CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189816 (2531943)

Formula C₂₇H₃₆O₄

MW 424.58

InChIKey HTPOORCJLBVELA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.7285

PSA 63.6

MR 124.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.34098

PM7_Total_Energy_ev -4984.31675

PM7_Electronic_Energy_ev -51582.84851

PM7_Dipole_Debye 1.48977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 398.01

PM7_COSMO_Volue_cubic_ang 537.81

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.7189212951734176

OPENEYE_Name [(1~{S},11~{R},12~{S},17~{S},18~{S})-5-hydroxy-1,4,8,12,16,16-hexamethyl-10-oxo-18-tetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,8-tetraenyl] acetate

SMILES c1c2c(cc(c1O)C)C3(CC(C4C(C3C(=O)C=C2C)(CCCC4(C)C)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@]2(C)c3cc(C)c(cc3C(=CC(=O)[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C)C)O

InChI 1/C27H36O4/c1-15-12-21(30)23-26(6)10-8-9-25(4,5)24(26)22(31-17(3)28)14-27(23,7)19-11-16(2)20(29)13-18(15)19/h11-13,22-24,29H,8-10,14H2,1-7H3

InChI_3D 1S/C27H36O4/c1-15-12-21(30)23-26(6)10-8-9-25(4,5)24(26)22(31-17(3)28)14-27(23,7)19-11-16(2)20(29)13-18(15)19/h11-13,22-24,29H,8-10,14H2,1-7H3/t22-,23+,24-,26+,27+/m0/s1

AuxInfo 1/0/N:22,21,23,26,27,25,24,11,13,12,2,7,1,14,8,5,10,3,4,6,9,17,15,16,20,19,18,29,30,28,31/E:(4,5)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3d7;s7;;;s11;s11;;s9;;s14s16;s4s14s15;s12s15s16;s13s16;s5;s8;s10;s18;s19;s20;s20;d9;d10;s6;s10s17;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,0,0;-2.2219,-1.3972,0;-1.4888,-.717,0;-2.1472,-2.3944,0;2.3492,-5.2951,0;-2.7215,-5.2023,0;-2.499,-4.2274,0;-1.9885,-5.8825,0;.3677,-3.3431,0;-1.3209,-2.9577,0;-.8104,-4.6128,0;.1452,-4.318,0;-.3653,-2.6629,0;-1.5434,-3.9326,0;-1.0329,-5.5877,0;2.5,-.866,0;-1.7836,.2386,0;3.348,-5.345,0;-1.0455,-1.9299,0;-.5879,-3.6379,0;.7149,-5.6749,0;-.8153,-7.3241,0;-3.0132,-2.8944,0;1.8067,-6.1352,0;1.5,.866,0;1.893,-4.4053,0;-.25,.433,0;1.25,-2.1651,0;-2.6873,-1.2145,0;-2.9928,-5.6223,0;-3.1823,-5.0081,0;-2.9984,-4.2024,0;-2.5612,-3.7312,0;-1.7604,-6.3274,0;-2.387,-6.1844,0;.639,-2.9231,0;.8284,-3.5373,0;-1.7864,-3.1403,0;-1.2882,-4.7602,0;.2074,-4.8141,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;-2.2614,.0912,0;-1.3058,.386,0;-1.931,.7164,0;3.3231,-5.8444,0;3.3729,-4.8456,0;3.8474,-5.3699,0;-1.412,-2.27,0;-.679,-1.5898,0;-1.3856,-1.5633,0;-.7352,-3.1601,0;-.1101,-3.4905,0;-.4405,-4.1156,0;.7398,-5.1756,0;.69,-6.1743,0;1.2143,-5.6999,0;-.3192,-7.262,0;-1.3114,-7.3863,0;-.7531,-7.8202,0;1.25,1.299,0;

Duplicates CHEMBL5189816

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189816.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189816.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189816.sdf

Formula	C₂₇H₃₆O₄
MW	424.58
InChIKey	HTPOORCJLBVELA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.7285
PSA	63.6
MR	124.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.34098
PM7_Total_Energy_ev	-4984.31675
PM7_Electronic_Energy_ev	-51582.84851
PM7_Dipole_Debye	1.48977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	398.01
PM7_COSMO_Volue_cubic_ang	537.81
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.7189212951734176
OPENEYE_Name	[(1~{S},11~{R},12~{S},17~{S},18~{S})-5-hydroxy-1,4,8,12,16,16-hexamethyl-10-oxo-18-tetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,8-tetraenyl] acetate
SMILES	c1c2c(cc(c1O)C)C3(CC(C4C(C3C(=O)C=C2C)(CCCC4(C)C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@]2(C)c3cc(C)c(cc3C(=CC(=O)[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C)C)O
InChI	1/C27H36O4/c1-15-12-21(30)23-26(6)10-8-9-25(4,5)24(26)22(31-17(3)28)14-27(23,7)19-11-16(2)20(29)13-18(15)19/h11-13,22-24,29H,8-10,14H2,1-7H3
InChI_3D	1S/C27H36O4/c1-15-12-21(30)23-26(6)10-8-9-25(4,5)24(26)22(31-17(3)28)14-27(23,7)19-11-16(2)20(29)13-18(15)19/h11-13,22-24,29H,8-10,14H2,1-7H3/t22-,23+,24-,26+,27+/m0/s1
AuxInfo	1/0/N:22,21,23,26,27,25,24,11,13,12,2,7,1,14,8,5,10,3,4,6,9,17,15,16,20,19,18,29,30,28,31/E:(4,5)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3d7;s7;;;s11;s11;;s9;;s14s16;s4s14s15;s12s15s16;s13s16;s5;s8;s10;s18;s19;s20;s20;d9;d10;s6;s10s17;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,0,0;-2.2219,-1.3972,0;-1.4888,-.717,0;-2.1472,-2.3944,0;2.3492,-5.2951,0;-2.7215,-5.2023,0;-2.499,-4.2274,0;-1.9885,-5.8825,0;.3677,-3.3431,0;-1.3209,-2.9577,0;-.8104,-4.6128,0;.1452,-4.318,0;-.3653,-2.6629,0;-1.5434,-3.9326,0;-1.0329,-5.5877,0;2.5,-.866,0;-1.7836,.2386,0;3.348,-5.345,0;-1.0455,-1.9299,0;-.5879,-3.6379,0;.7149,-5.6749,0;-.8153,-7.3241,0;-3.0132,-2.8944,0;1.8067,-6.1352,0;1.5,.866,0;1.893,-4.4053,0;-.25,.433,0;1.25,-2.1651,0;-2.6873,-1.2145,0;-2.9928,-5.6223,0;-3.1823,-5.0081,0;-2.9984,-4.2024,0;-2.5612,-3.7312,0;-1.7604,-6.3274,0;-2.387,-6.1844,0;.639,-2.9231,0;.8284,-3.5373,0;-1.7864,-3.1403,0;-1.2882,-4.7602,0;.2074,-4.8141,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;-2.2614,.0912,0;-1.3058,.386,0;-1.931,.7164,0;3.3231,-5.8444,0;3.3729,-4.8456,0;3.8474,-5.3699,0;-1.412,-2.27,0;-.679,-1.5898,0;-1.3856,-1.5633,0;-.7352,-3.1601,0;-.1101,-3.4905,0;-.4405,-4.1156,0;.7398,-5.1756,0;.69,-6.1743,0;1.2143,-5.6999,0;-.3192,-7.262,0;-1.3114,-7.3863,0;-.7531,-7.8202,0;1.25,1.299,0;
Duplicates	CHEMBL5189816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189816.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189816.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189816.sdf