CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191272 (105110)

Formula C₃₀H₄₄O₄

MW 468.68

InChIKey NJUJRWBCZZOGPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.8466

PSA 80.92

MR 140.673

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.48429

PM7_Total_Energy_ev -5459.07074

PM7_Electronic_Energy_ev -52194.42664

PM7_Dipole_Debye 1.3532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 532.39

PM7_COSMO_Volue_cubic_ang 634.76

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.425843778062861

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

SMILES C(#CCO)C1=CC(=CC=C2C(=C)C(CC(C2)O)O)C3CCC(C3(C1)C)C(C)CCCC(C)(C)O

Canonical_SMILES OCC#CC1=C/C(=CC=C/2C[C@@H](O)C[C@@H](C2=C)O)/[C@H]2[C@@](C1)(C)[C@H](CC2)[C@@H](CCCC(O)(C)C)C

InChI 1/C30H44O4/c1-20(8-6-14-29(3,4)34)26-12-13-27-24(16-22(9-7-15-31)19-30(26,27)5)11-10-23-17-25(32)18-28(33)21(23)2/h10-11,16,20,25-28,31-34H,2,6,8,12-15,17-19H2,1,3-5H3

InChI_3D 1S/C30H44O4/c1-20(8-6-14-29(3,4)34)26-12-13-27-24(16-22(9-7-15-31)19-30(26,27)5)11-10-23-17-25(32)18-28(33)21(23)2/h10-11,16,20,25-28,31-34H,2,6,8,12-15,17-19H2,1,3-5H3/b23-10-,24-11+/t20-,25-,26-,27+,28+,30-/m1/s1

AuxInfo 1/0/N:22,8,23,24,21,26,2,27,1,10,9,14,13,28,25,3,12,15,11,29,6,4,7,5,19,18,16,17,30,20,33,32,31,34/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;s3;;s6;d6;w5;w7s9;s4;s7;;s13;;s5s13;s6s15;s14;s12s15;s11s16s18;s20;;;;s2;;s26;s26;s18s22s27;s23s24s28;s17;s19;s25;s30;s3;s8;s8;s9;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;s34;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;0,1.0058,0;.868,-.4979,0;-.865,-3.4982,0;.0006,-2.9974,0;-1.7301,-2.9965,0;.8674,-1.4979,0;.0011,-1.9974,0;.868,1.5137,0;.8701,-3.5018,0;2.6938,-.3126,0;3.2858,.5022,0;-.0004,-5.0026,0;1.736,-.0013,0;-.87,-4.4982,0;2.6938,1.3168,0;.874,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;-2.6024,2.4982,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-1.4734,-6.1409,0;2.5974,-4.2031,0;-3.4699,2.9957,0;-.558,6.1632,0;-.4327,-.2506,0;-1.7291,-2.4965,0;-2.1636,-3.2456,0;1.3003,-1.7481,0;-.4317,-1.7472,0;.5459,1.8961,0;1.1901,1.8961,0;1.0411,-3.0319,0;1.3626,-3.5876,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.3187,-5.3875,0;-.3234,-5.3843,0;1.3035,.2496,0;-1.362,-4.4094,0;3.1268,1.5668,0;1.0431,-4.9774,0;2.8389,.8224,0;2.9494,.124,0;2.251,.0135,0;3.0991,2.8654,0;2.6924,3.779,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2544,7.9403,0;-2.8512,2.0645,0;-2.3537,2.932,0;1.6256,4.9461,0;.7121,4.5394,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;-1.9661,-6.2262,0;2.9188,-4.5861,0;-3.9022,2.7444,0;-.9625,6.4572,0;

Duplicates ChEBI191272

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191272.sdf

Formula	C₃₀H₄₄O₄
MW	468.68
InChIKey	NJUJRWBCZZOGPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.8466
PSA	80.92
MR	140.673
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.48429
PM7_Total_Energy_ev	-5459.07074
PM7_Electronic_Energy_ev	-52194.42664
PM7_Dipole_Debye	1.3532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	532.39
PM7_COSMO_Volue_cubic_ang	634.76
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.425843778062861
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{R},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-6-(3-hydroxyprop-1-ynyl)-7~{a}-methyl-2,3,3~{a},7-tetrahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C(#CCO)C1=CC(=CC=C2C(=C)C(CC(C2)O)O)C3CCC(C3(C1)C)C(C)CCCC(C)(C)O
Canonical_SMILES	OCC#CC1=C/C(=CC=C/2C[C@@H](O)C[C@@H](C2=C)O)/[C@H]2[C@@](C1)(C)[C@H](CC2)[C@@H](CCCC(O)(C)C)C
InChI	1/C30H44O4/c1-20(8-6-14-29(3,4)34)26-12-13-27-24(16-22(9-7-15-31)19-30(26,27)5)11-10-23-17-25(32)18-28(33)21(23)2/h10-11,16,20,25-28,31-34H,2,6,8,12-15,17-19H2,1,3-5H3
InChI_3D	1S/C30H44O4/c1-20(8-6-14-29(3,4)34)26-12-13-27-24(16-22(9-7-15-31)19-30(26,27)5)11-10-23-17-25(32)18-28(33)21(23)2/h10-11,16,20,25-28,31-34H,2,6,8,12-15,17-19H2,1,3-5H3/b23-10-,24-11+/t20-,25-,26-,27+,28+,30-/m1/s1
AuxInfo	1/0/N:22,8,23,24,21,26,2,27,1,10,9,14,13,28,25,3,12,15,11,29,6,4,7,5,19,18,16,17,30,20,33,32,31,34/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;s3;;s6;d6;w5;w7s9;s4;s7;;s13;;s5s13;s6s15;s14;s12s15;s11s16s18;s20;;;;s2;;s26;s26;s18s22s27;s23s24s28;s17;s19;s25;s30;s3;s8;s8;s9;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;s34;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;0,1.0058,0;.868,-.4979,0;-.865,-3.4982,0;.0006,-2.9974,0;-1.7301,-2.9965,0;.8674,-1.4979,0;.0011,-1.9974,0;.868,1.5137,0;.8701,-3.5018,0;2.6938,-.3126,0;3.2858,.5022,0;-.0004,-5.0026,0;1.736,-.0013,0;-.87,-4.4982,0;2.6938,1.3168,0;.874,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;-2.6024,2.4982,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-1.4734,-6.1409,0;2.5974,-4.2031,0;-3.4699,2.9957,0;-.558,6.1632,0;-.4327,-.2506,0;-1.7291,-2.4965,0;-2.1636,-3.2456,0;1.3003,-1.7481,0;-.4317,-1.7472,0;.5459,1.8961,0;1.1901,1.8961,0;1.0411,-3.0319,0;1.3626,-3.5876,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.3187,-5.3875,0;-.3234,-5.3843,0;1.3035,.2496,0;-1.362,-4.4094,0;3.1268,1.5668,0;1.0431,-4.9774,0;2.8389,.8224,0;2.9494,.124,0;2.251,.0135,0;3.0991,2.8654,0;2.6924,3.779,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2544,7.9403,0;-2.8512,2.0645,0;-2.3537,2.932,0;1.6256,4.9461,0;.7121,4.5394,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;-1.9661,-6.2262,0;2.9188,-4.5861,0;-3.9022,2.7444,0;-.9625,6.4572,0;
Duplicates	ChEBI191272
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191272.sdf