CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183540 (98354)

Formula C₃₀H₄₄O₃

MW 452.68

InChIKey AHKACQBAPDEQTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

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 5.04

logP 6.3471

PSA 60.69

MR 140.401

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.89837

PM7_Total_Energy_ev -5163.94183

PM7_Electronic_Energy_ev -49903.78217

PM7_Dipole_Debye 2.85477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 507.82

PM7_COSMO_Volue_cubic_ang 620.74

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.2245

PM7_Electronigativity_ev 4.2245

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.0968629127012104

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

SMILES C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C=CC=CC(CC)(CC)O)C

Canonical_SMILES CCC(/C=C/C=C/[C@@H](C1=CC[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/C30H44O3/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/h8-9,11,13-15,18,21,25,27-28,31-33H,4,6-7,10,12,16-17,19-20H2,1-3,5H3

InChI_3D 1S/C30H44O3/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/h8-9,11,13-15,18,21,25,27-28,31-33H,4,6-7,10,12,16-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25+,27-,28-,29+/m0/s1

AuxInfo 1/0/N:24,25,26,6,23,27,28,9,10,16,11,15,8,7,1,13,17,12,14,18,29,3,5,4,21,2,20,19,22,30,32,31,33/E:(1,2)(6,7)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;s9;w9;w10;s1;s4;s5;s15;s16;;s3s18;s5s13;s14s18;s2s17s20;s22;;;;s24;s25;s2s11s26;s12s27s28;s19;s21;s30;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;/rC:3.2858,.5022,0;2.6938,1.3168,0;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;2.0757,4.2683,0;1.1247,4.5774,0;2.2836,3.2902,0;.9168,5.5555,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;.5838,7.7667,0;-1.9363,6.4827,0;4.1857,2.6721,0;.2748,6.8156,0;-.9853,6.1736,0;3.2346,2.9811,0;-.0343,5.8646,0;3.203,-6.1435,0;-.8656,-4.2011,0;-.3433,4.9135,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.4473,4.6029,0;.7531,4.2428,0;1.912,2.9556,0;1.2884,5.8901,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.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;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.0594,7.6122,0;.1083,7.9212,0;.7384,8.2422,0;-2.0909,6.0072,0;-1.7818,6.9582,0;-2.4119,6.6372,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;-.2007,6.9702,0;.7503,6.6611,0;-.8308,6.6492,0;-1.1398,5.6981,0;3.3892,3.4567,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.8324,4.8096,0;

Duplicates ChEBI183540;ChEBI183542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183540.sdf

Formula	C₃₀H₄₄O₃
MW	452.68
InChIKey	AHKACQBAPDEQTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
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	5.04
logP	6.3471
PSA	60.69
MR	140.401
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.89837
PM7_Total_Energy_ev	-5163.94183
PM7_Electronic_Energy_ev	-49903.78217
PM7_Dipole_Debye	2.85477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	507.82
PM7_COSMO_Volue_cubic_ang	620.74
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.2245
PM7_Electronigativity_ev	4.2245
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.0968629127012104
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{S},2~{E},4~{E})-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C=CC=CC(CC)(CC)O)C
Canonical_SMILES	CCC(/C=C/C=C/[C@@H](C1=CC[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/C30H44O3/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/h8-9,11,13-15,18,21,25,27-28,31-33H,4,6-7,10,12,16-17,19-20H2,1-3,5H3
InChI_3D	1S/C30H44O3/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/h8-9,11,13-15,18,21,25,27-28,31-33H,4,6-7,10,12,16-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25+,27-,28-,29+/m0/s1
AuxInfo	1/0/N:24,25,26,6,23,27,28,9,10,16,11,15,8,7,1,13,17,12,14,18,29,3,5,4,21,2,20,19,22,30,32,31,33/E:(1,2)(6,7)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;;s9;w9;w10;s1;s4;s5;s15;s16;;s3s18;s5s13;s14s18;s2s17s20;s22;;;;s24;s25;s2s11s26;s12s27s28;s19;s21;s30;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;/rC:3.2858,.5022,0;2.6938,1.3168,0;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;2.0757,4.2683,0;1.1247,4.5774,0;2.2836,3.2902,0;.9168,5.5555,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;.5838,7.7667,0;-1.9363,6.4827,0;4.1857,2.6721,0;.2748,6.8156,0;-.9853,6.1736,0;3.2346,2.9811,0;-.0343,5.8646,0;3.203,-6.1435,0;-.8656,-4.2011,0;-.3433,4.9135,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.4473,4.6029,0;.7531,4.2428,0;1.912,2.9556,0;1.2884,5.8901,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.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;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.0594,7.6122,0;.1083,7.9212,0;.7384,8.2422,0;-2.0909,6.0072,0;-1.7818,6.9582,0;-2.4119,6.6372,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;-.2007,6.9702,0;.7503,6.6611,0;-.8308,6.6492,0;-1.1398,5.6981,0;3.3892,3.4567,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.8324,4.8096,0;
Duplicates	ChEBI183540;ChEBI183542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183540.sdf