CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191285 (105122)

Formula C₄₀H₅₂O₃

MW 580.85

InChIKey UZPCBWJIJGGVKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 11

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 8.61

logP 8.4126

PSA 60.69

MR 185.189

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.9575

PM7_Total_Energy_ev -6497.86935

PM7_Electronic_Energy_ev -60968.63989

PM7_Dipole_Debye 4.4263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.972

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 703.46

PM7_COSMO_Volue_cubic_ang 805.99

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 7.972

PM7_Energy_Gap_ev 7.151

PM7_Global_Hardness_ev 3.5755

PM7_Global_Softness_ev 0.27968116347364

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -0.893875

PM7_Electrophilicity_ev 2.7030082855544677

OPENEYE_Name (1~{S},2~{R})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-diol

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C(C(CC1(C)C)O)O)C)C)C)C)C)C2=C(CC(CC2(C)C)O)C

Canonical_SMILES C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)[C@@H](O)[C@H](CC1(C)C)O)C)C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C

InChI 1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3

InChI_3D 1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,9,10,11,12,17,18,13,14,15,16,3,4,1,2,23,24,25,21,22,19,20,7,8,27,5,6,28,26,29,30,42,43,41/E:(7,8)(9,10)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;d5;d6;;w9;;;w11;w12;s11;s12;s9;s10;s3w15;s4w16;s13w17;s14w18;s7;;;s8;s23s24;s25s26;s5s24;s6s25;s7;s8;s19;s20;s21;s22;s29;s29;s30;s30;s26;s27;s28;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;s40;s41;s42;s43;/rC:-3.2493,-.8772,0;-11.8921,-12.8898,0;-4.1146,-1.3785,0;-11.0268,-12.3885,0;-1.735,0,0;-12.7574,-13.391,0;-.8675,-.4975,0;-12.7574,-14.391,0;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-9.2977,-10.386,0;-5.8423,-4.381,0;-9.2991,-9.386,0;-4.9784,-2.8797,0;-10.163,-10.8872,0;-6.7061,-5.8822,0;-8.4353,-7.8847,0;-4.9799,-1.8797,0;-10.1615,-11.8872,0;-6.7076,-4.8822,0;-8.4338,-8.8847,0;;-.8675,1.5129,0;-14.5014,-13.3909,0;-13.6205,-14.8961,0;0,1.0052,0;-14.4925,-14.396,0;-1.735,1.0052,0;-13.6294,-12.8909,0;-.8675,-1.4975,0;-11.8899,-14.8885,0;-5.8466,-1.381,0;-9.2948,-12.386,0;-7.5743,-4.3835,0;-7.5671,-9.3835,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.5058,-11.5493,0;-14.7529,-11.5492,0;-14.7402,-16.241,0;.605,2.6473,0;-16.218,-14.1039,0;-8.0048,-6.1341,0;-7.1366,-7.6328,0;-6.2771,-3.1316,0;-8.8643,-10.6354,0;-5.4089,-4.6303,0;-9.7325,-9.1366,0;-4.545,-3.1291,0;-10.5963,-10.6379,0;-6.2727,-6.1316,0;-8.8686,-7.6354,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6728,-12.9212,0;-14.9933,-13.4801,0;-13.2973,-15.2775,0;.4922,.9174,0;-14.6612,-14.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1387,-15.3223,0;-11.6412,-14.4548,0;-11.4562,-15.1373,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-9.5441,-12.8194,0;-9.0454,-11.9526,0;-8.8614,-12.6354,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-7.8164,-9.8168,0;-7.3177,-8.9501,0;-7.1337,-9.6328,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-12.1224,-11.8703,0;-12.8891,-11.2283,0;-12.1847,-11.166,0;-14.3695,-11.2282,0;-15.1362,-11.8702,0;-15.0739,-11.1658,0;-14.5674,-16.7102,0;1.0977,2.7322,0;-16.5367,-14.4891,0;

Duplicates ChEBI191285

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191285.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191285.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191285.sdf

Formula	C₄₀H₅₂O₃
MW	580.85
InChIKey	UZPCBWJIJGGVKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	11
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	8.61
logP	8.4126
PSA	60.69
MR	185.189
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.9575
PM7_Total_Energy_ev	-6497.86935
PM7_Electronic_Energy_ev	-60968.63989
PM7_Dipole_Debye	4.4263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.972
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	703.46
PM7_COSMO_Volue_cubic_ang	805.99
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	7.972
PM7_Energy_Gap_ev	7.151
PM7_Global_Hardness_ev	3.5755
PM7_Global_Softness_ev	0.27968116347364
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-0.893875
PM7_Electrophilicity_ev	2.7030082855544677
OPENEYE_Name	(1~{S},2~{R})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethyl-cyclohex-3-ene-1,2-diol
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C(C(CC1(C)C)O)O)C)C)C)C)C)C2=C(CC(CC2(C)C)O)C
Canonical_SMILES	C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)[C@@H](O)[C@H](CC1(C)C)O)C)C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3
InChI_3D	1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,9,10,11,12,17,18,13,14,15,16,3,4,1,2,23,24,25,21,22,19,20,7,8,27,5,6,28,26,29,30,42,43,41/E:(7,8)(9,10)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;d5;d6;;w9;;;w11;w12;s11;s12;s9;s10;s3w15;s4w16;s13w17;s14w18;s7;;;s8;s23s24;s25s26;s5s24;s6s25;s7;s8;s19;s20;s21;s22;s29;s29;s30;s30;s26;s27;s28;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;s40;s41;s42;s43;/rC:-3.2493,-.8772,0;-11.8921,-12.8898,0;-4.1146,-1.3785,0;-11.0268,-12.3885,0;-1.735,0,0;-12.7574,-13.391,0;-.8675,-.4975,0;-12.7574,-14.391,0;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-9.2977,-10.386,0;-5.8423,-4.381,0;-9.2991,-9.386,0;-4.9784,-2.8797,0;-10.163,-10.8872,0;-6.7061,-5.8822,0;-8.4353,-7.8847,0;-4.9799,-1.8797,0;-10.1615,-11.8872,0;-6.7076,-4.8822,0;-8.4338,-8.8847,0;;-.8675,1.5129,0;-14.5014,-13.3909,0;-13.6205,-14.8961,0;0,1.0052,0;-14.4925,-14.396,0;-1.735,1.0052,0;-13.6294,-12.8909,0;-.8675,-1.4975,0;-11.8899,-14.8885,0;-5.8466,-1.381,0;-9.2948,-12.386,0;-7.5743,-4.3835,0;-7.5671,-9.3835,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.5058,-11.5493,0;-14.7529,-11.5492,0;-14.7402,-16.241,0;.605,2.6473,0;-16.218,-14.1039,0;-8.0048,-6.1341,0;-7.1366,-7.6328,0;-6.2771,-3.1316,0;-8.8643,-10.6354,0;-5.4089,-4.6303,0;-9.7325,-9.1366,0;-4.545,-3.1291,0;-10.5963,-10.6379,0;-6.2727,-6.1316,0;-8.8686,-7.6354,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6728,-12.9212,0;-14.9933,-13.4801,0;-13.2973,-15.2775,0;.4922,.9174,0;-14.6612,-14.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1387,-15.3223,0;-11.6412,-14.4548,0;-11.4562,-15.1373,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-9.5441,-12.8194,0;-9.0454,-11.9526,0;-8.8614,-12.6354,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-7.8164,-9.8168,0;-7.3177,-8.9501,0;-7.1337,-9.6328,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-12.1224,-11.8703,0;-12.8891,-11.2283,0;-12.1847,-11.166,0;-14.3695,-11.2282,0;-15.1362,-11.8702,0;-15.0739,-11.1658,0;-14.5674,-16.7102,0;1.0977,2.7322,0;-16.5367,-14.4891,0;
Duplicates	ChEBI191285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191285.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191285.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191285.sdf