;2.0203,1.7335,0;-1.6528,-.9847,0;-2.7313,.2266,0;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;-2.3225,-1.8217,0;-2.9764,-1.6782,0;-3.5698,-1.0083,0;-3.6364,-.3432,0;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;-1.582,6.0306,0;-.5882,5.9198,0;-1.0297,6.4721,0;-2.1361,1.0614,0;-1.1422,.9506,0;-.699,4.926,0;-1.6928,5.0368,0;-2.0253,2.0553,0;-1.0314,1.9445,0;-.8098,3.9321,0;-1.8036,4.0429,0;-1.9145,3.0491,0;-.9206,2.9383,0;1.7504,-2.1815,0;

Duplicates CHEMBL108085

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108085.sdf

Formula	C₂₅H₃₆O₄
MW	400.56
InChIKey	QPWFAMUJAQBGOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	6.1731
PSA	47.92
MR	117.076
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.55642
PM7_Total_Energy_ev	-4738.88868
PM7_Electronic_Energy_ev	-44030.72558
PM7_Dipole_Debye	1.21617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	0.221
PM7_COSMO_Area_square_ang	438.8
PM7_COSMO_Volue_cubic_ang	512.77
PM7_Electron_Affinity_ev	-0.221
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.031434023141967
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-(2-hexyl-1,3-dioxolan-2-yl)-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(OCCO4)CCCCCC
Canonical_SMILES	CCCCCCC1(OCCO1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
InChI	1/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3
InChI_3D	1S/C25H36O4/c1-5-6-7-8-11-25(27-12-13-28-25)18-15-21(26)23-19-14-17(2)9-10-20(19)24(3,4)29-22(23)16-18/h9,15-16,19-20,26H,5-8,10-14H2,1-4H3/t19-,20-/m1/s1
AuxInfo	1/0/N:20,17,18,19,22,24,25,23,7,9,21,11,12,10,2,1,8,3,13,14,6,5,4,16,15,29,27,28,26/E:(3,4)(12,13)(27,28)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;s7;s8;;s11;s4s10;s9s13;s3;s14;s8;s16;s16;;s15;s20;s21;s22;s23s24;s5s16;s11s15;s12s15;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;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;-2.5698,-1.3872,0;-3.233,-.6387,0;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;-1.0851,5.9752,0;-1.6392,1.006,0;-1.1959,4.9814,0;-1.5283,1.9999,0;-1.3067,3.9875,0;-1.4175,2.9937,0;2.0203,1.7335,0;-1.6528,-.9847,0;-2.7313,.2266,0;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;-2.3225,-1.8217,0;-2.9764,-1.6782,0;-3.5698,-1.0083,0;-3.6364,-.3432,0;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;-1.582,6.0306,0;-.5882,5.9198,0;-1.0297,6.4721,0;-2.1361,1.0614,0;-1.1422,.9506,0;-.699,4.926,0;-1.6928,5.0368,0;-2.0253,2.0553,0;-1.0314,1.9445,0;-.8098,3.9321,0;-1.8036,4.0429,0;-1.9145,3.0491,0;-.9206,2.9383,0;1.7504,-2.1815,0;
Duplicates	CHEMBL108085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108085.sdf