CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181220 (96857)

Formula C₄₀H₅₄O₅

MW 614.86

InChIKey NBAOGGCOLYTLDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.48

logP 8.0892

PSA 94.83

MR 188.047

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.24355

PM7_Total_Energy_ev -7116.91223

PM7_Electronic_Energy_ev -72495.15207

PM7_Dipole_Debye 2.87575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 682.11

PM7_COSMO_Volue_cubic_ang 842.72

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 3.0932610164512337

OPENEYE_Name (4~{S})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(2~{R},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-2-oxo-octadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one

SMILES C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC2(C(=CC(=O)CC2(C)C)C)O)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C(=O)C[C@]1(O)C(C)(C)CC(=O)C=C1C)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)C

InChI 1/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3

InChI_3D 1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,34+,39-,40-/m1/s1

AuxInfo 1/0/N:32,33,31,34,30,35,36,38,39,37,7,8,9,10,13,14,11,15,12,16,6,1,2,23,22,24,40,18,19,17,20,4,5,25,21,3,26,29,27,28,41,43,42,44,45/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;d1;;w7;;;w9;w10;s7;s8;s9;s10;s6w15;s11w13;s12w14;w16;s20;s5;;;s23s24;s3s23;s3s24;s4;s22s28;s4;s17;s18;s19;s20;s26;s26;s27;s29;s29;s21s28;d5;d21;s25;s27;s28;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s30;s30;s30;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;s43;s44;s45;/rC:-8.9392,9.7397,0;;-8.3439,11.3853,0;-.8675,.4975,0;.8675,.4975,0;-9.2794,8.7993,0;-9.3515,3.5083,0;-8.367,3.6839,0;-9.9597,6.9186,0;-5.1095,2.5055,0;-10.2999,5.9782,0;-6.0939,2.3299,0;-9.9958,4.2731,0;-7.7227,2.9191,0;-8.9752,7.0942,0;-4.4652,1.7407,0;-8.6351,8.0345,0;-9.6556,5.2134,0;-6.7382,3.0947,0;-3.4807,1.9163,0;-2.8364,1.1515,0;.8675,1.5027,0;-8.645,13.1031,0;-7.0135,12.5129,0;-7.66,13.2758,0;-8.9869,12.1578,0;-7.3554,11.5676,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-7.6506,8.2101,0;-8.6711,5.389,0;-6.3981,4.0351,0;-3.1406,2.8567,0;-10.5025,13.0328,0;-10.1145,10.8195,0;-7.3451,9.8177,0;-1.1275,3.3488,0;1.1275,3.3488,0;-1.852,1.3271,0;1.7328,-.0038,0;-3.1766,.2112,0;-6.147,14.1553,0;-5.6308,11.2705,0;-1.2132,2.441,0;0,-.5,0;-9.7716,8.7115,0;-9.5215,3.0381,0;-8.1969,4.1541,0;-10.2818,7.301,0;-4.9394,2.9757,0;-10.7921,5.8904,0;-6.264,1.8597,0;-10.488,4.1853,0;-7.8928,2.4489,0;-8.6531,6.7118,0;-4.6353,1.2705,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.645,13.6031,0;-9.1375,13.1894,0;-6.5797,12.2642,0;-6.6936,12.8972,0;-7.8315,13.7455,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-7.5628,7.7179,0;-7.7384,8.7024,0;-7.1584,8.2979,0;-8.5833,4.8968,0;-8.7589,5.8813,0;-8.1789,5.4768,0;-5.9279,3.865,0;-6.8682,4.2051,0;-6.228,4.5052,0;-2.6704,2.6866,0;-3.6107,3.0268,0;-2.9705,3.3269,0;-10.2525,13.4659,0;-10.7525,12.5998,0;-10.9355,13.2828,0;-10.4969,11.1416,0;-9.7321,10.4973,0;-10.4366,10.4371,0;-7.8451,9.8147,0;-6.8451,9.8206,0;-7.3421,9.3177,0;-.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;-1.9398,1.8193,0;-1.7642,.8349,0;-6.1485,14.6553,0;-5.458,10.8014,0;-1.706,2.5259,0;

Duplicates ChEBI181220

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181220.sdf

Formula	C₄₀H₅₄O₅
MW	614.86
InChIKey	NBAOGGCOLYTLDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.48
logP	8.0892
PSA	94.83
MR	188.047
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.24355
PM7_Total_Energy_ev	-7116.91223
PM7_Electronic_Energy_ev	-72495.15207
PM7_Dipole_Debye	2.87575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	682.11
PM7_COSMO_Volue_cubic_ang	842.72
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	3.0932610164512337
OPENEYE_Name	(4~{S})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(2~{R},4~{S})-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-2-oxo-octadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one
SMILES	C(=C1C(CC(CC1(C)O)O)(C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC2(C(=CC(=O)CC2(C)C)C)O)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C(=O)C[C@]1(O)C(C)(C)CC(=O)C=C1C)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)C
InChI	1/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3
InChI_3D	1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,34+,39-,40-/m1/s1
AuxInfo	1/0/N:32,33,31,34,30,35,36,38,39,37,7,8,9,10,13,14,11,15,12,16,6,1,2,23,22,24,40,18,19,17,20,4,5,25,21,3,26,29,27,28,41,43,42,44,45/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;d1;;w7;;;w9;w10;s7;s8;s9;s10;s6w15;s11w13;s12w14;w16;s20;s5;;;s23s24;s3s23;s3s24;s4;s22s28;s4;s17;s18;s19;s20;s26;s26;s27;s29;s29;s21s28;d5;d21;s25;s27;s28;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s30;s30;s30;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;s43;s44;s45;/rC:-8.9392,9.7397,0;;-8.3439,11.3853,0;-.8675,.4975,0;.8675,.4975,0;-9.2794,8.7993,0;-9.3515,3.5083,0;-8.367,3.6839,0;-9.9597,6.9186,0;-5.1095,2.5055,0;-10.2999,5.9782,0;-6.0939,2.3299,0;-9.9958,4.2731,0;-7.7227,2.9191,0;-8.9752,7.0942,0;-4.4652,1.7407,0;-8.6351,8.0345,0;-9.6556,5.2134,0;-6.7382,3.0947,0;-3.4807,1.9163,0;-2.8364,1.1515,0;.8675,1.5027,0;-8.645,13.1031,0;-7.0135,12.5129,0;-7.66,13.2758,0;-8.9869,12.1578,0;-7.3554,11.5676,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-7.6506,8.2101,0;-8.6711,5.389,0;-6.3981,4.0351,0;-3.1406,2.8567,0;-10.5025,13.0328,0;-10.1145,10.8195,0;-7.3451,9.8177,0;-1.1275,3.3488,0;1.1275,3.3488,0;-1.852,1.3271,0;1.7328,-.0038,0;-3.1766,.2112,0;-6.147,14.1553,0;-5.6308,11.2705,0;-1.2132,2.441,0;0,-.5,0;-9.7716,8.7115,0;-9.5215,3.0381,0;-8.1969,4.1541,0;-10.2818,7.301,0;-4.9394,2.9757,0;-10.7921,5.8904,0;-6.264,1.8597,0;-10.488,4.1853,0;-7.8928,2.4489,0;-8.6531,6.7118,0;-4.6353,1.2705,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.645,13.6031,0;-9.1375,13.1894,0;-6.5797,12.2642,0;-6.6936,12.8972,0;-7.8315,13.7455,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-7.5628,7.7179,0;-7.7384,8.7024,0;-7.1584,8.2979,0;-8.5833,4.8968,0;-8.7589,5.8813,0;-8.1789,5.4768,0;-5.9279,3.865,0;-6.8682,4.2051,0;-6.228,4.5052,0;-2.6704,2.6866,0;-3.6107,3.0268,0;-2.9705,3.3269,0;-10.2525,13.4659,0;-10.7525,12.5998,0;-10.9355,13.2828,0;-10.4969,11.1416,0;-9.7321,10.4973,0;-10.4366,10.4371,0;-7.8451,9.8147,0;-6.8451,9.8206,0;-7.3421,9.3177,0;-.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;-1.9398,1.8193,0;-1.7642,.8349,0;-6.1485,14.6553,0;-5.458,10.8014,0;-1.706,2.5259,0;
Duplicates	ChEBI181220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181220.sdf