CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196566 (2539368)

Formula C₂₆H₄₀O₃

MW 400.6

InChIKey NXDAOKARTQMVHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

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 4.69

logP 5.0685

PSA 57.53

MR 119.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.28154

PM7_Total_Energy_ev -4619.68779

PM7_Electronic_Energy_ev -47362.56175

PM7_Dipole_Debye 3.68648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev 0.028

PM7_COSMO_Area_square_ang 404.95

PM7_COSMO_Volue_cubic_ang 533.13

PM7_Electron_Affinity_ev -0.028

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 9.734

PM7_Global_Hardness_ev 4.867

PM7_Global_Softness_ev 0.20546537908362442

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.21675

PM7_Electrophilicity_ev 2.4055805424286008

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

SMILES C1(=CC2CCCC2)C(=O)C3C4(C1)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/C1CCCC1)/C3

InChI 1/C26H40O3/c1-6-24(4)15-20(27)25(5)16(2)11-12-26(17(3)23(24)29)14-19(21(28)22(25)26)13-18-9-7-8-10-18/h6,13,16-18,20,22-23,27,29H,1,7-12,14-15H2,2-5H3

InChI_3D 1S/C26H40O3/c1-6-24(4)15-20(27)25(5)16(2)11-12-26(17(3)23(24)29)14-19(21(28)22(25)26)13-18-9-7-8-10-18/h6,13,16-18,20,22-23,27,29H,1,7-12,14-15H2,2-5H3/b19-13+/t16-,17+,20-,22+,23+,24-,25+,26+/m1/s1

AuxInfo 1/0/N:3,23,24,25,26,5,7,8,9,10,11,12,4,6,13,16,17,15,1,18,2,14,19,20,22,21,28,27,29/E:(7,8)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;d3;s1;;s7;s7;s8;;s11;;s2;s4s9s10;s11;;s13;s17;s5s13s19;s6s12s14s17;s14s16s18;s16;s17;s20;s22;d2;s18;s19;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;/rC: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;6.2756,4.2911,0;5.5362,4.9668,0;5.8635,3.3784,0;4.6636,4.4694,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;4.8698,3.4907,0;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;-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;6.5721,4.6936,0;6.7071,4.0385,0;5.2448,5.3731,0;5.91,5.2988,0;6.3381,3.221,0;5.7562,2.89,0;4.1876,4.3163,0;4.4621,4.927,0;.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;4.3724,3.4403,0;.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 CHEMBL5196566

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196566.sdf

Formula	C₂₆H₄₀O₃
MW	400.6
InChIKey	NXDAOKARTQMVHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
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	4.69
logP	5.0685
PSA	57.53
MR	119.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.28154
PM7_Total_Energy_ev	-4619.68779
PM7_Electronic_Energy_ev	-47362.56175
PM7_Dipole_Debye	3.68648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	0.028
PM7_COSMO_Area_square_ang	404.95
PM7_COSMO_Volue_cubic_ang	533.13
PM7_Electron_Affinity_ev	-0.028
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	9.734
PM7_Global_Hardness_ev	4.867
PM7_Global_Softness_ev	0.20546537908362442
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.21675
PM7_Electrophilicity_ev	2.4055805424286008
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-(cyclopentylmethylene)-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	C1(=CC2CCCC2)C(=O)C3C4(C1)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/C1CCCC1)/C3
InChI	1/C26H40O3/c1-6-24(4)15-20(27)25(5)16(2)11-12-26(17(3)23(24)29)14-19(21(28)22(25)26)13-18-9-7-8-10-18/h6,13,16-18,20,22-23,27,29H,1,7-12,14-15H2,2-5H3
InChI_3D	1S/C26H40O3/c1-6-24(4)15-20(27)25(5)16(2)11-12-26(17(3)23(24)29)14-19(21(28)22(25)26)13-18-9-7-8-10-18/h6,13,16-18,20,22-23,27,29H,1,7-12,14-15H2,2-5H3/b19-13+/t16-,17+,20-,22+,23+,24-,25+,26+/m1/s1
AuxInfo	1/0/N:3,23,24,25,26,5,7,8,9,10,11,12,4,6,13,16,17,15,1,18,2,14,19,20,22,21,28,27,29/E:(7,8)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;d3;s1;;s7;s7;s8;;s11;;s2;s4s9s10;s11;;s13;s17;s5s13s19;s6s12s14s17;s14s16s18;s16;s17;s20;s22;d2;s18;s19;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;/rC: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;6.2756,4.2911,0;5.5362,4.9668,0;5.8635,3.3784,0;4.6636,4.4694,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;4.8698,3.4907,0;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;-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;6.5721,4.6936,0;6.7071,4.0385,0;5.2448,5.3731,0;5.91,5.2988,0;6.3381,3.221,0;5.7562,2.89,0;4.1876,4.3163,0;4.4621,4.927,0;.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;4.3724,3.4403,0;.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	CHEMBL5196566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196566.sdf