CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189141 (2531190)

Formula C₂₅H₄₀O₃

MW 388.59

InChIKey WWHJKFORPAGPQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.9244

PSA 57.53

MR 116.483

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.64414

PM7_Total_Energy_ev -4496.97904

PM7_Electronic_Energy_ev -46245.68204

PM7_Dipole_Debye 3.83747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 392.45

PM7_COSMO_Volue_cubic_ang 525.69

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.771

PM7_Global_Hardness_ev 4.8855

PM7_Global_Softness_ev 0.20468734008801556

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.221375

PM7_Electrophilicity_ev 2.336921732678334

OPENEYE_Name (1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-(2,2-dimethylpropylidene)-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one

SMILES C1(=CC(C)(C)C)C(=O)C2C3(C1)CCC(C2(C(CC(C(C3C)O)(C=C)C)O)C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/C(C)(C)C)/C3

InChI 1/C25H40O3/c1-9-23(7)14-18(26)24(8)15(2)10-11-25(16(3)21(23)28)13-17(12-22(4,5)6)19(27)20(24)25/h9,12,15-16,18,20-21,26,28H,1,10-11,13-14H2,2-8H3

InChI_3D 1S/C25H40O3/c1-9-23(7)14-18(26)24(8)15(2)10-11-25(16(3)21(23)28)13-17(12-22(4,5)6)19(27)20(24)25/h9,12,15-16,18,20-21,26,28H,1,10-11,13-14H2,2-8H3/b17-12+/t15-,16+,18-,20+,21+,23-,24+,25+/m1/s1

AuxInfo 1/0/N:3,18,19,22,23,24,20,21,5,7,8,4,6,9,11,12,1,13,2,10,14,25,15,17,16,27,26,28/E:(4,5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;d3;s1;;s7;;s2;s7;;s9;s12;s5s9s14;s6s8s10s12;s10s11s13;s11;s12;s15;s17;;;;s4s22s23s24;d2;s13;s14;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;5.5114,2.1119,0;-1.4239,-1.0174,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;5.8695,.7438,0;6.8795,2.47,0;7.2376,1.1019,0;6.3745,1.6069,0;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.5143,2.6119,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;5.4379,.9963,0;6.3011,.4913,0;5.617,.3122,0;7.3111,2.2175,0;6.4479,2.7225,0;7.132,2.9016,0;6.9851,.6704,0;7.4901,1.5335,0;7.6692,.8494,0;-.2192,-2.7612,0;-1.4669,1.7199,0;

Duplicates CHEMBL5189141

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189141.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189141.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189141.sdf

Formula	C₂₅H₄₀O₃
MW	388.59
InChIKey	WWHJKFORPAGPQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.9244
PSA	57.53
MR	116.483
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.64414
PM7_Total_Energy_ev	-4496.97904
PM7_Electronic_Energy_ev	-46245.68204
PM7_Dipole_Debye	3.83747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	392.45
PM7_COSMO_Volue_cubic_ang	525.69
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.771
PM7_Global_Hardness_ev	4.8855
PM7_Global_Softness_ev	0.20468734008801556
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.221375
PM7_Electrophilicity_ev	2.336921732678334
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-(2,2-dimethylpropylidene)-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	C1(=CC(C)(C)C)C(=O)C2C3(C1)CCC(C2(C(CC(C(C3C)O)(C=C)C)O)C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/C(C)(C)C)/C3
InChI	1/C25H40O3/c1-9-23(7)14-18(26)24(8)15(2)10-11-25(16(3)21(23)28)13-17(12-22(4,5)6)19(27)20(24)25/h9,12,15-16,18,20-21,26,28H,1,10-11,13-14H2,2-8H3
InChI_3D	1S/C25H40O3/c1-9-23(7)14-18(26)24(8)15(2)10-11-25(16(3)21(23)28)13-17(12-22(4,5)6)19(27)20(24)25/h9,12,15-16,18,20-21,26,28H,1,10-11,13-14H2,2-8H3/b17-12+/t15-,16+,18-,20+,21+,23-,24+,25+/m1/s1
AuxInfo	1/0/N:3,18,19,22,23,24,20,21,5,7,8,4,6,9,11,12,1,13,2,10,14,25,15,17,16,27,26,28/E:(4,5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;d3;s1;;s7;;s2;s7;;s9;s12;s5s9s14;s6s8s10s12;s10s11s13;s11;s12;s15;s17;;;;s4s22s23s24;d2;s13;s14;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;5.5114,2.1119,0;-1.4239,-1.0174,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;5.8695,.7438,0;6.8795,2.47,0;7.2376,1.1019,0;6.3745,1.6069,0;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.5143,2.6119,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;5.4379,.9963,0;6.3011,.4913,0;5.617,.3122,0;7.3111,2.2175,0;6.4479,2.7225,0;7.132,2.9016,0;6.9851,.6704,0;7.4901,1.5335,0;7.6692,.8494,0;-.2192,-2.7612,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5189141
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189141.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189141.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189141.sdf