CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194487 (107693)

Formula C₄₀H₅₆O₃

MW 584.88

InChIKey ODGGKCNQKSEQNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

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 2

XLogP3 0

XLogP 8.38

logP 9.3757

PSA 60.69

MR 187.917

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.18439

PM7_Total_Energy_ev -6553.2923

PM7_Electronic_Energy_ev -64137.41048

PM7_Dipole_Debye 3.63595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 702.95

PM7_COSMO_Volue_cubic_ang 822.62

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 2.5730797900968785

OPENEYE_Name (1~{S})-4-[(1~{E},3~{Z},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-18-[(1~{R},4~{S})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-7,12,16-trimethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

SMILES C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(CC2(C)C)O)C)CO)C)C)C)C

Canonical_SMILES OC/C(=CC=CC(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)C)C)C)/C=C/C1=C(C)C[C@@H](CC1(C)C)O

InChI 1/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3

InChI_3D 1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,23-21+,29-14+,30-15+,31-17+,34-19-/t35-,36+,37+/m1/s1

AuxInfo 1/0/N:34,33,35,31,32,38,39,36,37,8,7,10,9,14,13,12,16,11,15,17,6,18,5,1,23,24,25,40,21,20,22,3,4,19,26,28,27,2,30,29,43,41,42/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;;w17;s6w15;s11w13;s12w14;w16s17;s4;;;s1s24;s3s18;s23s25;s2s25;s24s27;s3;s4;s20;s21;s22;s29;s29;s30;s30;s19;s26;s28;s40;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;s43;/rC:;-16.945,4.793,0;-.8675,.4975,0;-17.2866,3.8531,0;-15.2222,5.1003,0;-14.882,6.0407,0;-9.0113,4.4487,0;-8.367,3.6839,0;-12.2688,5.6271,0;-5.1095,2.5055,0;-11.6245,4.8623,0;-5.7538,3.2703,0;-9.9958,4.2731,0;-7.3825,3.8595,0;-13.2533,5.4515,0;-4.125,2.6811,0;-2.4963,2.0919,0;-1.852,1.3271,0;-13.8976,6.2162,0;-10.64,5.0379,0;-6.7382,3.0947,0;-3.4807,1.9163,0;-18.2703,3.6732,0;.8675,1.5027,0;-18.5841,5.3888,0;.8675,.4975,0;-.8675,1.5027,0;-18.919,4.4411,0;-17.5938,5.5608,0;0,2.0104,0;-2.3818,-.3797,0;-16.1571,2.5164,0;-10.2999,5.9782,0;-7.0784,2.1543,0;-3.8209,.9759,0;-16.7285,6.0621,0;-18.1915,7.2056,0;-1.1275,3.3488,0;1.1275,3.3488,0;-13.5574,7.1566,0;2.5912,.7997,0;-20.441,5.3049,0;-13.2172,8.097,0;0,-.5,0;-14.9001,4.7179,0;-15.2042,6.4231,0;-8.8412,4.9188,0;-8.5371,3.2137,0;-12.0987,6.0972,0;-5.2796,2.0353,0;-11.7946,4.3921,0;-5.5837,3.7405,0;-10.1658,3.8029,0;-7.2124,4.3297,0;-13.4234,4.9813,0;-3.9549,3.1513,0;-2.3262,2.5621,0;-2.0221,.8569,0;-18.7022,3.4214,0;-18.0968,3.2043,0;1.0404,1.9719,0;1.3597,1.4149,0;-18.5848,5.8888,0;-19.0769,5.4729,0;1.0376,.0273,0;-1.0404,1.9719,0;-19.2384,4.0563,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-16.539,2.1937,0;-15.8344,2.1345,0;-15.7752,2.8391,0;-10.7701,6.1483,0;-9.8297,5.8081,0;-10.1298,6.4484,0;-6.6082,1.9842,0;-7.5486,2.3244,0;-7.2485,1.6842,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-16.4778,5.6294,0;-16.9791,6.4947,0;-16.2958,6.3127,0;-17.7215,7.3764,0;-18.6614,7.0348,0;-18.3622,7.6755,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-14.0276,7.3267,0;-13.0872,6.9865,0;2.9122,.4164,0;-20.8721,5.0517,0;-13.5394,8.4794,0;

Duplicates ChEBI194487

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194487.sdf

Formula	C₄₀H₅₆O₃
MW	584.88
InChIKey	ODGGKCNQKSEQNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
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	2
XLogP3	0
XLogP	8.38
logP	9.3757
PSA	60.69
MR	187.917
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.18439
PM7_Total_Energy_ev	-6553.2923
PM7_Electronic_Energy_ev	-64137.41048
PM7_Dipole_Debye	3.63595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	702.95
PM7_COSMO_Volue_cubic_ang	822.62
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	2.5730797900968785
OPENEYE_Name	(1~{S})-4-[(1~{E},3~{Z},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-18-[(1~{R},4~{S})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-7,12,16-trimethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(CC2(C)C)O)C)CO)C)C)C)C
Canonical_SMILES	OC/C(=CC=CC(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)C)C)C)/C=C/C1=C(C)C[C@@H](CC1(C)C)O
InChI	1/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3
InChI_3D	1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,23-21+,29-14+,30-15+,31-17+,34-19-/t35-,36+,37+/m1/s1
AuxInfo	1/0/N:34,33,35,31,32,38,39,36,37,8,7,10,9,14,13,12,16,11,15,17,6,18,5,1,23,24,25,40,21,20,22,3,4,19,26,28,27,2,30,29,43,41,42/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;;w17;s6w15;s11w13;s12w14;w16s17;s4;;;s1s24;s3s18;s23s25;s2s25;s24s27;s3;s4;s20;s21;s22;s29;s29;s30;s30;s19;s26;s28;s40;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;s43;/rC:;-16.945,4.793,0;-.8675,.4975,0;-17.2866,3.8531,0;-15.2222,5.1003,0;-14.882,6.0407,0;-9.0113,4.4487,0;-8.367,3.6839,0;-12.2688,5.6271,0;-5.1095,2.5055,0;-11.6245,4.8623,0;-5.7538,3.2703,0;-9.9958,4.2731,0;-7.3825,3.8595,0;-13.2533,5.4515,0;-4.125,2.6811,0;-2.4963,2.0919,0;-1.852,1.3271,0;-13.8976,6.2162,0;-10.64,5.0379,0;-6.7382,3.0947,0;-3.4807,1.9163,0;-18.2703,3.6732,0;.8675,1.5027,0;-18.5841,5.3888,0;.8675,.4975,0;-.8675,1.5027,0;-18.919,4.4411,0;-17.5938,5.5608,0;0,2.0104,0;-2.3818,-.3797,0;-16.1571,2.5164,0;-10.2999,5.9782,0;-7.0784,2.1543,0;-3.8209,.9759,0;-16.7285,6.0621,0;-18.1915,7.2056,0;-1.1275,3.3488,0;1.1275,3.3488,0;-13.5574,7.1566,0;2.5912,.7997,0;-20.441,5.3049,0;-13.2172,8.097,0;0,-.5,0;-14.9001,4.7179,0;-15.2042,6.4231,0;-8.8412,4.9188,0;-8.5371,3.2137,0;-12.0987,6.0972,0;-5.2796,2.0353,0;-11.7946,4.3921,0;-5.5837,3.7405,0;-10.1658,3.8029,0;-7.2124,4.3297,0;-13.4234,4.9813,0;-3.9549,3.1513,0;-2.3262,2.5621,0;-2.0221,.8569,0;-18.7022,3.4214,0;-18.0968,3.2043,0;1.0404,1.9719,0;1.3597,1.4149,0;-18.5848,5.8888,0;-19.0769,5.4729,0;1.0376,.0273,0;-1.0404,1.9719,0;-19.2384,4.0563,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-16.539,2.1937,0;-15.8344,2.1345,0;-15.7752,2.8391,0;-10.7701,6.1483,0;-9.8297,5.8081,0;-10.1298,6.4484,0;-6.6082,1.9842,0;-7.5486,2.3244,0;-7.2485,1.6842,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-16.4778,5.6294,0;-16.9791,6.4947,0;-16.2958,6.3127,0;-17.7215,7.3764,0;-18.6614,7.0348,0;-18.3622,7.6755,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-14.0276,7.3267,0;-13.0872,6.9865,0;2.9122,.4164,0;-20.8721,5.0517,0;-13.5394,8.4794,0;
Duplicates	ChEBI194487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194487.sdf