CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189480_p7 (103685)

Formula C₂₁H₂₈N₅O₂

MW 382.48

InChIKey JJMFDTCEBJBJFZ-HXHXQBCGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.1576

PSA 75.69

MR 112.595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.74111

PM7_Total_Energy_ev -4470.41378

PM7_Electronic_Energy_ev -38107.27106

PM7_Dipole_Debye 11.67667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.003

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 406.93

PM7_COSMO_Volue_cubic_ang 476.6

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 11.003

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -7.417

PM7_Electronigativity_ev 7.417

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 7.670369353039598

OPENEYE_Name (1~{R},3~{R},4~{R},6~{R})-~{N}-allyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-~{N}-methyl-quinuclidin-1-ium-3-carboxamide

SMILES c1cc(cc(c1)O)c2cn(nn2)CC3CC4CC[NH+]3CC4C(=O)N(C)CC=C

Canonical_SMILES C=CCN(C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1nnc(c1)c1cccc(c1)O)C

InChI 1/C21H27N5O2/c1-3-8-24(2)21(28)19-13-25-9-7-15(19)10-17(25)12-26-14-20(22-23-26)16-5-4-6-18(27)11-16/h3-6,11,14-15,17,19,27H,1,7-10,12-13H2,2H3/p+1/fC21H28N5O2/h25H/q+1

InChI_3D 1S/C21H27N5O2/c1-3-8-24(2)21(28)19-13-25-9-7-15(19)10-17(25)12-26-14-20(22-23-26)16-5-4-6-18(27)11-16/h3-6,11,14-15,17,19,27H,1,7-10,12-13H2,2H3/p+1/t15-,17-,19+/m1/s1

AuxInfo 1/1/N:9,19,10,1,2,3,12,20,14,13,4,21,15,5,17,6,18,7,16,8,11,22,23,26,25,24,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;d9;;;;s12;;s11s15;s12s13s16;s13;;s10;s18;s8;d22;s5s21s23;s14s15s18;s11s19s20;d11;s7;s1;s2;s3;s4;s5;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s28;s25;/rC:-3.1243,8.2836,0;-3.3947,7.3208,0;-2.1496,8.5293,0;-1.7256,6.8469,0;-2.3594,4.8515,0;-2.7003,6.6012,0;-1.4453,7.8122,0;-2.9748,5.6396,0;5.1375,.8557,0;4.7946,-.0837,0;2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;2.4817,-1.3684,0;3.8096,-.2563,0;-2.5681,3.0806,0;-3.9151,5.2948,0;-3.8801,4.2938,0;-2.9139,4.0189,0;-.7521,2.1473,0;2.8247,-.429,0;2.5255,1.277,0;-.4756,8.0566,0;-3.4731,8.6418,0;-3.8796,7.1986,0;-2.0145,9.0106,0;-1.3784,6.4871,0;-1.8597,4.8704,0;5.63,.9421,0;4.8165,1.239,0;5.1156,-.467,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;-.7521,-1.1591,0;-2.4553,1.3507,0;2.012,-1.1969,0;2.3103,-1.8381,0;2.9514,-1.5399,0;3.7233,.2361,0;3.896,-.7488,0;-3.0373,2.9077,0;-2.099,3.2534,0;-.339,8.5376,0;-.7521,2.6473,0;

Duplicates ChEBI189480_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189480_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189480_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189480_p7.sdf

Formula	C₂₁H₂₈N₅O₂
MW	382.48
InChIKey	JJMFDTCEBJBJFZ-HXHXQBCGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.1576
PSA	75.69
MR	112.595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.74111
PM7_Total_Energy_ev	-4470.41378
PM7_Electronic_Energy_ev	-38107.27106
PM7_Dipole_Debye	11.67667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.003
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	406.93
PM7_COSMO_Volue_cubic_ang	476.6
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	11.003
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-7.417
PM7_Electronigativity_ev	7.417
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	7.670369353039598
OPENEYE_Name	(1~{R},3~{R},4~{R},6~{R})-~{N}-allyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-~{N}-methyl-quinuclidin-1-ium-3-carboxamide
SMILES	c1cc(cc(c1)O)c2cn(nn2)CC3CC4CC[NH+]3CC4C(=O)N(C)CC=C
Canonical_SMILES	C=CCN(C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1nnc(c1)c1cccc(c1)O)C
InChI	1/C21H27N5O2/c1-3-8-24(2)21(28)19-13-25-9-7-15(19)10-17(25)12-26-14-20(22-23-26)16-5-4-6-18(27)11-16/h3-6,11,14-15,17,19,27H,1,7-10,12-13H2,2H3/p+1/fC21H28N5O2/h25H/q+1
InChI_3D	1S/C21H27N5O2/c1-3-8-24(2)21(28)19-13-25-9-7-15(19)10-17(25)12-26-14-20(22-23-26)16-5-4-6-18(27)11-16/h3-6,11,14-15,17,19,27H,1,7-10,12-13H2,2H3/p+1/t15-,17-,19+/m1/s1
AuxInfo	1/1/N:9,19,10,1,2,3,12,20,14,13,4,21,15,5,17,6,18,7,16,8,11,22,23,26,25,24,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;d9;;;;s12;;s11s15;s12s13s16;s13;;s10;s18;s8;d22;s5s21s23;s14s15s18;s11s19s20;d11;s7;s1;s2;s3;s4;s5;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s28;s25;/rC:-3.1243,8.2836,0;-3.3947,7.3208,0;-2.1496,8.5293,0;-1.7256,6.8469,0;-2.3594,4.8515,0;-2.7003,6.6012,0;-1.4453,7.8122,0;-2.9748,5.6396,0;5.1375,.8557,0;4.7946,-.0837,0;2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;-1.9631,1.4385,0;2.4817,-1.3684,0;3.8096,-.2563,0;-2.5681,3.0806,0;-3.9151,5.2948,0;-3.8801,4.2938,0;-2.9139,4.0189,0;-.7521,2.1473,0;2.8247,-.429,0;2.5255,1.277,0;-.4756,8.0566,0;-3.4731,8.6418,0;-3.8796,7.1986,0;-2.0145,9.0106,0;-1.3784,6.4871,0;-1.8597,4.8704,0;5.63,.9421,0;4.8165,1.239,0;5.1156,-.467,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;-.7521,-1.1591,0;-2.4553,1.3507,0;2.012,-1.1969,0;2.3103,-1.8381,0;2.9514,-1.5399,0;3.7233,.2361,0;3.896,-.7488,0;-3.0373,2.9077,0;-2.099,3.2534,0;-.339,8.5376,0;-.7521,2.6473,0;
Duplicates	ChEBI189480_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189480_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189480_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189480_p7.sdf