CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193205 (106579)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey DOIZGAFWGREMOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.83

logP 5.7047

PSA 60.69

MR 127.402

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.56112

PM7_Total_Energy_ev -4797.37774

PM7_Electronic_Energy_ev -46381.12237

PM7_Dipole_Debye 3.30974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev 0.55

PM7_COSMO_Area_square_ang 456.68

PM7_COSMO_Volue_cubic_ang 582.92

PM7_Electron_Affinity_ev -0.55

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.0905

PM7_Electronigativity_ev 4.0905

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 1.8028434705311926

OPENEYE_Name (1~{S},3~{R})-5-[(~{Z})-2-[(1~{R},3~{a}~{R},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-1,2,3,3~{a},6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-4-ene-1,3-diol

SMILES C1=C(C2CCC(C2(CC1)C)C(C)CCCC(C)(C)O)C=CC3=C(C(CC(C3)O)O)C

Canonical_SMILES O[C@@H]1C[C@@H](O)C(=C(C1)/C=CC1=CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C

InChI 1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3

InChI_3D 1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,25-,27-/m1/s1

AuxInfo 1/0/N:20,18,21,22,19,23,7,24,1,5,6,11,10,25,9,8,12,26,4,2,3,16,15,13,14,27,17,29,28,30/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3w5;s1;s3;s7;;s10;;s2s10;s4s12;s11;s8s12;s9s13s15;s4;s17;;;;;s23;s23;s15s20s24;s21s22s25;s14;s16;s27;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:;.868,-.4979,0;.0001,-3.7474,0;.8652,-4.2492,0;.8674,-1.4979,0;.0011,-1.9974,0;0,1.0058,0;-.8699,-4.2508,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;-.0011,-5.7526,0;1.736,-.0013,0;.869,-5.2492,0;2.6938,1.3168,0;-.875,-5.2559,0;1.736,1.0058,0;1.7308,-3.7484,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;1.4706,-6.8925,0;-2.5981,-4.9502,0;-.558,6.1632,0;-.4327,-.2506,0;1.3003,-1.7481,0;-.4317,-1.7472,0;-.4922,.918,0;-.1728,1.475,0;-1.0404,-3.7808,0;-1.3626,-4.3361,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;-.3207,-6.1371,0;.3214,-6.1347,0;1.3035,.2496,0;1.3611,-5.161,0;3.1268,1.5668,0;-1.0446,-5.7262,0;1.9812,-4.1812,0;1.4804,-3.3156,0;2.1636,-3.498,0;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;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;1.9631,-6.9785,0;-2.9199,-5.3328,0;-.9625,6.4572,0;

Duplicates ChEBI193205

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193205.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	DOIZGAFWGREMOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.83
logP	5.7047
PSA	60.69
MR	127.402
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.56112
PM7_Total_Energy_ev	-4797.37774
PM7_Electronic_Energy_ev	-46381.12237
PM7_Dipole_Debye	3.30974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	0.55
PM7_COSMO_Area_square_ang	456.68
PM7_COSMO_Volue_cubic_ang	582.92
PM7_Electron_Affinity_ev	-0.55
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.0905
PM7_Electronigativity_ev	4.0905
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	1.8028434705311926
OPENEYE_Name	(1~{S},3~{R})-5-[(~{Z})-2-[(1~{R},3~{a}~{R},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-1,2,3,3~{a},6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-4-ene-1,3-diol
SMILES	C1=C(C2CCC(C2(CC1)C)C(C)CCCC(C)(C)O)C=CC3=C(C(CC(C3)O)O)C
Canonical_SMILES	O[C@@H]1C[C@@H](O)C(=C(C1)/C=CC1=CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C
InChI	1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3
InChI_3D	1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,25-,27-/m1/s1
AuxInfo	1/0/N:20,18,21,22,19,23,7,24,1,5,6,11,10,25,9,8,12,26,4,2,3,16,15,13,14,27,17,29,28,30/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3w5;s1;s3;s7;;s10;;s2s10;s4s12;s11;s8s12;s9s13s15;s4;s17;;;;;s23;s23;s15s20s24;s21s22s25;s14;s16;s27;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:;.868,-.4979,0;.0001,-3.7474,0;.8652,-4.2492,0;.8674,-1.4979,0;.0011,-1.9974,0;0,1.0058,0;-.8699,-4.2508,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;-.0011,-5.7526,0;1.736,-.0013,0;.869,-5.2492,0;2.6938,1.3168,0;-.875,-5.2559,0;1.736,1.0058,0;1.7308,-3.7484,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;1.4706,-6.8925,0;-2.5981,-4.9502,0;-.558,6.1632,0;-.4327,-.2506,0;1.3003,-1.7481,0;-.4317,-1.7472,0;-.4922,.918,0;-.1728,1.475,0;-1.0404,-3.7808,0;-1.3626,-4.3361,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;-.3207,-6.1371,0;.3214,-6.1347,0;1.3035,.2496,0;1.3611,-5.161,0;3.1268,1.5668,0;-1.0446,-5.7262,0;1.9812,-4.1812,0;1.4804,-3.3156,0;2.1636,-3.498,0;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;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;1.9631,-6.9785,0;-2.9199,-5.3328,0;-.9625,6.4572,0;
Duplicates	ChEBI193205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193205.sdf