CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183532 (98345)

Formula C₂₈H₄₄O₃

MW 428.65

InChIKey VJDIEVNLNBFADS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

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 1

XLogP3 0

XLogP 5.45

logP 6.1589

PSA 57.53

MR 131.248

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.75284

PM7_Total_Energy_ev -4919.95448

PM7_Electronic_Energy_ev -47129.8585

PM7_Dipole_Debye 4.82148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 477.57

PM7_COSMO_Volue_cubic_ang 590.6

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.3171520115634787

OPENEYE_Name (3~{Z},5~{R})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},4~{R})-5-hydroxy-1,4,5-trimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylene-cyclohexanone

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(C)C(C)(C)O)C)CC(CC1=O)O

Canonical_SMILES O[C@H]1CC(=O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)C)C)C)/C1

InChI 1/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-25,29,31H,3,7-10,13-17H2,1-2,4-6H3

InChI_3D 1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-25,29,31H,3,7-10,13-17H2,1-2,4-6H3/b21-11+,22-12-/t18-,19-,23-,24-,25+,28-/m1/s1

AuxInfo 1/0/N:20,21,5,22,23,19,11,10,24,25,7,6,13,12,14,8,9,26,27,1,4,2,17,16,15,3,28,18,30,29,31/E:(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d1;w2;w4s6;s2;s3;s4;s10;;s12;s11;s4s12;s13;s8s9;s14s15s16;s18;;;;;;s24;s16s20s24;s21s25;s22s23s27;d3;s17;s28;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;2.6014,-4.5002,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;1.7314,-5.0035,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;1.6758,6.063,0;-.5581,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.7622,5.6563,0;.3555,6.5699,0;3.4686,-4.9981,0;-.8656,-4.2011,0;1.2691,6.9766,0;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;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;1.4724,6.5198,0;1.8791,5.6062,0;2.1326,6.2663,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;.3054,5.453,0;-1.1874,-4.5838,0;1.3214,7.4738,0;

Duplicates ChEBI183532

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183532.sdf

Formula	C₂₈H₄₄O₃
MW	428.65
InChIKey	VJDIEVNLNBFADS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
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	1
XLogP3	0
XLogP	5.45
logP	6.1589
PSA	57.53
MR	131.248
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.75284
PM7_Total_Energy_ev	-4919.95448
PM7_Electronic_Energy_ev	-47129.8585
PM7_Dipole_Debye	4.82148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	477.57
PM7_COSMO_Volue_cubic_ang	590.6
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.3171520115634787
OPENEYE_Name	(3~{Z},5~{R})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R},4~{R})-5-hydroxy-1,4,5-trimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylene-cyclohexanone
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC(C)C(C)(C)O)C)CC(CC1=O)O
Canonical_SMILES	O[C@H]1CC(=O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)C)C)C)/C1
InChI	1/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-25,29,31H,3,7-10,13-17H2,1-2,4-6H3
InChI_3D	1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-25,29,31H,3,7-10,13-17H2,1-2,4-6H3/b21-11+,22-12-/t18-,19-,23-,24-,25+,28-/m1/s1
AuxInfo	1/0/N:20,21,5,22,23,19,11,10,24,25,7,6,13,12,14,8,9,26,27,1,4,2,17,16,15,3,28,18,30,29,31/E:(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;d1;w2;w4s6;s2;s3;s4;s10;;s12;s11;s4s12;s13;s8s9;s14s15s16;s18;;;;;;s24;s16s20s24;s21s25;s22s23s27;d3;s17;s28;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s30;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;2.6014,-4.5002,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;1.7314,-5.0035,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;1.6758,6.063,0;-.5581,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.7622,5.6563,0;.3555,6.5699,0;3.4686,-4.9981,0;-.8656,-4.2011,0;1.2691,6.9766,0;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;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;1.4724,6.5198,0;1.8791,5.6062,0;2.1326,6.2663,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;.3054,5.453,0;-1.1874,-4.5838,0;1.3214,7.4738,0;
Duplicates	ChEBI183532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183532.sdf