CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181896 (97262)

Formula C₄₀H₅₈O₄

MW 602.9

InChIKey MVDDWUSHVUIKEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 103

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

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 2

XLogP3 0

XLogP 8.11

logP 8.713

PSA 80.92

MR 189.629

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.07553

PM7_Total_Energy_ev -6875.92586

PM7_Electronic_Energy_ev -67850.56501

PM7_Dipole_Debye 5.14887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.021

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 700.76

PM7_COSMO_Volue_cubic_ang 844.46

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.021

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 2.944468431990827

OPENEYE_Name (1~{R},3~{S},6~{E})-6-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-18-[(2~{S},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol

SMILES C1(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(CC(CC2(C)O)O)(C)C)C)C)C)C)C(CC(CC1(C)O)O)(C)C

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

InChI 1/C40H58O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-24,33-34,41-44H,25-28H2,1-10H3

InChI_3D 1S/C40H58O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-24,33-34,41-44H,25-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,35-23+,36-24+/t33-,34-,39-,40+/m0/s1

AuxInfo 1/0/N:33,34,31,32,35,36,37,38,39,40,7,8,9,10,11,12,15,16,13,14,5,6,3,4,21,22,23,24,19,20,17,18,25,26,1,2,27,28,29,30,41,42,43,44/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;;s7;;;w7;w8;w9;w10;s9;s10;w5s13;w6s14;s11w15;s12w16;;;;;s21s23;s22s24;s1s21;s2s22;s1s23;s2s24;s17;s18;s19;s20;s27;s27;s28;s28;s29;s30;s25;s26;s29;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;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;s40;s41;s42;s43;s44;/rC:.8675,1.5129,0;-11.9064,8.1379,0;.8675,2.5129,0;-10.3908,9.0129,0;.0015,3.0129,0;-9.5248,8.5129,0;-3.4626,7.0129,0;-4.3286,7.5129,0;-.8645,5.5129,0;-6.9267,9.0129,0;-2.5966,7.5129,0;-4.3286,8.5129,0;-.8645,4.5129,0;-7.7927,8.5129,0;-1.7306,6.0129,0;-6.0607,8.5129,0;.0015,4.0129,0;-8.6588,9.0129,0;-1.7306,7.0129,0;-5.1947,9.0129,0;;-13.6503,8.1327,0;1.735,0,0;-12.7828,6.6302,0;.8675,-.4975,0;-13.6474,7.1327,0;0,1.0052,0;-12.7798,8.6353,0;1.735,1.0052,0;-11.9123,7.1328,0;.8675,4.5129,0;-8.6588,10.0129,0;-.8645,7.5129,0;-5.1947,10.0129,0;-1.7228,.6979,0;-.3457,1.9435,0;-13.9073,9.9737,0;-12.14,9.4039,0;2.0807,1.9435,0;-10.9268,7.3025,0;1.9911,-1.8392,0;-14.2476,5.4888,0;3.4578,.6979,0;-11.317,5.4871,0;1.3005,2.7629,0;-10.3908,9.5129,0;-.4315,2.7629,0;-9.5248,8.0129,0;-3.4626,6.5129,0;-4.7617,7.2629,0;-.4315,5.7629,0;-6.9267,9.5129,0;-2.5966,8.0129,0;-3.8956,8.7629,0;-1.2976,4.2629,0;-7.7927,8.0129,0;-2.1636,5.7629,0;-6.0607,8.0129,0;-.1701,-.4702,0;-.4925,.0863,0;-14.1426,8.045,0;-13.8218,8.6024,0;2.2275,.0863,0;1.9051,-.4702,0;-12.4618,6.2468,0;-13.105,6.2478,0;.5465,-.8808,0;-14.1399,7.2191,0;.6175,4.9459,0;1.1175,4.0799,0;1.3005,4.7629,0;-8.1588,10.0129,0;-9.1588,10.0129,0;-8.6588,10.5129,0;-1.1145,7.9459,0;-.4315,7.7629,0;-.6145,7.0799,0;-4.6947,10.0129,0;-5.6947,10.0129,0;-5.1947,10.5129,0;-1.635,.2057,0;-2.215,.6101,0;-1.8106,1.1902,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;-14.2897,9.6515,0;-13.5249,10.2958,0;-14.2295,10.3561,0;-12.5243,9.7238,0;-11.7557,9.084,0;-11.8201,9.7882,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;-11.0117,7.7953,0;-10.8419,6.8098,0;-10.4341,7.3874,0;1.8196,-2.3088,0;-14.74,5.4025,0;3.78,1.0803,0;-10.8248,5.3993,0;

Duplicates ChEBI181896

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181896.sdf

Formula	C₄₀H₅₈O₄
MW	602.9
InChIKey	MVDDWUSHVUIKEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	103
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
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	2
XLogP3	0
XLogP	8.11
logP	8.713
PSA	80.92
MR	189.629
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.07553
PM7_Total_Energy_ev	-6875.92586
PM7_Electronic_Energy_ev	-67850.56501
PM7_Dipole_Debye	5.14887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.021
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	700.76
PM7_COSMO_Volue_cubic_ang	844.46
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.021
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	2.944468431990827
OPENEYE_Name	(1~{R},3~{S},6~{E})-6-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-18-[(2~{S},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol
SMILES	C1(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(CC(CC2(C)O)O)(C)C)C)C)C)C)C(CC(CC1(C)O)O)(C)C
Canonical_SMILES	C/C(=CC=CC(=CC=C1/C(C)(C)C[C@@H](C[C@@]1(C)O)O)C)/C=C/C=C/C(=C/C=C/C(=C/C=C/1C(C)(C)C[C@@H](C[C@]1(C)O)O)/C)/C
InChI	1/C40H58O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-24,33-34,41-44H,25-28H2,1-10H3
InChI_3D	1S/C40H58O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-24,33-34,41-44H,25-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,35-23+,36-24+/t33-,34-,39-,40+/m0/s1
AuxInfo	1/0/N:33,34,31,32,35,36,37,38,39,40,7,8,9,10,11,12,15,16,13,14,5,6,3,4,21,22,23,24,19,20,17,18,25,26,1,2,27,28,29,30,41,42,43,44/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;;s7;;;w7;w8;w9;w10;s9;s10;w5s13;w6s14;s11w15;s12w16;;;;;s21s23;s22s24;s1s21;s2s22;s1s23;s2s24;s17;s18;s19;s20;s27;s27;s28;s28;s29;s30;s25;s26;s29;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;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;s40;s41;s42;s43;s44;/rC:.8675,1.5129,0;-11.9064,8.1379,0;.8675,2.5129,0;-10.3908,9.0129,0;.0015,3.0129,0;-9.5248,8.5129,0;-3.4626,7.0129,0;-4.3286,7.5129,0;-.8645,5.5129,0;-6.9267,9.0129,0;-2.5966,7.5129,0;-4.3286,8.5129,0;-.8645,4.5129,0;-7.7927,8.5129,0;-1.7306,6.0129,0;-6.0607,8.5129,0;.0015,4.0129,0;-8.6588,9.0129,0;-1.7306,7.0129,0;-5.1947,9.0129,0;;-13.6503,8.1327,0;1.735,0,0;-12.7828,6.6302,0;.8675,-.4975,0;-13.6474,7.1327,0;0,1.0052,0;-12.7798,8.6353,0;1.735,1.0052,0;-11.9123,7.1328,0;.8675,4.5129,0;-8.6588,10.0129,0;-.8645,7.5129,0;-5.1947,10.0129,0;-1.7228,.6979,0;-.3457,1.9435,0;-13.9073,9.9737,0;-12.14,9.4039,0;2.0807,1.9435,0;-10.9268,7.3025,0;1.9911,-1.8392,0;-14.2476,5.4888,0;3.4578,.6979,0;-11.317,5.4871,0;1.3005,2.7629,0;-10.3908,9.5129,0;-.4315,2.7629,0;-9.5248,8.0129,0;-3.4626,6.5129,0;-4.7617,7.2629,0;-.4315,5.7629,0;-6.9267,9.5129,0;-2.5966,8.0129,0;-3.8956,8.7629,0;-1.2976,4.2629,0;-7.7927,8.0129,0;-2.1636,5.7629,0;-6.0607,8.0129,0;-.1701,-.4702,0;-.4925,.0863,0;-14.1426,8.045,0;-13.8218,8.6024,0;2.2275,.0863,0;1.9051,-.4702,0;-12.4618,6.2468,0;-13.105,6.2478,0;.5465,-.8808,0;-14.1399,7.2191,0;.6175,4.9459,0;1.1175,4.0799,0;1.3005,4.7629,0;-8.1588,10.0129,0;-9.1588,10.0129,0;-8.6588,10.5129,0;-1.1145,7.9459,0;-.4315,7.7629,0;-.6145,7.0799,0;-4.6947,10.0129,0;-5.6947,10.0129,0;-5.1947,10.5129,0;-1.635,.2057,0;-2.215,.6101,0;-1.8106,1.1902,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;-14.2897,9.6515,0;-13.5249,10.2958,0;-14.2295,10.3561,0;-12.5243,9.7238,0;-11.7557,9.084,0;-11.8201,9.7882,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;-11.0117,7.7953,0;-10.8419,6.8098,0;-10.4341,7.3874,0;1.8196,-2.3088,0;-14.74,5.4025,0;3.78,1.0803,0;-10.8248,5.3993,0;
Duplicates	ChEBI181896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181896.sdf