CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07037_p0_t1 (6386)

Formula C₁₂H₁₅N₄O₃

MW 263.28

InChIKey MBZPCTWLFNYBND-AWXCTZKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 0.7539

PSA 118.61

MR 74.6116

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.11071

PM7_Total_Energy_ev -3296.73138

PM7_Electronic_Energy_ev -21712.0003

PM7_Dipole_Debye 26.90359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.181

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 281.71

PM7_COSMO_Volue_cubic_ang 302.15

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 11.181

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -7.6565

PM7_Electronigativity_ev 7.6565

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 8.316355830614272

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(5-nitro-8-quinolyl)amino]propyl]ammonium

SMILES c1cc2c(c(ccc2N(=O)=O)NCC(C[NH3+])O)nc1

Canonical_SMILES [NH3+]C[C@@H](CNc1ccc(c2c1nccc2)N(=O)=O)O

InChI 1/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/p+1/fC12H15N4O3/h13H/q+1

InChI_3D 1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,11,10,12,6,9,8,7,16,13,14,15,19,17,18/E:(18,19)/F:m/E:m/CRV:16.5/rA:34cCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s3d6;s4d7;;;s10s11;d5s7;s9s10;s8;s11;d15;d15;s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s14;s16;s16;s16;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7367,3.0185,0;3.4688,4.0185,0;2.6028,3.5185,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;4.3348,4.5185,0;1.7383,-1.9984,0;.0063,-2.0002,0;2.1028,4.3845,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.4867,3.4515,0;1.9867,2.5855,0;3.2188,4.4515,0;3.7188,3.5855,0;2.8528,3.0855,0;.4377,2.7685,0;4.0848,4.9515,0;4.5848,4.0855,0;4.7678,4.7685,0;1.6028,4.3845,0;

Duplicates DB07037_p0_t1;DB07037_p7_t0;DB07037_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t1.sdf

Formula	C₁₂H₁₅N₄O₃
MW	263.28
InChIKey	MBZPCTWLFNYBND-AWXCTZKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	0.7539
PSA	118.61
MR	74.6116
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.11071
PM7_Total_Energy_ev	-3296.73138
PM7_Electronic_Energy_ev	-21712.0003
PM7_Dipole_Debye	26.90359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.181
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	281.71
PM7_COSMO_Volue_cubic_ang	302.15
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	11.181
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-7.6565
PM7_Electronigativity_ev	7.6565
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	8.316355830614272
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(5-nitro-8-quinolyl)amino]propyl]ammonium
SMILES	c1cc2c(c(ccc2N(=O)=O)NCC(C[NH3+])O)nc1
Canonical_SMILES	[NH3+]C[C@@H](CNc1ccc(c2c1nccc2)N(=O)=O)O
InChI	1/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/p+1/fC12H15N4O3/h13H/q+1
InChI_3D	1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,11,10,12,6,9,8,7,16,13,14,15,19,17,18/E:(18,19)/F:m/E:m/CRV:16.5/rA:34cCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s3d6;s4d7;;;s10s11;d5s7;s9s10;s8;s11;d15;d15;s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s14;s16;s16;s16;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7367,3.0185,0;3.4688,4.0185,0;2.6028,3.5185,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;4.3348,4.5185,0;1.7383,-1.9984,0;.0063,-2.0002,0;2.1028,4.3845,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.4867,3.4515,0;1.9867,2.5855,0;3.2188,4.4515,0;3.7188,3.5855,0;2.8528,3.0855,0;.4377,2.7685,0;4.0848,4.9515,0;4.5848,4.0855,0;4.7678,4.7685,0;1.6028,4.3845,0;
Duplicates	DB07037_p0_t1;DB07037_p7_t0;DB07037_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t1.sdf