CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103893_p7 (4010)

Formula C₁₅H₁₉N₅O₃

MW 317.35

InChIKey ACYUZCPZMAAGRY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP 1.2956

PSA 118.06

MR 95.7571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.33244

PM7_Total_Energy_ev -3911.94953

PM7_Electronic_Energy_ev -29568.11558

PM7_Dipole_Debye 46.59273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.684

PM7_LUMO_Energy_ev -2.234

PM7_COSMO_Area_square_ang 324.04

PM7_COSMO_Volue_cubic_ang 372.6

PM7_Electron_Affinity_ev 2.234

PM7_Ionization_Energy_ev 6.684

PM7_Energy_Gap_ev 4.45

PM7_Global_Hardness_ev 2.225

PM7_Global_Softness_ev 0.449438202247191

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -0.55625

PM7_Electrophilicity_ev 4.468018202247191

OPENEYE_Name 6-amino-1-ethyl-4-oxo-7-piperazin-4-ium-1-yl-1,8-naphthyridine-3-carboxylate

SMILES c1c2c(nc(c1N)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CC1)c(c2)N

InChI 1/C15H19N5O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6,16H2,1H3,(H,22,23)/f/h17H

InChI_3D 1S/C15H19N5O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6,16H2,1H3,(H,22,23)/p+1

AuxInfo 1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,20,17,16,18,19,21,22,23/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNN+NNNOOO-HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;s14;d4s5;s10s11;s4s6s15;s5s12s13;s3;d7;d9;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s20;s20;s17;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.5143,-.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-3.1033,2.417,0;-1.5135,-1.3772,0;-1.9476,-.6279,0;-2.7829,2.9759,0;

Duplicates CHEMBL103893_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103893_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103893_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103893_p7.sdf

Formula	C₁₅H₁₉N₅O₃
MW	317.35
InChIKey	ACYUZCPZMAAGRY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	1.2956
PSA	118.06
MR	95.7571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.33244
PM7_Total_Energy_ev	-3911.94953
PM7_Electronic_Energy_ev	-29568.11558
PM7_Dipole_Debye	46.59273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.684
PM7_LUMO_Energy_ev	-2.234
PM7_COSMO_Area_square_ang	324.04
PM7_COSMO_Volue_cubic_ang	372.6
PM7_Electron_Affinity_ev	2.234
PM7_Ionization_Energy_ev	6.684
PM7_Energy_Gap_ev	4.45
PM7_Global_Hardness_ev	2.225
PM7_Global_Softness_ev	0.449438202247191
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-0.55625
PM7_Electrophilicity_ev	4.468018202247191
OPENEYE_Name	6-amino-1-ethyl-4-oxo-7-piperazin-4-ium-1-yl-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1N)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CC1)c(c2)N
InChI	1/C15H19N5O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6,16H2,1H3,(H,22,23)/f/h17H
InChI_3D	1S/C15H19N5O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6,16H2,1H3,(H,22,23)/p+1
AuxInfo	1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,20,17,16,18,19,21,22,23/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNN+NNNOOO-HHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;s14;d4s5;s10s11;s4s6s15;s5s12s13;s3;d7;d9;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s20;s20;s17;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.5143,-.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-3.1033,2.417,0;-1.5135,-1.3772,0;-1.9476,-.6279,0;-2.7829,2.9759,0;
Duplicates	CHEMBL103893_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103893_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103893_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103893_p7.sdf