CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07037_p0_t0 (6385)

Formula C₁₂H₁₄N₄O₃

MW 262.27

InChIKey MBZPCTWLFNYBND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 2.0624

PSA 120.83

MR 71.7734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.38161

PM7_Total_Energy_ev -3290.06359

PM7_Electronic_Energy_ev -21165.84998

PM7_Dipole_Debye 5.91269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 282.43

PM7_COSMO_Volue_cubic_ang 300.86

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 3.440253441629956

OPENEYE_Name (2~{S})-1-amino-3-[(5-nitro-8-quinolyl)amino]propan-2-ol

SMILES c1cc2c(c(ccc2[N+](=O)[O-])NCC(CN)O)nc1

Canonical_SMILES NC[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

InChI_3D 1S/C12H15N4O3/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,(H,18,19)/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,10,11,12,6,8,9,7,14,13,15,16,19,17,18/E:(18,19)/CRV:16.5/rA:33cCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s3d7;s4d6;;;s10s11;d5s7;s10;s8s11;s9;s16;d16;s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s14;s14;s15;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;.8707,1.5185,0;.8707,-.4993,0;-1.7274,4.0185,0;.0047,3.0185,0;-.8614,3.5185,0;2.6125,1.5125,0;-2.5934,4.5185,0;.8707,2.5185,0;.8718,-1.4993,0;1.7383,-1.9984,0;.0063,-2.0002,0;-.3614,4.3845,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.9774,3.5855,0;-1.4774,4.4515,0;.2547,3.4515,0;-.2453,2.5855,0;-1.1114,3.0855,0;-3.0264,4.2685,0;-2.5934,5.0185,0;1.3037,2.7685,0;-.6114,4.8175,0;

Duplicates DB07037_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t0.sdf

Formula	C₁₂H₁₄N₄O₃
MW	262.27
InChIKey	MBZPCTWLFNYBND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	2.0624
PSA	120.83
MR	71.7734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.38161
PM7_Total_Energy_ev	-3290.06359
PM7_Electronic_Energy_ev	-21165.84998
PM7_Dipole_Debye	5.91269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	282.43
PM7_COSMO_Volue_cubic_ang	300.86
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	3.440253441629956
OPENEYE_Name	(2~{S})-1-amino-3-[(5-nitro-8-quinolyl)amino]propan-2-ol
SMILES	c1cc2c(c(ccc2[N+](=O)[O-])NCC(CN)O)nc1
Canonical_SMILES	NC[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
InChI_3D	1S/C12H15N4O3/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,(H,18,19)/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,10,11,12,6,8,9,7,14,13,15,16,19,17,18/E:(18,19)/CRV:16.5/rA:33cCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s3d7;s4d6;;;s10s11;d5s7;s10;s8s11;s9;s16;d16;s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s14;s14;s15;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;.8707,1.5185,0;.8707,-.4993,0;-1.7274,4.0185,0;.0047,3.0185,0;-.8614,3.5185,0;2.6125,1.5125,0;-2.5934,4.5185,0;.8707,2.5185,0;.8718,-1.4993,0;1.7383,-1.9984,0;.0063,-2.0002,0;-.3614,4.3845,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.9774,3.5855,0;-1.4774,4.4515,0;.2547,3.4515,0;-.2453,2.5855,0;-1.1114,3.0855,0;-3.0264,4.2685,0;-2.5934,5.0185,0;1.3037,2.7685,0;-.6114,4.8175,0;
Duplicates	DB07037_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07037_p0_t0.sdf