CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13750_t1 (11532)

Formula C₁₄H₁₆N₄O₃

MW 288.31

InChIKey KJGQDOYSFATUHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 1.4262

PSA 75.85

MR 78.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 432.89764

PM7_Total_Energy_ev -3544.49708

PM7_Electronic_Energy_ev -23135.50558

PM7_Dipole_Debye 12.17361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.031

PM7_LUMO_Energy_ev -8.173

PM7_COSMO_Area_square_ang 329.55

PM7_COSMO_Volue_cubic_ang 346.31

PM7_Electron_Affinity_ev 8.173

PM7_Ionization_Energy_ev 15.031

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -11.602

PM7_Electronigativity_ev 11.602

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 19.627647127442405

OPENEYE_Name 4-(nitrosomethyl)-1-[[4-(nitrosomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium

SMILES c1c[n+](ccc1CN=O)COC[n+]2ccc(cc2)CN=O

Canonical_SMILES O=NCc1cc[n+](cc1)COC[n+]1ccc(cc1)CN=O

InChI 1/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2

InChI_3D 1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,17,18,19,20,21/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:17+1,18+1/rA:37nCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s9;s10;;;s11;s12;s5d6s13;s7d8s14;d15;d16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,7.5233,0;-.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.5181,0;-.8675,6.5181,0;;0,8.0208,0;0,-1,0;0,9.0208,0;0,3.0104,0;0,5.0104,0;0,-2,0;0,10.0208,0;0,2.0104,0;0,6.0104,0;.866,-2.5,0;-.866,10.5208,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.7739,0;-1.3001,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,6.2694,0;-1.3012,6.2694,0;.5,-1,0;-.5,-1,0;-.5,9.0208,0;.5,9.0208,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates DB13750_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t1.sdf

Formula	C₁₄H₁₆N₄O₃
MW	288.31
InChIKey	KJGQDOYSFATUHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	1.4262
PSA	75.85
MR	78.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	432.89764
PM7_Total_Energy_ev	-3544.49708
PM7_Electronic_Energy_ev	-23135.50558
PM7_Dipole_Debye	12.17361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.031
PM7_LUMO_Energy_ev	-8.173
PM7_COSMO_Area_square_ang	329.55
PM7_COSMO_Volue_cubic_ang	346.31
PM7_Electron_Affinity_ev	8.173
PM7_Ionization_Energy_ev	15.031
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-11.602
PM7_Electronigativity_ev	11.602
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	19.627647127442405
OPENEYE_Name	4-(nitrosomethyl)-1-[[4-(nitrosomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium
SMILES	c1c[n+](ccc1CN=O)COC[n+]2ccc(cc2)CN=O
Canonical_SMILES	O=NCc1cc[n+](cc1)COC[n+]1ccc(cc1)CN=O
InChI	1/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
InChI_3D	1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,15,16,17,18,19,20,21/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:17+1,18+1/rA:37nCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s9;s10;;;s11;s12;s5d6s13;s7d8s14;d15;d16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,7.5233,0;-.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.5181,0;-.8675,6.5181,0;;0,8.0208,0;0,-1,0;0,9.0208,0;0,3.0104,0;0,5.0104,0;0,-2,0;0,10.0208,0;0,2.0104,0;0,6.0104,0;.866,-2.5,0;-.866,10.5208,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.7739,0;-1.3001,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,6.2694,0;-1.3012,6.2694,0;.5,-1,0;-.5,-1,0;-.5,9.0208,0;.5,9.0208,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	DB13750_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t1.sdf