CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196296 (2539063)

Formula C₂₅H₃₆O₄

MW 400.56

InChIKey VENKQMKXNARDLP-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 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.9774

PSA 66.76

MR 115.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.24584

PM7_Total_Energy_ev -4737.54029

PM7_Electronic_Energy_ev -46228.87549

PM7_Dipole_Debye 4.64613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 398.82

PM7_COSMO_Volue_cubic_ang 515.17

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 9.377

PM7_Global_Hardness_ev 4.6885

PM7_Global_Softness_ev 0.21328783192918843

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.172125

PM7_Electrophilicity_ev 2.548515756638584

OPENEYE_Name (2~{R},4~{a}~{R},8~{a}~{R})-2-[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-hydroxy-2,5,5,8~{a}-tetramethyl-4~{a},6,7,8-tetrahydro-1~{H}-naphthalen-1-yl]-4-(hydroxymethyl)-7-methyl-2,4~{a},5,8~{a}-tetrahydrochromen-6-one

SMILES C1=CC(C(C2(C1C(CCC2)(C)C)C)C3C=C(C4CC(=O)C(=CC4O3)C)CO)(C)O

Canonical_SMILES OCC1=C[C@@H](O[C@H]2[C@@H]1CC(=O)C(=C2)C)[C@H]1[C@](C)(O)C=C[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C25H36O4/c1-15-11-19-17(13-18(15)27)16(14-26)12-20(29-19)22-24(4)9-6-8-23(2,3)21(24)7-10-25(22,5)28/h7,10-12,17,19-22,26,28H,6,8-9,13-14H2,1-5H3

InChI_3D 1S/C25H36O4/c1-15-11-19-17(13-18(15)27)16(14-26)12-20(29-19)22-24(4)9-6-8-23(2,3)21(24)7-10-25(22,5)28/h7,10-12,17,19-22,26,28H,6,8-9,13-14H2,1-5H3/t17-,19-,20-,21+,22-,24+,25-/m1/s1

AuxInfo 1/0/N:20,23,24,22,21,9,1,11,10,2,3,4,8,25,5,6,15,7,13,14,12,16,19,18,17,29,26,28,27/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s5;s7;;s9;s9;s1;s3;s4;s6s8s13;s14;s2s16;s10s12s16;s11s12;s5;s17;s18;s19;s19;s6;d7;s13s14;s17;s25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:5.8268,3.6439,0;5.825,2.6433,0;.868,1.5138,0;3.4761,-.0036,0;0,1.0057,0;2.6026,-.5032,0;;.868,-.4978,0;3.227,5.1595,0;3.2216,4.1519,0;4.0996,5.6595,0;4.9634,4.1517,0;1.7374,1.0057,0;3.4774,1.0034,0;1.736,-.0012,0;4.0803,2.6462,0;4.9518,2.1445,0;4.0908,3.6517,0;4.9667,5.1517,0;-.8675,1.5031,0;6.073,.8009,0;4.0917,4.6517,0;5.5738,6.7931,0;5.9508,4.9739,0;2.5998,-1.5032,0;-.8653,-.5013,0;2.6052,1.5109,0;4.3084,1.3789,0;2.5971,-2.5032,0;6.261,3.8917,0;6.2572,2.392,0;.8678,2.0138,0;3.9084,-.2548,0;1.1888,-.8814,0;.5468,-.881,0;2.7342,5.075,0;3.0579,5.6301,0;3.0502,3.6821,0;2.7294,4.2402,0;3.7799,6.0439,0;4.423,6.0408,0;4.9606,3.6517,0;1.7378,1.5057,0;3.9696,.9156,0;2.1694,.2482,0;3.5885,2.7363,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;6.4569,1.1213,0;5.6892,.4805,0;6.3934,.417,0;3.5917,4.6522,0;4.5917,4.6513,0;4.0922,5.1517,0;5.1049,6.9665,0;6.0428,6.6196,0;5.7473,7.262,0;5.8619,4.4819,0;6.0397,5.4659,0;6.4428,4.885,0;3.0998,-1.5046,0;2.0999,-1.5018,0;4.479,.909,0;3.0294,-2.7544,0;

Duplicates CHEMBL5196296

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196296.sdf

Formula	C₂₅H₃₆O₄
MW	400.56
InChIKey	VENKQMKXNARDLP-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	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.9774
PSA	66.76
MR	115.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.24584
PM7_Total_Energy_ev	-4737.54029
PM7_Electronic_Energy_ev	-46228.87549
PM7_Dipole_Debye	4.64613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	398.82
PM7_COSMO_Volue_cubic_ang	515.17
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	9.377
PM7_Global_Hardness_ev	4.6885
PM7_Global_Softness_ev	0.21328783192918843
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.172125
PM7_Electrophilicity_ev	2.548515756638584
OPENEYE_Name	(2~{R},4~{a}~{R},8~{a}~{R})-2-[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-hydroxy-2,5,5,8~{a}-tetramethyl-4~{a},6,7,8-tetrahydro-1~{H}-naphthalen-1-yl]-4-(hydroxymethyl)-7-methyl-2,4~{a},5,8~{a}-tetrahydrochromen-6-one
SMILES	C1=CC(C(C2(C1C(CCC2)(C)C)C)C3C=C(C4CC(=O)C(=CC4O3)C)CO)(C)O
Canonical_SMILES	OCC1=C[C@@H](O[C@H]2[C@@H]1CC(=O)C(=C2)C)[C@H]1[C@](C)(O)C=C[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C25H36O4/c1-15-11-19-17(13-18(15)27)16(14-26)12-20(29-19)22-24(4)9-6-8-23(2,3)21(24)7-10-25(22,5)28/h7,10-12,17,19-22,26,28H,6,8-9,13-14H2,1-5H3
InChI_3D	1S/C25H36O4/c1-15-11-19-17(13-18(15)27)16(14-26)12-20(29-19)22-24(4)9-6-8-23(2,3)21(24)7-10-25(22,5)28/h7,10-12,17,19-22,26,28H,6,8-9,13-14H2,1-5H3/t17-,19-,20-,21+,22-,24+,25-/m1/s1
AuxInfo	1/0/N:20,23,24,22,21,9,1,11,10,2,3,4,8,25,5,6,15,7,13,14,12,16,19,18,17,29,26,28,27/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s5;s7;;s9;s9;s1;s3;s4;s6s8s13;s14;s2s16;s10s12s16;s11s12;s5;s17;s18;s19;s19;s6;d7;s13s14;s17;s25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:5.8268,3.6439,0;5.825,2.6433,0;.868,1.5138,0;3.4761,-.0036,0;0,1.0057,0;2.6026,-.5032,0;;.868,-.4978,0;3.227,5.1595,0;3.2216,4.1519,0;4.0996,5.6595,0;4.9634,4.1517,0;1.7374,1.0057,0;3.4774,1.0034,0;1.736,-.0012,0;4.0803,2.6462,0;4.9518,2.1445,0;4.0908,3.6517,0;4.9667,5.1517,0;-.8675,1.5031,0;6.073,.8009,0;4.0917,4.6517,0;5.5738,6.7931,0;5.9508,4.9739,0;2.5998,-1.5032,0;-.8653,-.5013,0;2.6052,1.5109,0;4.3084,1.3789,0;2.5971,-2.5032,0;6.261,3.8917,0;6.2572,2.392,0;.8678,2.0138,0;3.9084,-.2548,0;1.1888,-.8814,0;.5468,-.881,0;2.7342,5.075,0;3.0579,5.6301,0;3.0502,3.6821,0;2.7294,4.2402,0;3.7799,6.0439,0;4.423,6.0408,0;4.9606,3.6517,0;1.7378,1.5057,0;3.9696,.9156,0;2.1694,.2482,0;3.5885,2.7363,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;6.4569,1.1213,0;5.6892,.4805,0;6.3934,.417,0;3.5917,4.6522,0;4.5917,4.6513,0;4.0922,5.1517,0;5.1049,6.9665,0;6.0428,6.6196,0;5.7473,7.262,0;5.8619,4.4819,0;6.0397,5.4659,0;6.4428,4.885,0;3.0998,-1.5046,0;2.0999,-1.5018,0;4.479,.909,0;3.0294,-2.7544,0;
Duplicates	CHEMBL5196296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196296.sdf