CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191816_p7 (2534154)

Formula C₂₃H₂₇N₆O₂

MW 419.51

InChIKey MOBQHNSKEVVFJN-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 2

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 0.92

logP 2.3112

PSA 95.42

MR 127.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.92838

PM7_Total_Energy_ev -4888.88528

PM7_Electronic_Energy_ev -42176.92515

PM7_Dipole_Debye 12.45156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.311

PM7_LUMO_Energy_ev -4.583

PM7_COSMO_Area_square_ang 440.03

PM7_COSMO_Volue_cubic_ang 502.15

PM7_Electron_Affinity_ev 4.583

PM7_Ionization_Energy_ev 11.311

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -7.947

PM7_Electronigativity_ev 7.947

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 9.386862217598097

OPENEYE_Name 5-[(1~{S},5~{R})-3-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-6-aza-3-azoniabicyclo[3.1.1]heptan-6-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ncc1N2C3CC2C[NH+](C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1[C@@H]2C[N@@H+](C[C@H]1C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

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

InChI_3D 1S/C23H26N6O2/c1-3-15-7-20-21(27-22(15)30)6-14(9-25-20)11-28-12-17-8-18(13-28)29(17)16-4-5-19(26-10-16)23(31)24-2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,24,31)(H,27,30)/p+1/t17-,18+

AuxInfo 1/1/N:20,21,23,1,2,3,11,15,4,5,22,16,17,6,12,7,18,19,10,9,8,13,14,29,24,25,26,28,27,30,31/E:(12,13)(17,18)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;s15s16;s15s17;;;s6;s12s20;d4s9;s5d10;s8s13;s7s18s19;s16s17s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;s28;/rC:-3.4054,.2801,0;-3.0608,-.6587,0;.8707,.5096,0;0,-1.0089,0;-1.7783,.8827,0;;-2.7692,1.0516,0;1.7414,0,0;1.7371,-1.0089,0;-2.0699,-.8276,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-1.7253,-1.7664,0;-3.7351,3.6331,0;-4.0248,1.9105,0;-2.3902,2.5143,0;-4.3742,2.8564,0;-2.7395,3.4602,0;5.2069,-2.0259,0;-2.0214,-3.4729,0;-1.5181,.8705,0;4.3437,-1.5211,0;.8707,-1.5082,0;-1.4236,-.0578,0;2.6125,.5036,0;-3.3794,2.6918,0;-3.0363,1.741,0;-2.366,-2.5342,0;4.3535,.4879,0;-.74,-1.9373,0;-3.8983,.3641,0;-3.3806,-1.0431,0;.8707,1.0096,0;-.4326,-1.2595,0;-1.4602,1.2685,0;2.6011,-2.0142,0;-4.1699,3.8799,0;-3.5664,4.1038,0;-4.0224,1.4105,0;-4.5168,1.8213,0;-1.9581,2.7659,0;-2.0676,2.1322,0;-4.8672,2.9397,0;-2.4196,3.8444,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.5521,-3.3006,0;-2.4908,-3.6452,0;-1.8492,-3.9423,0;-1.7668,.4368,0;-1.2694,1.3043,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-2.8587,-2.4487,0;-3.2055,1.2705,0;

Duplicates CHEMBL5191816_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p7.sdf

Formula	C₂₃H₂₇N₆O₂
MW	419.51
InChIKey	MOBQHNSKEVVFJN-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	2
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	0.92
logP	2.3112
PSA	95.42
MR	127.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.92838
PM7_Total_Energy_ev	-4888.88528
PM7_Electronic_Energy_ev	-42176.92515
PM7_Dipole_Debye	12.45156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.311
PM7_LUMO_Energy_ev	-4.583
PM7_COSMO_Area_square_ang	440.03
PM7_COSMO_Volue_cubic_ang	502.15
PM7_Electron_Affinity_ev	4.583
PM7_Ionization_Energy_ev	11.311
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-7.947
PM7_Electronigativity_ev	7.947
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	9.386862217598097
OPENEYE_Name	5-[(1~{S},5~{R})-3-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-6-aza-3-azoniabicyclo[3.1.1]heptan-6-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1N2C3CC2C[NH+](C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1[C@@H]2C[N@@H+](C[C@H]1C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C23H26N6O2/c1-3-15-7-20-21(27-22(15)30)6-14(9-25-20)11-28-12-17-8-18(13-28)29(17)16-4-5-19(26-10-16)23(31)24-2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,24,31)(H,27,30)/p+1/fC23H27N6O2/h24,27-28H/q+1
InChI_3D	1S/C23H26N6O2/c1-3-15-7-20-21(27-22(15)30)6-14(9-25-20)11-28-12-17-8-18(13-28)29(17)16-4-5-19(26-10-16)23(31)24-2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,24,31)(H,27,30)/p+1/t17-,18+
AuxInfo	1/1/N:20,21,23,1,2,3,11,15,4,5,22,16,17,6,12,7,18,19,10,9,8,13,14,29,24,25,26,28,27,30,31/E:(12,13)(17,18)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;s15s16;s15s17;;;s6;s12s20;d4s9;s5d10;s8s13;s7s18s19;s16s17s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;s28;/rC:-3.4054,.2801,0;-3.0608,-.6587,0;.8707,.5096,0;0,-1.0089,0;-1.7783,.8827,0;;-2.7692,1.0516,0;1.7414,0,0;1.7371,-1.0089,0;-2.0699,-.8276,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-1.7253,-1.7664,0;-3.7351,3.6331,0;-4.0248,1.9105,0;-2.3902,2.5143,0;-4.3742,2.8564,0;-2.7395,3.4602,0;5.2069,-2.0259,0;-2.0214,-3.4729,0;-1.5181,.8705,0;4.3437,-1.5211,0;.8707,-1.5082,0;-1.4236,-.0578,0;2.6125,.5036,0;-3.3794,2.6918,0;-3.0363,1.741,0;-2.366,-2.5342,0;4.3535,.4879,0;-.74,-1.9373,0;-3.8983,.3641,0;-3.3806,-1.0431,0;.8707,1.0096,0;-.4326,-1.2595,0;-1.4602,1.2685,0;2.6011,-2.0142,0;-4.1699,3.8799,0;-3.5664,4.1038,0;-4.0224,1.4105,0;-4.5168,1.8213,0;-1.9581,2.7659,0;-2.0676,2.1322,0;-4.8672,2.9397,0;-2.4196,3.8444,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.5521,-3.3006,0;-2.4908,-3.6452,0;-1.8492,-3.9423,0;-1.7668,.4368,0;-1.2694,1.3043,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-2.8587,-2.4487,0;-3.2055,1.2705,0;
Duplicates	CHEMBL5191816_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p7.sdf