CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182919_p0_t0 (97830)

Formula C₂₆H₃₉NO₃

MW 413.6

InChIKey QAIBXYQYLGUGJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 6.0497

PSA 66.4

MR 123.585

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.84634

PM7_Total_Energy_ev -4791.658

PM7_Electronic_Energy_ev -48092.82535

PM7_Dipole_Debye 7.40903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 426.97

PM7_COSMO_Volue_cubic_ang 548.65

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 3.6684489020809394

OPENEYE_Name 3-[[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-1,2,4~{a}-trimethyl-5-methylene-decalin-1-yl]methyl]-4-hydroxy-5-(isopentylamino)-1,2-benzoquinone

SMILES C1=C(C(=C(C(=O)C1=O)CC2(C3CCCC(=C)C3(CCC2C)C)C)O)NCCC(C)C

Canonical_SMILES CC(CCNC1=CC(=O)C(=O)C(=C1O)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCCC2=C)C)C

InChI 1/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,29H,3,7-13,15H2,1-2,4-6H3

InChI_3D 1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,29H,3,7-13,15H2,1-2,4-6H3/t18-,22+,25+,26+/m0/s1

AuxInfo 1/0/N:21,22,8,18,19,20,10,9,11,12,24,13,25,1,23,26,7,15,2,3,5,14,4,6,16,17,27,28,30,29/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;d7;s7;s9;s10;;s12;s11;s12;s7s13s14;s14s15;s15;s16;s17;;;s2s17;;s24;s21s22s24;s3s25;d5;d6;s4;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;/rC:6.1402,5.7292,0;4.8469,4.197,0;6.4782,4.7881,0;5.8365,4.021,0;5.1506,5.9052,0;4.4988,5.14,0;.8679,-.4978,0;.8676,-1.4978,0;;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;10.1595,6.2645,0;8.6293,7.5523,0;3.724,2.8547,0;8.7505,6.1433,0;8.1066,5.3781,0;9.3944,6.9084,0;7.4628,4.613,0;4.8126,6.8464,0;3.5143,5.315,0;6.1786,3.0814,0;6.4627,6.1113,0;1.3005,-1.7479,0;.4345,-1.7477,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;10.4815,6.6471,0;9.8376,5.882,0;10.5421,5.9426,0;8.3073,7.1697,0;8.2467,7.8742,0;8.9512,7.9348,0;4.1075,2.5339,0;3.3405,3.1755,0;8.3679,6.4652,0;9.1331,5.8213,0;8.4892,5.0562,0;7.7241,5.7001,0;9.7163,7.291,0;7.6331,4.1429,0;6.671,2.9945,0;

Duplicates ChEBI182919_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t0.sdf

Formula	C₂₆H₃₉NO₃
MW	413.6
InChIKey	QAIBXYQYLGUGJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	6.0497
PSA	66.4
MR	123.585
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.84634
PM7_Total_Energy_ev	-4791.658
PM7_Electronic_Energy_ev	-48092.82535
PM7_Dipole_Debye	7.40903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	426.97
PM7_COSMO_Volue_cubic_ang	548.65
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	3.6684489020809394
OPENEYE_Name	3-[[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-1,2,4~{a}-trimethyl-5-methylene-decalin-1-yl]methyl]-4-hydroxy-5-(isopentylamino)-1,2-benzoquinone
SMILES	C1=C(C(=C(C(=O)C1=O)CC2(C3CCCC(=C)C3(CCC2C)C)C)O)NCCC(C)C
Canonical_SMILES	CC(CCNC1=CC(=O)C(=O)C(=C1O)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCCC2=C)C)C
InChI	1/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,29H,3,7-13,15H2,1-2,4-6H3
InChI_3D	1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,29H,3,7-13,15H2,1-2,4-6H3/t18-,22+,25+,26+/m0/s1
AuxInfo	1/0/N:21,22,8,18,19,20,10,9,11,12,24,13,25,1,23,26,7,15,2,3,5,14,4,6,16,17,27,28,30,29/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;d7;s7;s9;s10;;s12;s11;s12;s7s13s14;s14s15;s15;s16;s17;;;s2s17;;s24;s21s22s24;s3s25;d5;d6;s4;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;/rC:6.1402,5.7292,0;4.8469,4.197,0;6.4782,4.7881,0;5.8365,4.021,0;5.1506,5.9052,0;4.4988,5.14,0;.8679,-.4978,0;.8676,-1.4978,0;;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;10.1595,6.2645,0;8.6293,7.5523,0;3.724,2.8547,0;8.7505,6.1433,0;8.1066,5.3781,0;9.3944,6.9084,0;7.4628,4.613,0;4.8126,6.8464,0;3.5143,5.315,0;6.1786,3.0814,0;6.4627,6.1113,0;1.3005,-1.7479,0;.4345,-1.7477,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;10.4815,6.6471,0;9.8376,5.882,0;10.5421,5.9426,0;8.3073,7.1697,0;8.2467,7.8742,0;8.9512,7.9348,0;4.1075,2.5339,0;3.3405,3.1755,0;8.3679,6.4652,0;9.1331,5.8213,0;8.4892,5.0562,0;7.7241,5.7001,0;9.7163,7.291,0;7.6331,4.1429,0;6.671,2.9945,0;
Duplicates	ChEBI182919_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t0.sdf