CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177826 (94078)

Formula C₄₀H₄₈O

MW 544.82

InChIKey SJKJBVOTEODSQI-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 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 11.37

logP 10.9013

PSA 20.23

MR 185.118

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.78743

PM7_Total_Energy_ev -5854.50128

PM7_Electronic_Energy_ev -52905.89084

PM7_Dipole_Debye 1.64117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.806

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 682.45

PM7_COSMO_Volue_cubic_ang 754.71

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 7.806

PM7_Energy_Gap_ev 6.939

PM7_Global_Hardness_ev 3.4695

PM7_Global_Softness_ev 0.2882259691598213

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -0.867375

PM7_Electrophilicity_ev 2.7100781452658884

OPENEYE_Name [2,3-dimethyl-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-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenyl]methanol

SMILES c1cc(c(c(c1C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=Cc2ccc(c(c2C)C)CO)C)C)C)C)C)C)C

Canonical_SMILES OCc1ccc(c(c1C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)C)C)/C)/C

InChI 1/C40H48O/c1-29(16-12-18-31(3)20-23-38-25-22-33(5)34(6)35(38)7)14-10-11-15-30(2)17-13-19-32(4)21-24-39-26-27-40(28-41)37(9)36(39)8/h10-27,41H,28H2,1-9H3

InChI_3D 1S/C40H48O/c1-29(16-12-18-31(3)20-23-38-25-22-33(5)34(6)35(38)7)14-10-11-15-30(2)17-13-19-32(4)21-24-39-26-27-40(28-41)37(9)36(39)8/h10-27,41H,28H2,1-9H3/b11-10+,16-12+,17-13+,23-20+,24-21+,29-14+,30-15+,31-18+,32-19+

AuxInfo 1/0/N:38,39,36,37,31,34,32,33,35,17,18,19,20,23,24,21,22,25,26,15,16,3,13,14,1,2,4,40,29,30,27,28,7,11,9,10,12,5,6,8,41/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s5;s6;w13;w14;;w17;;;w19;w20;s17;s18;s19;s20;s15w25;s16w26;s21w23;s22w24;s7;s9;s10;s11;s12;s27;s28;s29;s30;s8;s40;s1;s2;s3;s4;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;s41;/rC:;13.6416,.1027,0;-.8675,.4975,0;14.5091,-.3948,0;.8675,.4975,0;12.7741,-.3948,0;-.8675,1.5027,0;14.5091,-1.4,0;.8675,1.5027,0;12.7741,-1.4,0;0,2.0104,0;13.6416,-1.9077,0;1.7328,-.0038,0;11.2598,.4824,0;1.7313,-1.0038,0;10.393,-.0163,0;5.2012,2.9912,0;6.068,3.49,0;3.4648,-.0063,0;8.6639,1.9862,0;4.3316,.4925,0;8.6653,2.9862,0;5.1998,1.9912,0;6.9333,2.9887,0;3.4634,-1.0063,0;9.5292,1.4849,0;2.5966,-1.505,0;9.5277,.4849,0;4.333,1.4925,0;7.8,3.4875,0;-1.735,2.0001,0;1.735,2.0001,0;11.256,-2.2705,0;0,3.0104,0;13.6416,-2.9077,0;2.5952,-2.505,0;8.661,-.0138,0;3.4677,1.9937,0;7.8015,4.4875,0;15.3766,-1.8974,0;16.2441,-2.3948,0;0,-.5,0;13.6416,.6027,0;-1.3001,.2469,0;14.9417,-.1441,0;2.1662,.2456,0;11.2605,.9824,0;1.298,-1.2531,0;10.3923,-.5163,0;4.7686,3.2418,0;6.0687,3.99,0;3.0322,.2444,0;8.2305,1.7368,0;4.7642,.2418,0;9.0987,3.2356,0;5.6324,1.7406,0;6.9326,2.4887,0;3.896,-1.2569,0;9.9626,1.7343,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;11.5047,-2.7042,0;11.0072,-1.8367,0;10.8222,-2.5192,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;14.1416,-2.9077,0;13.1416,-2.9077,0;13.6416,-3.4077,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;8.9104,-.4472,0;8.4116,.4196,0;8.2276,-.2632,0;3.2171,1.5611,0;3.0351,2.2444,0;3.7184,2.4264,0;8.3015,4.4867,0;7.3015,4.4882,0;7.8022,4.9875,0;15.6253,-1.4637,0;15.1278,-2.3311,0;16.6763,-2.1436,0;

Duplicates ChEBI177826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177826.sdf

Formula	C₄₀H₄₈O
MW	544.82
InChIKey	SJKJBVOTEODSQI-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	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	11.37
logP	10.9013
PSA	20.23
MR	185.118
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.78743
PM7_Total_Energy_ev	-5854.50128
PM7_Electronic_Energy_ev	-52905.89084
PM7_Dipole_Debye	1.64117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.806
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	682.45
PM7_COSMO_Volue_cubic_ang	754.71
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	7.806
PM7_Energy_Gap_ev	6.939
PM7_Global_Hardness_ev	3.4695
PM7_Global_Softness_ev	0.2882259691598213
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-0.867375
PM7_Electrophilicity_ev	2.7100781452658884
OPENEYE_Name	[2,3-dimethyl-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-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenyl]methanol
SMILES	c1cc(c(c(c1C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=Cc2ccc(c(c2C)C)CO)C)C)C)C)C)C)C
Canonical_SMILES	OCc1ccc(c(c1C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)C)C)/C)/C
InChI	1/C40H48O/c1-29(16-12-18-31(3)20-23-38-25-22-33(5)34(6)35(38)7)14-10-11-15-30(2)17-13-19-32(4)21-24-39-26-27-40(28-41)37(9)36(39)8/h10-27,41H,28H2,1-9H3
InChI_3D	1S/C40H48O/c1-29(16-12-18-31(3)20-23-38-25-22-33(5)34(6)35(38)7)14-10-11-15-30(2)17-13-19-32(4)21-24-39-26-27-40(28-41)37(9)36(39)8/h10-27,41H,28H2,1-9H3/b11-10+,16-12+,17-13+,23-20+,24-21+,29-14+,30-15+,31-18+,32-19+
AuxInfo	1/0/N:38,39,36,37,31,34,32,33,35,17,18,19,20,23,24,21,22,25,26,15,16,3,13,14,1,2,4,40,29,30,27,28,7,11,9,10,12,5,6,8,41/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s5;s6;w13;w14;;w17;;;w19;w20;s17;s18;s19;s20;s15w25;s16w26;s21w23;s22w24;s7;s9;s10;s11;s12;s27;s28;s29;s30;s8;s40;s1;s2;s3;s4;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;s41;/rC:;13.6416,.1027,0;-.8675,.4975,0;14.5091,-.3948,0;.8675,.4975,0;12.7741,-.3948,0;-.8675,1.5027,0;14.5091,-1.4,0;.8675,1.5027,0;12.7741,-1.4,0;0,2.0104,0;13.6416,-1.9077,0;1.7328,-.0038,0;11.2598,.4824,0;1.7313,-1.0038,0;10.393,-.0163,0;5.2012,2.9912,0;6.068,3.49,0;3.4648,-.0063,0;8.6639,1.9862,0;4.3316,.4925,0;8.6653,2.9862,0;5.1998,1.9912,0;6.9333,2.9887,0;3.4634,-1.0063,0;9.5292,1.4849,0;2.5966,-1.505,0;9.5277,.4849,0;4.333,1.4925,0;7.8,3.4875,0;-1.735,2.0001,0;1.735,2.0001,0;11.256,-2.2705,0;0,3.0104,0;13.6416,-2.9077,0;2.5952,-2.505,0;8.661,-.0138,0;3.4677,1.9937,0;7.8015,4.4875,0;15.3766,-1.8974,0;16.2441,-2.3948,0;0,-.5,0;13.6416,.6027,0;-1.3001,.2469,0;14.9417,-.1441,0;2.1662,.2456,0;11.2605,.9824,0;1.298,-1.2531,0;10.3923,-.5163,0;4.7686,3.2418,0;6.0687,3.99,0;3.0322,.2444,0;8.2305,1.7368,0;4.7642,.2418,0;9.0987,3.2356,0;5.6324,1.7406,0;6.9326,2.4887,0;3.896,-1.2569,0;9.9626,1.7343,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;11.5047,-2.7042,0;11.0072,-1.8367,0;10.8222,-2.5192,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;14.1416,-2.9077,0;13.1416,-2.9077,0;13.6416,-3.4077,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;8.9104,-.4472,0;8.4116,.4196,0;8.2276,-.2632,0;3.2171,1.5611,0;3.0351,2.2444,0;3.7184,2.4264,0;8.3015,4.4867,0;7.3015,4.4882,0;7.8022,4.9875,0;15.6253,-1.4637,0;15.1278,-2.3311,0;16.6763,-2.1436,0;
Duplicates	ChEBI177826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177826.sdf