CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182919_p0_t1 (97831)

Formula C₂₆H₃₈NO₃

MW 412.59

InChIKey BDJOMURKAGFNHT-KGPCVCQFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 6.0164

PSA 66.73

MR 124.943

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.96415

PM7_Total_Energy_ev -4780.57795

PM7_Electronic_Energy_ev -47403.98902

PM7_Dipole_Debye 4.23602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.56

PM7_LUMO_Energy_ev 3.153

PM7_COSMO_Area_square_ang 419.85

PM7_COSMO_Volue_cubic_ang 551.13

PM7_Electron_Affinity_ev -3.153

PM7_Ionization_Energy_ev 4.56

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -0.7035

PM7_Electronigativity_ev 0.7035

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 0.06416598599766628

OPENEYE_Name (6~{E})-2-[[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-1,2,4~{a}-trimethyl-5-methylene-decalin-1-yl]methyl]-6-isopentylimino-3,4-dioxo-cyclohexen-1-olate

SMILES C1(=C(C(=NCCC(C)C)CC(=O)C1=O)[O-])CC2(C3CCCC(=C)C3(CCC2C)C)C

Canonical_SMILES CC(CC/N=C/1CC(=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/h16,18,22,29H,3,7-15H2,1-2,4-6H3/p-1/fC26H38NO3/h29h/q-1

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/h16,18,22,29H,3,7-15H2,1-2,4-6H3/b27-20+/t18-,22+,25+,26+/m0/s1

AuxInfo 1/1/N:21,22,7,18,19,20,10,9,11,12,24,13,25,8,23,26,6,15,1,4,5,14,2,3,16,17,27,30,28,29/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;d6;s4s5;s6;s9;s10;;s12;s11;s12;s6s13s14;s14s15;s15;s16;s17;;;s1s17;;s24;s21s22s24;w4s25;s2;d3;d5;s7;s7;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;/rC:4.3656,3.6217,0;4.0235,4.5614,0;5.3561,3.4501,0;4.6618,5.3313,0;6.0044,4.2182,0;.8679,-.4978,0;.8676,-1.4978,0;5.6523,5.1597,0;;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;1.1897,5.7917,0;.3734,6.9466,0;3.724,2.8547,0;2.3445,6.608,0;3.3301,6.4387,0;1.3589,6.7773,0;4.3156,6.2694,0;3.0382,4.7321,0;5.6981,2.5104,0;6.9897,4.0475,0;1.3005,-1.7479,0;.4345,-1.7477,0;6.1441,5.2499,0;5.6498,5.6597,0;-.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;1.6824,5.7071,0;.6969,5.8763,0;1.105,5.2989,0;.2887,6.4538,0;.458,7.4393,0;-.1194,7.0312,0;3.3405,3.1755,0;4.1075,2.5339,0;2.2599,6.1152,0;2.4291,7.1008,0;3.4147,6.9315,0;3.2454,5.9459,0;1.4436,7.2701,0;

Duplicates ChEBI182919_p0_t1;ChEBI182919_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t1.sdf

Formula	C₂₆H₃₈NO₃
MW	412.59
InChIKey	BDJOMURKAGFNHT-KGPCVCQFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	6.0164
PSA	66.73
MR	124.943
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.96415
PM7_Total_Energy_ev	-4780.57795
PM7_Electronic_Energy_ev	-47403.98902
PM7_Dipole_Debye	4.23602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.56
PM7_LUMO_Energy_ev	3.153
PM7_COSMO_Area_square_ang	419.85
PM7_COSMO_Volue_cubic_ang	551.13
PM7_Electron_Affinity_ev	-3.153
PM7_Ionization_Energy_ev	4.56
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-0.7035
PM7_Electronigativity_ev	0.7035
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	0.06416598599766628
OPENEYE_Name	(6~{E})-2-[[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-1,2,4~{a}-trimethyl-5-methylene-decalin-1-yl]methyl]-6-isopentylimino-3,4-dioxo-cyclohexen-1-olate
SMILES	C1(=C(C(=NCCC(C)C)CC(=O)C1=O)[O-])CC2(C3CCCC(=C)C3(CCC2C)C)C
Canonical_SMILES	CC(CC/N=C/1CC(=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/h16,18,22,29H,3,7-15H2,1-2,4-6H3/p-1/fC26H38NO3/h29h/q-1
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/h16,18,22,29H,3,7-15H2,1-2,4-6H3/b27-20+/t18-,22+,25+,26+/m0/s1
AuxInfo	1/1/N:21,22,7,18,19,20,10,9,11,12,24,13,25,8,23,26,6,15,1,4,5,14,2,3,16,17,27,30,28,29/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;d6;s4s5;s6;s9;s10;;s12;s11;s12;s6s13s14;s14s15;s15;s16;s17;;;s1s17;;s24;s21s22s24;w4s25;s2;d3;d5;s7;s7;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;/rC:4.3656,3.6217,0;4.0235,4.5614,0;5.3561,3.4501,0;4.6618,5.3313,0;6.0044,4.2182,0;.8679,-.4978,0;.8676,-1.4978,0;5.6523,5.1597,0;;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;1.1897,5.7917,0;.3734,6.9466,0;3.724,2.8547,0;2.3445,6.608,0;3.3301,6.4387,0;1.3589,6.7773,0;4.3156,6.2694,0;3.0382,4.7321,0;5.6981,2.5104,0;6.9897,4.0475,0;1.3005,-1.7479,0;.4345,-1.7477,0;6.1441,5.2499,0;5.6498,5.6597,0;-.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;1.6824,5.7071,0;.6969,5.8763,0;1.105,5.2989,0;.2887,6.4538,0;.458,7.4393,0;-.1194,7.0312,0;3.3405,3.1755,0;4.1075,2.5339,0;2.2599,6.1152,0;2.4291,7.1008,0;3.4147,6.9315,0;3.2454,5.9459,0;1.4436,7.2701,0;
Duplicates	ChEBI182919_p0_t1;ChEBI182919_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p0_t1.sdf