CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106639_s0 (7020)

Formula C₂₆H₃₈O₄

MW 414.58

InChIKey ZVAXIHRCQMBWSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 6.4042

PSA 55.76

MR 123.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.64669

PM7_Total_Energy_ev -4889.26616

PM7_Electronic_Energy_ev -45726.441

PM7_Dipole_Debye 2.53896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 460.35

PM7_COSMO_Volue_cubic_ang 542.72

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 2.1292745573003677

OPENEYE_Name methyl (6~{a}~{S},10~{a}~{S})-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromene-9-carboxylate

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

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

InChI 1/C26H38O4/c1-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29-6)11-12-20(19)26(4,5)30-22(23)16-18/h11,15-16,19-20,27H,7-10,12-14H2,1-6H3

InChI_3D 1S/C26H38O4/c1-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29-6)11-12-20(19)26(4,5)30-22(23)16-18/h11,15-16,19-20,27H,7-10,12-14H2,1-6H3/t19-,20-/m0/s1

AuxInfo 1/0/N:17,18,19,15,16,20,21,22,23,24,7,10,25,11,2,1,8,4,12,13,6,5,3,9,26,14,29,27,30,28/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s7;s8;s3s11;s10s12;s13;s14;s14;;;;;s17;s21;s22;s23;s24;s4s18s19s25;d9;s5s14;s6;s9s20;s1;s2;s7;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;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;5.4015,-2.422,0;4.5383,.8534,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;6.9051,-1.5622,0;-1.0348,-4.9929,0;-1.0278,-3.9929,0;-1.0208,-2.993,0;-1.0139,-1.993,0;-1.0069,-.993,0;-1,.007,0;4.898,-3.286,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.4015,-2.4262,0;.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;2.7731,.4107,0;3.7786,.4182,0;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;-.5417,-5.9964,0;-1.5417,-5.9894,0;-1.0452,-6.4929,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;7.3371,-1.814,0;6.4731,-1.3104,0;7.1569,-1.1303,0;-1.5347,-4.9894,0;-.5348,-4.9964,0;-1.5278,-3.9895,0;-.5278,-3.9964,0;-1.5208,-2.9895,0;-.5209,-2.9964,0;-1.5139,-1.9895,0;-.5139,-1.9965,0;-1.5069,-.9895,0;-.5069,-.9965,0;1.7504,-2.1815,0;

Duplicates CHEMBL106639_s0;CHEMBL107050_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106639_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106639_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106639_s0.sdf

Formula	C₂₆H₃₈O₄
MW	414.58
InChIKey	ZVAXIHRCQMBWSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	6.4042
PSA	55.76
MR	123.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.64669
PM7_Total_Energy_ev	-4889.26616
PM7_Electronic_Energy_ev	-45726.441
PM7_Dipole_Debye	2.53896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	460.35
PM7_COSMO_Volue_cubic_ang	542.72
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	2.1292745573003677
OPENEYE_Name	methyl (6~{a}~{S},10~{a}~{S})-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromene-9-carboxylate
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C(=O)OC)(C)C)O)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)C(=O)OC)(C)C)(C)C
InChI	1/C26H38O4/c1-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29-6)11-12-20(19)26(4,5)30-22(23)16-18/h11,15-16,19-20,27H,7-10,12-14H2,1-6H3
InChI_3D	1S/C26H38O4/c1-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29-6)11-12-20(19)26(4,5)30-22(23)16-18/h11,15-16,19-20,27H,7-10,12-14H2,1-6H3/t19-,20-/m0/s1
AuxInfo	1/0/N:17,18,19,15,16,20,21,22,23,24,7,10,25,11,2,1,8,4,12,13,6,5,3,9,26,14,29,27,30,28/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s7;s8;s3s11;s10s12;s13;s14;s14;;;;;s17;s21;s22;s23;s24;s4s18s19s25;d9;s5s14;s6;s9s20;s1;s2;s7;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;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;5.4015,-2.422,0;4.5383,.8534,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;6.9051,-1.5622,0;-1.0348,-4.9929,0;-1.0278,-3.9929,0;-1.0208,-2.993,0;-1.0139,-1.993,0;-1.0069,-.993,0;-1,.007,0;4.898,-3.286,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.4015,-2.4262,0;.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;2.7731,.4107,0;3.7786,.4182,0;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;-.5417,-5.9964,0;-1.5417,-5.9894,0;-1.0452,-6.4929,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;7.3371,-1.814,0;6.4731,-1.3104,0;7.1569,-1.1303,0;-1.5347,-4.9894,0;-.5348,-4.9964,0;-1.5278,-3.9895,0;-.5278,-3.9964,0;-1.5208,-2.9895,0;-.5209,-2.9964,0;-1.5139,-1.9895,0;-.5139,-1.9965,0;-1.5069,-.9895,0;-.5069,-.9965,0;1.7504,-2.1815,0;
Duplicates	CHEMBL106639_s0;CHEMBL107050_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106639_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106639_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106639_s0.sdf