CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182919_p7_t0 (97832)

Formula C₂₆H₃₉NO₃

MW 413.6

InChIKey QAIBXYQYLGUGJG-GLIARREFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 4.6326

PSA 70.98

MR 124.843

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.82874

PM7_Total_Energy_ev -4790.50363

PM7_Electronic_Energy_ev -48078.68702

PM7_Dipole_Debye 12.64547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev -1.688

PM7_COSMO_Area_square_ang 426.56

PM7_COSMO_Volue_cubic_ang 550.48

PM7_Electron_Affinity_ev 1.688

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 6.44

PM7_Global_Hardness_ev 3.22

PM7_Global_Softness_ev 0.3105590062111801

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.805

PM7_Electrophilicity_ev 3.7404447204968942

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

SMILES C1=C(C(=C(C(=O)C1=O)CC2(C3CCCC(=C)C3(CCC2C)C)C)[O-])[NH2+]CCC(C)C

Canonical_SMILES CC(CC[NH2+]C1=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/f/h29h,27H

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/p+1/t18-,22+,25+,26+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:5.6453,5.1655,0;4.3656,3.6217,0;4.6592,5.3318,0;4.0176,4.5648,0;5.9933,4.2224,0;5.3553,3.4458,0;.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;2.0765,9.4418,0;2.6684,10.7262,0;3.724,2.8547,0;3.3609,8.8499,0;3.7071,7.9117,0;3.0146,9.7881,0;4.0533,6.9736,0;6.9794,4.0561,0;5.7015,2.5076,0;3.0323,4.7354,0;5.9644,5.5504,0;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;2.2496,8.9727,0;1.9034,9.9109,0;1.6074,9.2687,0;2.1993,10.5531,0;3.1375,10.8993,0;2.4953,11.1953,0;3.3405,3.1755,0;4.1075,2.5339,0;2.8918,8.6768,0;3.8299,9.023,0;4.1762,8.0849,0;3.238,7.7386,0;3.4837,9.9612,0;3.5842,6.8005,0;4.5224,7.1467,0;

Duplicates ChEBI182919_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p7_t0.sdf

Formula	C₂₆H₃₉NO₃
MW	413.6
InChIKey	QAIBXYQYLGUGJG-GLIARREFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	4.6326
PSA	70.98
MR	124.843
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.82874
PM7_Total_Energy_ev	-4790.50363
PM7_Electronic_Energy_ev	-48078.68702
PM7_Dipole_Debye	12.64547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	-1.688
PM7_COSMO_Area_square_ang	426.56
PM7_COSMO_Volue_cubic_ang	550.48
PM7_Electron_Affinity_ev	1.688
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	6.44
PM7_Global_Hardness_ev	3.22
PM7_Global_Softness_ev	0.3105590062111801
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.805
PM7_Electrophilicity_ev	3.7404447204968942
OPENEYE_Name	2-[[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-1,2,4~{a}-trimethyl-5-methylene-decalin-1-yl]methyl]-6-(isopentylammonio)-3,4-dioxo-cyclohexa-1,5-dien-1-olate
SMILES	C1=C(C(=C(C(=O)C1=O)CC2(C3CCCC(=C)C3(CCC2C)C)C)[O-])[NH2+]CCC(C)C
Canonical_SMILES	CC(CC[NH2+]C1=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/f/h29h,27H
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/p+1/t18-,22+,25+,26+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:5.6453,5.1655,0;4.3656,3.6217,0;4.6592,5.3318,0;4.0176,4.5648,0;5.9933,4.2224,0;5.3553,3.4458,0;.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;2.0765,9.4418,0;2.6684,10.7262,0;3.724,2.8547,0;3.3609,8.8499,0;3.7071,7.9117,0;3.0146,9.7881,0;4.0533,6.9736,0;6.9794,4.0561,0;5.7015,2.5076,0;3.0323,4.7354,0;5.9644,5.5504,0;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;2.2496,8.9727,0;1.9034,9.9109,0;1.6074,9.2687,0;2.1993,10.5531,0;3.1375,10.8993,0;2.4953,11.1953,0;3.3405,3.1755,0;4.1075,2.5339,0;2.8918,8.6768,0;3.8299,9.023,0;4.1762,8.0849,0;3.238,7.7386,0;3.4837,9.9612,0;3.5842,6.8005,0;4.5224,7.1467,0;
Duplicates	ChEBI182919_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182919_p7_t0.sdf