CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178593 (94712)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey QBJVXMITWJPQNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.8837

PSA 77.76

MR 127.602

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.16096

PM7_Total_Energy_ev -5065.53668

PM7_Electronic_Energy_ev -47891.07691

PM7_Dipole_Debye 4.977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 467.47

PM7_COSMO_Volue_cubic_ang 578.93

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.120078751164958

OPENEYE_Name (6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-hydroxy-2-methyl-heptan-4-one

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CC(=O)CC(C)(C)O)C)CC(CC1O)O

Canonical_SMILES O=C(CC(O)(C)C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C

InChI 1/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3

InChI_3D 1S/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,23-,24+,25+,27-/m1/s1

AuxInfo 1/0/N:21,4,22,23,20,10,9,6,5,12,11,13,24,8,14,25,26,1,3,2,18,7,17,16,15,27,19,30,28,29,31/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s2;s3;s9;;s11;s10;;s1s14;s3s11;s12;s8s14;s13s16s17;s19;;;;s7;s7;s17s21s24;s22s23s25;d7;s15;s18;s27;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.1688,4.7427,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.5356,6.9485,0;2.9324,7.1696,0;1.5755,3.8291,0;1.7567,5.5517,0;1.9822,2.9156,0;2.3446,6.3607,0;.1743,4.8473,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.1535,5.7728,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.2417,6.544,0;1.8295,7.353,0;1.1311,7.2424,0;2.5279,7.4636,0;3.3369,6.8757,0;3.2263,7.5741,0;2.0323,4.0325,0;1.1187,3.6258,0;1.3522,5.8456,0;2.1612,5.2578,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;3.6103,5.9761,0;

Duplicates ChEBI178593

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178593.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	QBJVXMITWJPQNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.8837
PSA	77.76
MR	127.602
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.16096
PM7_Total_Energy_ev	-5065.53668
PM7_Electronic_Energy_ev	-47891.07691
PM7_Dipole_Debye	4.977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	467.47
PM7_COSMO_Volue_cubic_ang	578.93
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.120078751164958
OPENEYE_Name	(6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-hydroxy-2-methyl-heptan-4-one
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CC(=O)CC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O=C(CC(O)(C)C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C
InChI	1/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3
InChI_3D	1S/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,23-,24+,25+,27-/m1/s1
AuxInfo	1/0/N:21,4,22,23,20,10,9,6,5,12,11,13,24,8,14,25,26,1,3,2,18,7,17,16,15,27,19,30,28,29,31/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s2;s3;s9;;s11;s10;;s1s14;s3s11;s12;s8s14;s13s16s17;s19;;;;s7;s7;s17s21s24;s22s23s25;d7;s15;s18;s27;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.1688,4.7427,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.5356,6.9485,0;2.9324,7.1696,0;1.5755,3.8291,0;1.7567,5.5517,0;1.9822,2.9156,0;2.3446,6.3607,0;.1743,4.8473,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.1535,5.7728,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.2417,6.544,0;1.8295,7.353,0;1.1311,7.2424,0;2.5279,7.4636,0;3.3369,6.8757,0;3.2263,7.5741,0;2.0323,4.0325,0;1.1187,3.6258,0;1.3522,5.8456,0;2.1612,5.2578,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;3.6103,5.9761,0;
Duplicates	ChEBI178593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178593.sdf