CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103350_p0_t1 (3456)

Formula C₁₆H₁₉N₅O₅

MW 361.36

InChIKey RMVVPXBMEBRLII-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP 1.5149

PSA 125.69

MR 105.076

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.97234

PM7_Total_Energy_ev -4622.39604

PM7_Electronic_Energy_ev -36123.55662

PM7_Dipole_Debye 45.74639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.044

PM7_LUMO_Energy_ev -2.514

PM7_COSMO_Area_square_ang 353.21

PM7_COSMO_Volue_cubic_ang 414.9

PM7_Electron_Affinity_ev 2.514

PM7_Ionization_Energy_ev 7.044

PM7_Energy_Gap_ev 4.53

PM7_Global_Hardness_ev 2.265

PM7_Global_Softness_ev 0.44150110375275936

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -0.56625

PM7_Electrophilicity_ev 5.041686754966888

OPENEYE_Name 1-ethyl-7-(4-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylate

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

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

InChI 1/C16H19N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)/f/h18H

InChI_3D 1S/C16H19N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)/p+1

AuxInfo 1/1/N:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,17,21,18,19,20,23,22,24,25,26/E:(4,5)(6,7)(23,24)(25,26)/F:m/E:m/CRV:21.5/rA:45nCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;d4s5;s4s6s16;s5s10s11;s3;s12s13s15;s9;d7;d9;d20;d20;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-4.3333,2.194,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.5143,-.8772,0;-2.6114,2.5063,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-1.5128,-1.8772,0;-2.381,-.3785,0;.8712,-.9993,0;3.9191,1.2491,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;

Duplicates CHEMBL103350_p0_t1;CHEMBL103350_p7_t0;CHEMBL103350_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t1.sdf

Formula	C₁₆H₁₉N₅O₅
MW	361.36
InChIKey	RMVVPXBMEBRLII-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	1.5149
PSA	125.69
MR	105.076
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.97234
PM7_Total_Energy_ev	-4622.39604
PM7_Electronic_Energy_ev	-36123.55662
PM7_Dipole_Debye	45.74639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.044
PM7_LUMO_Energy_ev	-2.514
PM7_COSMO_Area_square_ang	353.21
PM7_COSMO_Volue_cubic_ang	414.9
PM7_Electron_Affinity_ev	2.514
PM7_Ionization_Energy_ev	7.044
PM7_Energy_Gap_ev	4.53
PM7_Global_Hardness_ev	2.265
PM7_Global_Softness_ev	0.44150110375275936
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-0.56625
PM7_Electrophilicity_ev	5.041686754966888
OPENEYE_Name	1-ethyl-7-(4-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1N(=O)=O)N3CC[NH+](CC3)C)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](CC1)C)c(c2)N(=O)=O
InChI	1/C16H19N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)/f/h18H
InChI_3D	1S/C16H19N5O5/c1-3-19-9-11(16(23)24)13(22)10-8-12(21(25)26)15(17-14(10)19)20-6-4-18(2)5-7-20/h8-9H,3-7H2,1-2H3,(H,23,24)/p+1
AuxInfo	1/1/N:14,15,16,12,13,10,11,1,6,2,8,3,7,4,5,9,17,21,18,19,20,23,22,24,25,26/E:(4,5)(6,7)(23,24)(25,26)/F:m/E:m/CRV:21.5/rA:45nCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;;s14;d4s5;s4s6s16;s5s10s11;s3;s12s13s15;s9;d7;d9;d20;d20;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-4.3333,2.194,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.5143,-.8772,0;-2.6114,2.5063,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-1.5128,-1.8772,0;-2.381,-.3785,0;.8712,-.9993,0;3.9191,1.2491,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;
Duplicates	CHEMBL103350_p0_t1;CHEMBL103350_p7_t0;CHEMBL103350_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103350_p0_t1.sdf