CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189340 (103584)

Formula C₄₀H₄₈O

MW 544.82

InChIKey AATNFCIRDPNDRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 11.61

logP 11.423

PSA 20.23

MR 185.979

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.01741

PM7_Total_Energy_ev -5854.96757

PM7_Electronic_Energy_ev -53894.95581

PM7_Dipole_Debye 1.27972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.838

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 675.25

PM7_COSMO_Volue_cubic_ang 766.25

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 7.838

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 2.720625143513203

OPENEYE_Name 2,3,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol

SMILES c1cc(c(c(c1C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=Cc2c(cc(c(c2C)C)O)C)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=Cc1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)O)C

InChI 1/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3

InChI_3D 1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+

AuxInfo 1/0/N:39,40,37,38,32,31,33,34,35,36,17,18,19,20,23,24,21,22,25,26,15,16,2,1,13,14,3,29,30,27,28,7,6,8,9,10,11,4,5,12,41/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;s2;d3s5;s4d7;d5;s10;s3d11;s4;s5;w13;w14;;w17;;;w19;w20;s17;s18;s19;s20;s15w25;s16w26;s21w23;s22w24;s6;s7;s8;s9;s10;s11;s27;s28;s29;s30;s12;s1;s2;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;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;/rC:;-.8675,.4975,0;13.678,12.84,0;.8675,1.5027,0;11.9428,12.8451,0;.8675,.4975,0;-.8675,1.5027,0;12.8059,12.34,0;0,2.0104,0;11.9429,13.8451,0;12.8149,14.3451,0;13.6869,13.8451,0;1.735,2.0001,0;10.4247,11.9745,0;2.5995,1.4976,0;9.5602,12.4771,0;6.0784,6.4873,0;6.0813,7.4873,0;4.3375,3.4925,0;7.8222,10.4822,0;4.3404,4.4925,0;7.8193,9.4822,0;5.2109,5.9899,0;6.9488,7.9848,0;3.47,2.995,0;8.6897,10.9797,0;3.467,1.995,0;8.6927,11.9797,0;5.2079,4.9899,0;6.9518,8.9848,0;1.7328,-.0038,0;-1.735,2.0001,0;12.8015,11.34,0;0,3.0104,0;11.0776,14.3464,0;12.8149,15.3451,0;4.3316,1.4925,0;7.8281,12.4822,0;6.0725,4.4874,0;6.0872,9.4873,0;14.5543,14.3426,0;0,-.5,0;-1.3001,.2469,0;14.1095,12.5875,0;1.7365,2.5001,0;10.4232,11.4746,0;2.5981,.9976,0;9.5616,12.9771,0;6.5107,6.2361,0;5.6491,7.7386,0;4.7698,3.2412,0;7.39,10.7335,0;3.9082,4.7437,0;8.2515,9.2309,0;4.7786,6.2412,0;7.3811,7.7335,0;3.0377,3.2463,0;9.122,10.7284,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;12.3015,11.3422,0;13.3015,11.3378,0;12.7993,10.84,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;11.3283,14.779,0;10.827,13.9138,0;10.645,14.5971,0;13.3149,15.3451,0;12.3149,15.3451,0;12.8149,15.8451,0;4.0803,1.0602,0;4.5829,1.9248,0;4.7639,1.2412,0;8.0794,12.9145,0;7.5768,12.0499,0;7.3959,12.7335,0;5.8212,4.0551,0;6.3238,4.9196,0;6.5048,4.2361,0;6.3385,9.9196,0;5.836,9.0551,0;5.655,9.7386,0;14.9866,14.0913,0;

Duplicates ChEBI189340

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189340.sdf

Formula	C₄₀H₄₈O
MW	544.82
InChIKey	AATNFCIRDPNDRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	11.61
logP	11.423
PSA	20.23
MR	185.979
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.01741
PM7_Total_Energy_ev	-5854.96757
PM7_Electronic_Energy_ev	-53894.95581
PM7_Dipole_Debye	1.27972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.838
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	675.25
PM7_COSMO_Volue_cubic_ang	766.25
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	7.838
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	2.720625143513203
OPENEYE_Name	2,3,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol
SMILES	c1cc(c(c(c1C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=Cc2c(cc(c(c2C)C)O)C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=Cc1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)O)C
InChI	1/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3
InChI_3D	1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+
AuxInfo	1/0/N:39,40,37,38,32,31,33,34,35,36,17,18,19,20,23,24,21,22,25,26,15,16,2,1,13,14,3,29,30,27,28,7,6,8,9,10,11,4,5,12,41/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;s2;d3s5;s4d7;d5;s10;s3d11;s4;s5;w13;w14;;w17;;;w19;w20;s17;s18;s19;s20;s15w25;s16w26;s21w23;s22w24;s6;s7;s8;s9;s10;s11;s27;s28;s29;s30;s12;s1;s2;s3;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;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;/rC:;-.8675,.4975,0;13.678,12.84,0;.8675,1.5027,0;11.9428,12.8451,0;.8675,.4975,0;-.8675,1.5027,0;12.8059,12.34,0;0,2.0104,0;11.9429,13.8451,0;12.8149,14.3451,0;13.6869,13.8451,0;1.735,2.0001,0;10.4247,11.9745,0;2.5995,1.4976,0;9.5602,12.4771,0;6.0784,6.4873,0;6.0813,7.4873,0;4.3375,3.4925,0;7.8222,10.4822,0;4.3404,4.4925,0;7.8193,9.4822,0;5.2109,5.9899,0;6.9488,7.9848,0;3.47,2.995,0;8.6897,10.9797,0;3.467,1.995,0;8.6927,11.9797,0;5.2079,4.9899,0;6.9518,8.9848,0;1.7328,-.0038,0;-1.735,2.0001,0;12.8015,11.34,0;0,3.0104,0;11.0776,14.3464,0;12.8149,15.3451,0;4.3316,1.4925,0;7.8281,12.4822,0;6.0725,4.4874,0;6.0872,9.4873,0;14.5543,14.3426,0;0,-.5,0;-1.3001,.2469,0;14.1095,12.5875,0;1.7365,2.5001,0;10.4232,11.4746,0;2.5981,.9976,0;9.5616,12.9771,0;6.5107,6.2361,0;5.6491,7.7386,0;4.7698,3.2412,0;7.39,10.7335,0;3.9082,4.7437,0;8.2515,9.2309,0;4.7786,6.2412,0;7.3811,7.7335,0;3.0377,3.2463,0;9.122,10.7284,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;12.3015,11.3422,0;13.3015,11.3378,0;12.7993,10.84,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;11.3283,14.779,0;10.827,13.9138,0;10.645,14.5971,0;13.3149,15.3451,0;12.3149,15.3451,0;12.8149,15.8451,0;4.0803,1.0602,0;4.5829,1.9248,0;4.7639,1.2412,0;8.0794,12.9145,0;7.5768,12.0499,0;7.3959,12.7335,0;5.8212,4.0551,0;6.3238,4.9196,0;6.5048,4.2361,0;6.3385,9.9196,0;5.836,9.0551,0;5.655,9.7386,0;14.9866,14.0913,0;
Duplicates	ChEBI189340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189340.sdf