CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193783 (2536328)

Formula C₂₇H₃₆O₃

MW 408.58

InChIKey MTHJXNUHXPVSCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 69

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 4.86

logP 5.0355

PSA 57.53

MR 122.794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.96864

PM7_Total_Energy_ev -4687.82913

PM7_Electronic_Energy_ev -47515.59597

PM7_Dipole_Debye 3.96494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 404.12

PM7_COSMO_Volue_cubic_ang 531.85

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 2.7280318281938327

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

SMILES c1ccc(cc1)C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)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/c1ccccc1)/C3

InChI 1/C27H36O3/c1-6-25(4)16-21(28)26(5)17(2)12-13-27(18(3)24(25)30)15-20(22(29)23(26)27)14-19-10-8-7-9-11-19/h6-11,14,17-18,21,23-24,28,30H,1,12-13,15-16H2,2-5H3

InChI_3D 1S/C27H36O3/c1-6-25(4)16-21(28)26(5)17(2)12-13-27(18(3)24(25)30)15-20(22(29)23(26)27)14-19-10-8-7-9-11-19/h6-11,14,17-18,21,23-24,28,30H,1,12-13,15-16H2,2-5H3/b20-14+/t17-,18+,21-,23+,24+,25-,26+,27+/m1/s1

AuxInfo 1/0/N:9,24,25,26,27,11,1,2,3,4,5,13,14,10,12,15,17,18,6,7,19,8,16,20,21,23,22,29,28,30/E:(8,9)(10,11)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6w7;d9;s7;;s13;;s8;s13;;s15;s18;s11s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;d8;s19;s20;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;/rC:4.8815,5.501,0;4.0111,5.0085,0;5.7461,4.9985,0;4.0053,4.0034,0;5.7403,3.9933,0;4.8698,3.4907,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-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;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;4.8844,6.001,0;3.5799,5.2617,0;6.1802,5.2466,0;3.5701,3.7572,0;6.1726,3.7421,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-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;-.2192,-2.7612,0;-1.4669,1.7199,0;

Duplicates CHEMBL5193783

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193783.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193783.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193783.sdf

Formula	C₂₇H₃₆O₃
MW	408.58
InChIKey	MTHJXNUHXPVSCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	69
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	4.86
logP	5.0355
PSA	57.53
MR	122.794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.96864
PM7_Total_Energy_ev	-4687.82913
PM7_Electronic_Energy_ev	-47515.59597
PM7_Dipole_Debye	3.96494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	404.12
PM7_COSMO_Volue_cubic_ang	531.85
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	2.7280318281938327
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-benzylidene-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	c1ccc(cc1)C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)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/c1ccccc1)/C3
InChI	1/C27H36O3/c1-6-25(4)16-21(28)26(5)17(2)12-13-27(18(3)24(25)30)15-20(22(29)23(26)27)14-19-10-8-7-9-11-19/h6-11,14,17-18,21,23-24,28,30H,1,12-13,15-16H2,2-5H3
InChI_3D	1S/C27H36O3/c1-6-25(4)16-21(28)26(5)17(2)12-13-27(18(3)24(25)30)15-20(22(29)23(26)27)14-19-10-8-7-9-11-19/h6-11,14,17-18,21,23-24,28,30H,1,12-13,15-16H2,2-5H3/b20-14+/t17-,18+,21-,23+,24+,25-,26+,27+/m1/s1
AuxInfo	1/0/N:9,24,25,26,27,11,1,2,3,4,5,13,14,10,12,15,17,18,6,7,19,8,16,20,21,23,22,29,28,30/E:(8,9)(10,11)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6w7;d9;s7;;s13;;s8;s13;;s15;s18;s11s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;d8;s19;s20;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;/rC:4.8815,5.501,0;4.0111,5.0085,0;5.7461,4.9985,0;4.0053,4.0034,0;5.7403,3.9933,0;4.8698,3.4907,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-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;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;4.8844,6.001,0;3.5799,5.2617,0;6.1802,5.2466,0;3.5701,3.7572,0;6.1726,3.7421,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-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;-.2192,-2.7612,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5193783
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193783.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193783.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193783.sdf