CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4484_p7_t0 (1781)

Formula C₂₁H₂₅N₂O₄

MW 369.44

InChIKey ZNZYKNKBJPZETN-LBGKRRGZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 3.52

PSA 96

MR 108.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.17214

PM7_Total_Energy_ev -4462.78524

PM7_Electronic_Energy_ev -38002.60311

PM7_Dipole_Debye 4.96872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.482

PM7_LUMO_Energy_ev -3.42

PM7_COSMO_Area_square_ang 375.86

PM7_COSMO_Volue_cubic_ang 453.52

PM7_Electron_Affinity_ev 3.42

PM7_Ionization_Energy_ev 11.482

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 6.886306251550484

OPENEYE_Name methyl (2~{Z},3~{S},4~{R})-4-formyl-2-(hydroxymethylene)-3-[[(1~{S})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]hex-5-enoate

SMILES c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)CC(C(=CO)C(=O)OC)C(C=C)C=O

Canonical_SMILES C=C[C@H]([C@@H](/C(=C/O)/C(=O)OC)C[C@@H]1[NH2+]CCc2c1[nH]c1c2cccc1)C=O

InChI 1/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/fC21H25N2O4/h22H/q+1

InChI_3D 1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/b17-12-/t13-,16-,19-/m0/s1

AuxInfo 1/1/N:9,18,10,1,2,3,4,15,16,19,12,11,20,5,6,21,13,7,17,8,14,23,22,24,26,25,27/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;;w11;s13;s6;s15;s8;;s17;s10s12;s13s19s20;s7s8;s16s17;d12;d14;s11;s14s18;s1;s2;s3;s4;s9;s9;s10;s11;s12;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s26;s23;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;.8276,5.4215,0;1.6158,4.8061,0;4.633,4.0134,0;2.1679,6.1081,0;3.8448,4.6288,0;3.9836,5.6191,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;5.6989,5.3786,0;3.2926,3.3269,0;2.5428,5.181,0;2.9177,4.2539,0;2.1552,2.0893,0;4.6201,.9615,0;2.7833,6.8963,0;3.1954,6.2346,0;5.5601,4.3883,0;4.9107,5.994,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;.364,5.2341,0;.897,5.9167,0;1.5463,4.3109,0;4.5636,3.5183,0;1.6728,6.1775,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.3724,1.9699,0;6.0066,5.7727,0;5.3912,4.9845,0;6.093,5.0709,0;2.8291,3.1394,0;3.7562,3.5143,0;3.0064,5.3684,0;2.4542,4.0665,0;2.1548,2.5893,0;4.9273,1.356,0;5.9542,4.0806,0;5.0619,.7274,0;

Duplicates ChEBI4484_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4484_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4484_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4484_p7_t0.sdf

Formula	C₂₁H₂₅N₂O₄
MW	369.44
InChIKey	ZNZYKNKBJPZETN-LBGKRRGZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	3.52
PSA	96
MR	108.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.17214
PM7_Total_Energy_ev	-4462.78524
PM7_Electronic_Energy_ev	-38002.60311
PM7_Dipole_Debye	4.96872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.482
PM7_LUMO_Energy_ev	-3.42
PM7_COSMO_Area_square_ang	375.86
PM7_COSMO_Volue_cubic_ang	453.52
PM7_Electron_Affinity_ev	3.42
PM7_Ionization_Energy_ev	11.482
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	6.886306251550484
OPENEYE_Name	methyl (2~{Z},3~{S},4~{R})-4-formyl-2-(hydroxymethylene)-3-[[(1~{S})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium-1-yl]methyl]hex-5-enoate
SMILES	c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)CC(C(=CO)C(=O)OC)C(C=C)C=O
Canonical_SMILES	C=C[C@H]([C@@H](/C(=C/O)/C(=O)OC)C[C@@H]1[NH2+]CCc2c1[nH]c1c2cccc1)C=O
InChI	1/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/fC21H25N2O4/h22H/q+1
InChI_3D	1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/b17-12-/t13-,16-,19-/m0/s1
AuxInfo	1/1/N:9,18,10,1,2,3,4,15,16,19,12,11,20,5,6,21,13,7,17,8,14,23,22,24,26,25,27/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;;w11;s13;s6;s15;s8;;s17;s10s12;s13s19s20;s7s8;s16s17;d12;d14;s11;s14s18;s1;s2;s3;s4;s9;s9;s10;s11;s12;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s26;s23;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;.8276,5.4215,0;1.6158,4.8061,0;4.633,4.0134,0;2.1679,6.1081,0;3.8448,4.6288,0;3.9836,5.6191,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;5.6989,5.3786,0;3.2926,3.3269,0;2.5428,5.181,0;2.9177,4.2539,0;2.1552,2.0893,0;4.6201,.9615,0;2.7833,6.8963,0;3.1954,6.2346,0;5.5601,4.3883,0;4.9107,5.994,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;.364,5.2341,0;.897,5.9167,0;1.5463,4.3109,0;4.5636,3.5183,0;1.6728,6.1775,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.3724,1.9699,0;6.0066,5.7727,0;5.3912,4.9845,0;6.093,5.0709,0;2.8291,3.1394,0;3.7562,3.5143,0;3.0064,5.3684,0;2.4542,4.0665,0;2.1548,2.5893,0;4.9273,1.356,0;5.9542,4.0806,0;5.0619,.7274,0;
Duplicates	ChEBI4484_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4484_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4484_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4484_p7_t0.sdf