CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193674_p7 (2536193)

Formula C₂₃H₂₇N₆O₂

MW 419.51

InChIKey UWTWKRHBLDCXHT-WGCYLNQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.1703

PSA 95.42

MR 127.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.48358

PM7_Total_Energy_ev -4888.14285

PM7_Electronic_Energy_ev -40434.07806

PM7_Dipole_Debye 10.35093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.921

PM7_LUMO_Energy_ev -4.623

PM7_COSMO_Area_square_ang 450.29

PM7_COSMO_Volue_cubic_ang 500.72

PM7_Electron_Affinity_ev 4.623

PM7_Ionization_Energy_ev 10.921

PM7_Energy_Gap_ev 6.298

PM7_Global_Hardness_ev 3.149

PM7_Global_Softness_ev 0.31756113051762463

PM7_Chemical_Potential_ev -7.772

PM7_Electronigativity_ev 7.772

PM7_Back_Donation_Energy_ev -0.78725

PM7_Electrophilicity_ev 9.590978723404255

OPENEYE_Name 5-[6-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-2-aza-6-azoniaspiro[3.3]heptan-2-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ncc1N2CC3(C2)C[NH+](C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CC2(C1)C[NH+](C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)/p+1/fC23H27N6O2/h24,27-28H/q+1

InChI_3D 1S/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)/p+1

AuxInfo 1/1/N:20,21,23,1,2,3,11,4,5,22,17,18,15,16,6,12,7,10,9,8,13,14,19,29,24,25,26,28,27,30,31/E:(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;;s15s16s17s18;;;s6;s12s20;d4s9;s5d10;s8s13;s7s15s16;s17s18s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;s28;/rC:-4.3538,5.3203,0;-4.6197,6.2844,0;.8707,.5096,0;0,-1.0089,0;-2.6798,5.7769,0;;-3.3874,5.063,0;1.7414,0,0;1.7371,-1.0089,0;-3.912,6.9983,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-4.178,7.9623,0;-3.6232,3.2302,0;-2.2583,3.6004,0;-3.2531,1.8653,0;-1.8882,2.2355,0;-2.7557,2.7329,0;5.2069,-2.0259,0;-5.4117,9.178,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-2.9385,6.7482,0;2.6125,.5036,0;-3.1258,4.0978,0;-2.3856,1.3679,0;-5.1458,8.214,0;4.3535,.4879,0;-3.4761,8.6746,0;-4.7058,4.9652,0;-5.1034,6.4109,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.1967,5.6482,0;2.6011,-2.0142,0;-3.8719,2.7965,0;-4.057,3.4789,0;-2.0096,4.0342,0;-1.8246,3.3517,0;-3.5018,1.4316,0;-3.6868,2.114,0;-1.6395,2.6693,0;-1.4544,1.9868,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-4.9297,9.3109,0;-5.8937,9.045,0;-5.5447,9.66,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-5.4967,7.8578,0;-2.6343,.9342,0;

Duplicates CHEMBL5193674_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p7.sdf

Formula	C₂₃H₂₇N₆O₂
MW	419.51
InChIKey	UWTWKRHBLDCXHT-WGCYLNQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.1703
PSA	95.42
MR	127.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.48358
PM7_Total_Energy_ev	-4888.14285
PM7_Electronic_Energy_ev	-40434.07806
PM7_Dipole_Debye	10.35093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.921
PM7_LUMO_Energy_ev	-4.623
PM7_COSMO_Area_square_ang	450.29
PM7_COSMO_Volue_cubic_ang	500.72
PM7_Electron_Affinity_ev	4.623
PM7_Ionization_Energy_ev	10.921
PM7_Energy_Gap_ev	6.298
PM7_Global_Hardness_ev	3.149
PM7_Global_Softness_ev	0.31756113051762463
PM7_Chemical_Potential_ev	-7.772
PM7_Electronigativity_ev	7.772
PM7_Back_Donation_Energy_ev	-0.78725
PM7_Electrophilicity_ev	9.590978723404255
OPENEYE_Name	5-[6-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-2-aza-6-azoniaspiro[3.3]heptan-2-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1N2CC3(C2)C[NH+](C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CC2(C1)C[NH+](C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)/p+1/fC23H27N6O2/h24,27-28H/q+1
InChI_3D	1S/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)/p+1
AuxInfo	1/1/N:20,21,23,1,2,3,11,4,5,22,17,18,15,16,6,12,7,10,9,8,13,14,19,29,24,25,26,28,27,30,31/E:(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;;s15s16s17s18;;;s6;s12s20;d4s9;s5d10;s8s13;s7s15s16;s17s18s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;s28;/rC:-4.3538,5.3203,0;-4.6197,6.2844,0;.8707,.5096,0;0,-1.0089,0;-2.6798,5.7769,0;;-3.3874,5.063,0;1.7414,0,0;1.7371,-1.0089,0;-3.912,6.9983,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-4.178,7.9623,0;-3.6232,3.2302,0;-2.2583,3.6004,0;-3.2531,1.8653,0;-1.8882,2.2355,0;-2.7557,2.7329,0;5.2069,-2.0259,0;-5.4117,9.178,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-2.9385,6.7482,0;2.6125,.5036,0;-3.1258,4.0978,0;-2.3856,1.3679,0;-5.1458,8.214,0;4.3535,.4879,0;-3.4761,8.6746,0;-4.7058,4.9652,0;-5.1034,6.4109,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.1967,5.6482,0;2.6011,-2.0142,0;-3.8719,2.7965,0;-4.057,3.4789,0;-2.0096,4.0342,0;-1.8246,3.3517,0;-3.5018,1.4316,0;-3.6868,2.114,0;-1.6395,2.6693,0;-1.4544,1.9868,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-4.9297,9.3109,0;-5.8937,9.045,0;-5.5447,9.66,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-5.4967,7.8578,0;-2.6343,.9342,0;
Duplicates	CHEMBL5193674_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p7.sdf