CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16845_p7 (13139)

Formula C₂₅H₃₂N₈O₄

MW 508.58

InChIKey BHKDKKZMPODMIQ-LLLHQCJKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.23

logP 1.19788

PSA 146.24

MR 148.922

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 276.25313

PM7_Total_Energy_ev -6157.76271

PM7_Electronic_Energy_ev -58558.98144

PM7_Dipole_Debye 26.60787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.872

PM7_LUMO_Energy_ev -6.253

PM7_COSMO_Area_square_ang 514.49

PM7_COSMO_Volue_cubic_ang 602.41

PM7_Electron_Affinity_ev 6.253

PM7_Ionization_Energy_ev 13.872

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -10.0625

PM7_Electronigativity_ev 10.0625

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 13.289658255676597

OPENEYE_Name ~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-1-ium-2-yl]-7-formyl-6-[[(4~{S})-4-methyl-2-oxo-piperazin-4-ium-1-yl]methyl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide

SMILES C(#N)c1c[nH+]c(cc1NCCOC)NC(=O)N2c3c(cc(c(n3)C=O)CN4C(=O)C[NH+](CC4)C)CCC2

Canonical_SMILES COCCNc1cc([nH+]cc1C#N)NC(=O)N1CCCc2c1nc(C=O)c(c2)CN1CC[N@@H+](CC1=O)C

InChI 1/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)/p+2/fC25H32N8O4/h27-28,30-31H/q+2

InChI_3D 1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)/p+2

AuxInfo 1/1/N:21,22,17,15,24,18,20,19,25,2,3,1,4,23,16,13,6,7,5,8,9,11,12,10,14,26,32,27,28,33,31,30,29,35,34,36,37/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d4;d2;s2;d3s5;d7;s6;s3;;s9;;s6;s12;s15;s17;;s19;;;s7;;s24;t1;s4d11;s9d10;s10s14s18;s12s19s23;s16s20s21;s8s24;s11s14;d12;d13;d14;s22s25;s2;s3;s4;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;s27;s31;/rC:1.7759,7.0201,0;.8707,-.4993,0;2.6272,4.5125,0;.8951,5.5226,0;1.7686,6.0201,0;1.7371,0,0;;2.6302,5.5125,0;0,1.0089,0;1.7414,1.0089,0;1.7538,4.015,0;-2.596,-.5014,0;-.8675,1.5063,0;2.6154,2.5125,0;2.6039,-.5053,0;-3.4657,-1.0052,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.7264,-2.0025,0;-2.5961,-2.5063,0;-5.1933,-1.7055,0;3.5226,10.0074,0;-.8653,-.5013,0;3.505,7.0074,0;3.5109,8.0074,0;1.7832,8.0201,0;.8833,4.5176,0;.8707,1.5185,0;2.6125,1.5125,0;-1.7306,-1.0025,0;-3.47,-2.0102,0;3.4991,6.0074,0;1.7509,3.015,0;-2.596,.4986,0;-.8705,2.5063,0;3.4829,3.01,0;3.5167,9.0074,0;.8712,-.9993,0;3.0591,4.2606,0;.4643,5.7764,0;-1.2998,1.2551,0;2.923,-.8903,0;2.2806,-.8867,0;-3.6365,-.5353,0;-3.9583,-1.0909,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-1.5542,-2.472,0;-1.2342,-1.9141,0;-2.9154,-2.8911,0;-2.2734,-2.8883,0;-5.1062,-1.2132,0;-5.2803,-2.1979,0;-5.6856,-1.6185,0;3.0226,10.0103,0;4.0226,10.0044,0;3.5255,10.5074,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.005,7.0045,0;3.005,7.0104,0;3.0109,8.0103,0;4.0109,8.0045,0;3.9307,5.7549,0;1.3171,2.7663,0;.4488,4.2701,0;-3.6394,-2.4806,0;

Duplicates DB16845_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16845_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16845_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16845_p7.sdf

Formula	C₂₅H₃₂N₈O₄
MW	508.58
InChIKey	BHKDKKZMPODMIQ-LLLHQCJKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.23
logP	1.19788
PSA	146.24
MR	148.922
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	276.25313
PM7_Total_Energy_ev	-6157.76271
PM7_Electronic_Energy_ev	-58558.98144
PM7_Dipole_Debye	26.60787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.872
PM7_LUMO_Energy_ev	-6.253
PM7_COSMO_Area_square_ang	514.49
PM7_COSMO_Volue_cubic_ang	602.41
PM7_Electron_Affinity_ev	6.253
PM7_Ionization_Energy_ev	13.872
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-10.0625
PM7_Electronigativity_ev	10.0625
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	13.289658255676597
OPENEYE_Name	~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-1-ium-2-yl]-7-formyl-6-[[(4~{S})-4-methyl-2-oxo-piperazin-4-ium-1-yl]methyl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
SMILES	C(#N)c1c[nH+]c(cc1NCCOC)NC(=O)N2c3c(cc(c(n3)C=O)CN4C(=O)C[NH+](CC4)C)CCC2
Canonical_SMILES	COCCNc1cc([nH+]cc1C#N)NC(=O)N1CCCc2c1nc(C=O)c(c2)CN1CC[N@@H+](CC1=O)C
InChI	1/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)/p+2/fC25H32N8O4/h27-28,30-31H/q+2
InChI_3D	1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)/p+2
AuxInfo	1/1/N:21,22,17,15,24,18,20,19,25,2,3,1,4,23,16,13,6,7,5,8,9,11,12,10,14,26,32,27,28,33,31,30,29,35,34,36,37/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d4;d2;s2;d3s5;d7;s6;s3;;s9;;s6;s12;s15;s17;;s19;;;s7;;s24;t1;s4d11;s9d10;s10s14s18;s12s19s23;s16s20s21;s8s24;s11s14;d12;d13;d14;s22s25;s2;s3;s4;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;s27;s31;/rC:1.7759,7.0201,0;.8707,-.4993,0;2.6272,4.5125,0;.8951,5.5226,0;1.7686,6.0201,0;1.7371,0,0;;2.6302,5.5125,0;0,1.0089,0;1.7414,1.0089,0;1.7538,4.015,0;-2.596,-.5014,0;-.8675,1.5063,0;2.6154,2.5125,0;2.6039,-.5053,0;-3.4657,-1.0052,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.7264,-2.0025,0;-2.5961,-2.5063,0;-5.1933,-1.7055,0;3.5226,10.0074,0;-.8653,-.5013,0;3.505,7.0074,0;3.5109,8.0074,0;1.7832,8.0201,0;.8833,4.5176,0;.8707,1.5185,0;2.6125,1.5125,0;-1.7306,-1.0025,0;-3.47,-2.0102,0;3.4991,6.0074,0;1.7509,3.015,0;-2.596,.4986,0;-.8705,2.5063,0;3.4829,3.01,0;3.5167,9.0074,0;.8712,-.9993,0;3.0591,4.2606,0;.4643,5.7764,0;-1.2998,1.2551,0;2.923,-.8903,0;2.2806,-.8867,0;-3.6365,-.5353,0;-3.9583,-1.0909,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-1.5542,-2.472,0;-1.2342,-1.9141,0;-2.9154,-2.8911,0;-2.2734,-2.8883,0;-5.1062,-1.2132,0;-5.2803,-2.1979,0;-5.6856,-1.6185,0;3.0226,10.0103,0;4.0226,10.0044,0;3.5255,10.5074,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.005,7.0045,0;3.005,7.0104,0;3.0109,8.0103,0;4.0109,8.0045,0;3.9307,5.7549,0;1.3171,2.7663,0;.4488,4.2701,0;-3.6394,-2.4806,0;
Duplicates	DB16845_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16845_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16845_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16845_p7.sdf