CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183559 (98369)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey DRYSPLCGYOPFPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 6.651

PSA 60.69

MR 141.349

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.52403

PM7_Total_Energy_ev -5219.26462

PM7_Electronic_Energy_ev -52949.47847

PM7_Dipole_Debye 1.99229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 498.61

PM7_COSMO_Volue_cubic_ang 638.1

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.1095

PM7_Electronigativity_ev 4.1095

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 1.9699043800303278

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},1~{R})-6-ethyl-6-hydroxy-1-methyl-oct-4-enyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

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

Canonical_SMILES CCC(/C=C/CC[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)(CC)O

InChI 1/C30H48O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h9,13-14,18,21,25-28,31-33H,4,6-8,10-12,15-17,19-20H2,1-3,5H3

InChI_3D 1S/C30H48O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h9,13-14,18,21,25-28,31-33H,4,6-8,10-12,15-17,19-20H2,1-3,5H3/b18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

AuxInfo 1/0/N:22,23,24,4,21,26,27,25,7,11,28,10,6,5,13,12,14,8,9,15,29,1,3,2,19,18,17,16,20,30,32,31,33/E:(1,2)(6,7)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;s7;s22;s23;s25;s18s24s28;s8s26s27;s16;s19;s30;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;/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;.7622,5.6563,0;-.2323,5.7609,0;.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;1.1882,7.4878,0;-2.4661,5.8612,0;2.8957,3.3222,0;1.1688,4.7427,0;.2746,7.0812,0;-1.5526,6.2679,0;1.5755,3.8291,0;1.9822,2.9156,0;-.639,6.6745,0;3.203,-6.1435,0;-.8656,-4.2011,0;-1.0456,7.5881,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;1.0561,6.0608,0;-.5263,5.3564,0;.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;1.3915,7.031,0;.9849,7.9446,0;1.645,7.6912,0;-2.6695,6.318,0;-2.2628,5.4044,0;-2.9229,5.6579,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;.7121,4.5394,0;1.6256,4.9461,0;.0713,7.538,0;.4779,6.6244,0;-1.3492,5.8111,0;-1.7559,6.7246,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.7517,7.9926,0;

Duplicates ChEBI183559

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183559.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	DRYSPLCGYOPFPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	6.651
PSA	60.69
MR	141.349
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.52403
PM7_Total_Energy_ev	-5219.26462
PM7_Electronic_Energy_ev	-52949.47847
PM7_Dipole_Debye	1.99229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	498.61
PM7_COSMO_Volue_cubic_ang	638.1
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.1095
PM7_Electronigativity_ev	4.1095
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	1.9699043800303278
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},1~{R})-6-ethyl-6-hydroxy-1-methyl-oct-4-enyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC=CC(CC)(CC)O)C)CC(CC1O)O
Canonical_SMILES	CCC(/C=C/CC[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)(CC)O
InChI	1/C30H48O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h9,13-14,18,21,25-28,31-33H,4,6-8,10-12,15-17,19-20H2,1-3,5H3
InChI_3D	1S/C30H48O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h9,13-14,18,21,25-28,31-33H,4,6-8,10-12,15-17,19-20H2,1-3,5H3/b18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
AuxInfo	1/0/N:22,23,24,4,21,26,27,25,7,11,28,10,6,5,13,12,14,8,9,15,29,1,3,2,19,18,17,16,20,30,32,31,33/E:(1,2)(6,7)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;s7;s22;s23;s25;s18s24s28;s8s26s27;s16;s19;s30;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;/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;.7622,5.6563,0;-.2323,5.7609,0;.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;1.1882,7.4878,0;-2.4661,5.8612,0;2.8957,3.3222,0;1.1688,4.7427,0;.2746,7.0812,0;-1.5526,6.2679,0;1.5755,3.8291,0;1.9822,2.9156,0;-.639,6.6745,0;3.203,-6.1435,0;-.8656,-4.2011,0;-1.0456,7.5881,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;1.0561,6.0608,0;-.5263,5.3564,0;.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;1.3915,7.031,0;.9849,7.9446,0;1.645,7.6912,0;-2.6695,6.318,0;-2.2628,5.4044,0;-2.9229,5.6579,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;.7121,4.5394,0;1.6256,4.9461,0;.0713,7.538,0;.4779,6.6244,0;-1.3492,5.8111,0;-1.7559,6.7246,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.7517,7.9926,0;
Duplicates	ChEBI183559
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183559.sdf