CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181812_t0 (97217)

Formula C₄₀H₅₄O₄

MW 598.86

InChIKey LGLPDUBVWXHHHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.44

logP 8.9667

PSA 74.6

MR 188.64

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.03512

PM7_Total_Energy_ev -6821.42598

PM7_Electronic_Energy_ev -64314.92275

PM7_Dipole_Debye 1.97851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 726.18

PM7_COSMO_Volue_cubic_ang 831.73

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 2.8485317660706975

OPENEYE_Name (4~{S},6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E})-4-hydroxy-25-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-6,7,10,14,19,23-hexamethyl-pentacosa-6,10,12,14,16,18,20,22-octaen-24-yne-2,9-dione

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC(=C(C)CC(CC(=O)C)O)C)C)C)C)C)C1=C(CC(CC1(C)C)O)C

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

InChI 1/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3

InChI_3D 1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1

AuxInfo 1/0/N:29,30,28,31,33,32,27,34,35,36,5,6,7,8,12,13,9,11,10,14,2,1,38,23,37,39,24,16,17,15,18,20,19,4,22,40,25,3,21,26,42,44,43,41/E:(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;s2w11;s9w12;s10w13;w14;;w19;s18;;s4;;s23s24;s3s24;s4;s15;s16;s17;s18;s19;s20;s22;s26;s26;s19s21;s20;s22;s38s39;d21;d22;s25;s40;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;s44;/rC:-3.2493,-.8772,0;-4.1146,-1.3785,0;-1.735,0,0;-.8675,-.4975,0;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-7.5656,-10.3835,0;-5.8423,-4.381,0;-7.5671,-9.3835,0;-4.9784,-2.8797,0;-6.7061,-5.8822,0;-6.7032,-7.8822,0;-8.4309,-10.8847,0;-4.9799,-1.8797,0;-6.7076,-4.8822,0;-6.7018,-8.8822,0;-8.4295,-11.8847,0;-11.0283,-11.3885,0;-11.0297,-10.3885,0;-9.2948,-12.386,0;-14.4967,-8.3935,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8466,-1.381,0;-7.5743,-4.3835,0;-5.835,-9.381,0;-7.5627,-12.3835,0;-11.8936,-11.8898,0;-10.1644,-9.8872,0;-15.362,-8.8948,0;-3.4578,.6979,0;-2.34,2.6473,0;-10.1615,-11.8872,0;-11.8965,-9.8898,0;-13.63,-8.8923,0;-12.7632,-9.391,0;-9.2933,-13.386,0;-14.4982,-7.3935,0;.605,2.6473,0;-12.2645,-8.5243,0;-8.0048,-6.1341,0;-8.0026,-7.6341,0;-6.2771,-3.1316,0;-7.1322,-10.6328,0;-5.4089,-4.6303,0;-8.0004,-9.1341,0;-4.545,-3.1291,0;-6.2727,-6.1316,0;-6.2706,-7.6316,0;-8.8643,-10.6354,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-6.0844,-9.8143,0;-5.5856,-8.9476,0;-5.4016,-9.6303,0;-7.8121,-12.8168,0;-7.3133,-11.9501,0;-7.1293,-12.6328,0;-12.1442,-11.4571,0;-11.6429,-12.3224,0;-12.3262,-12.1404,0;-9.9138,-10.3199,0;-10.415,-9.4546,0;-9.7318,-9.6366,0;-15.6126,-8.4621,0;-15.1114,-9.3274,0;-15.7947,-9.1454,0;-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;-10.4109,-12.3206,0;-9.9121,-11.4539,0;-11.6471,-9.4564,0;-12.1458,-10.3231,0;-13.8793,-9.3256,0;-13.3806,-8.4589,0;-13.0126,-9.8244,0;1.0977,2.7322,0;-11.7645,-8.5235,0;

Duplicates ChEBI181812_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181812_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181812_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181812_t0.sdf

Formula	C₄₀H₅₄O₄
MW	598.86
InChIKey	LGLPDUBVWXHHHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.44
logP	8.9667
PSA	74.6
MR	188.64
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.03512
PM7_Total_Energy_ev	-6821.42598
PM7_Electronic_Energy_ev	-64314.92275
PM7_Dipole_Debye	1.97851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	726.18
PM7_COSMO_Volue_cubic_ang	831.73
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	2.8485317660706975
OPENEYE_Name	(4~{S},6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E})-4-hydroxy-25-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-6,7,10,14,19,23-hexamethyl-pentacosa-6,10,12,14,16,18,20,22-octaen-24-yne-2,9-dione
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC(=C(C)CC(CC(=O)C)O)C)C)C)C)C)C1=C(CC(CC1(C)C)O)C
Canonical_SMILES	O[C@@H](C/C(=C(/CC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C)C)/C)/C)C)/C)CC(=O)C
InChI	1/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3
InChI_3D	1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1
AuxInfo	1/0/N:29,30,28,31,33,32,27,34,35,36,5,6,7,8,12,13,9,11,10,14,2,1,38,23,37,39,24,16,17,15,18,20,19,4,22,40,25,3,21,26,42,44,43,41/E:(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;s2w11;s9w12;s10w13;w14;;w19;s18;;s4;;s23s24;s3s24;s4;s15;s16;s17;s18;s19;s20;s22;s26;s26;s19s21;s20;s22;s38s39;d21;d22;s25;s40;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;s44;/rC:-3.2493,-.8772,0;-4.1146,-1.3785,0;-1.735,0,0;-.8675,-.4975,0;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-7.5656,-10.3835,0;-5.8423,-4.381,0;-7.5671,-9.3835,0;-4.9784,-2.8797,0;-6.7061,-5.8822,0;-6.7032,-7.8822,0;-8.4309,-10.8847,0;-4.9799,-1.8797,0;-6.7076,-4.8822,0;-6.7018,-8.8822,0;-8.4295,-11.8847,0;-11.0283,-11.3885,0;-11.0297,-10.3885,0;-9.2948,-12.386,0;-14.4967,-8.3935,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8466,-1.381,0;-7.5743,-4.3835,0;-5.835,-9.381,0;-7.5627,-12.3835,0;-11.8936,-11.8898,0;-10.1644,-9.8872,0;-15.362,-8.8948,0;-3.4578,.6979,0;-2.34,2.6473,0;-10.1615,-11.8872,0;-11.8965,-9.8898,0;-13.63,-8.8923,0;-12.7632,-9.391,0;-9.2933,-13.386,0;-14.4982,-7.3935,0;.605,2.6473,0;-12.2645,-8.5243,0;-8.0048,-6.1341,0;-8.0026,-7.6341,0;-6.2771,-3.1316,0;-7.1322,-10.6328,0;-5.4089,-4.6303,0;-8.0004,-9.1341,0;-4.545,-3.1291,0;-6.2727,-6.1316,0;-6.2706,-7.6316,0;-8.8643,-10.6354,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-6.0844,-9.8143,0;-5.5856,-8.9476,0;-5.4016,-9.6303,0;-7.8121,-12.8168,0;-7.3133,-11.9501,0;-7.1293,-12.6328,0;-12.1442,-11.4571,0;-11.6429,-12.3224,0;-12.3262,-12.1404,0;-9.9138,-10.3199,0;-10.415,-9.4546,0;-9.7318,-9.6366,0;-15.6126,-8.4621,0;-15.1114,-9.3274,0;-15.7947,-9.1454,0;-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;-10.4109,-12.3206,0;-9.9121,-11.4539,0;-11.6471,-9.4564,0;-12.1458,-10.3231,0;-13.8793,-9.3256,0;-13.3806,-8.4589,0;-13.0126,-9.8244,0;1.0977,2.7322,0;-11.7645,-8.5235,0;
Duplicates	ChEBI181812_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181812_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181812_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181812_t0.sdf