CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5592_m1_t1 (2376)

Formula C₁₅H₁₇N₅O₄

MW 331.33

InChIKey WHOZQHMGMFWECF-JYLKGYIRNA-O

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.2254

PSA 118.94

MR 86.5399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 394.91749

PM7_Total_Energy_ev -4162.56252

PM7_Electronic_Energy_ev -29641.08144

PM7_Dipole_Debye 5.89717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.031

PM7_LUMO_Energy_ev -8.272

PM7_COSMO_Area_square_ang 345.24

PM7_COSMO_Volue_cubic_ang 385.53

PM7_Electron_Affinity_ev 8.272

PM7_Ionization_Energy_ev 15.031

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -11.6515

PM7_Electronigativity_ev 11.6515

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 20.085434568723183

OPENEYE_Name 1-[[2,4-bis(nitrosomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide

SMILES c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2CN=O)CN=O

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

InChI 1/C15H16N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-7H,8-11H2,(H-,16,21)/q+1/p+1/fC15H17N5O4/h16H2/q+2

InChI_3D 1S/C15H16N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-7H,8-11H2,(H-,16,21)/q+1/p+1

AuxInfo 1/5/N:3,1,2,5,6,7,4,11,12,14,15,9,8,10,13,20,16,17,18,19,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/CRV:19+1,20+1,21-1/rA:41nCCCCCCCCCCCCCCCNNN+N+NOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s9;s10;s8;;;s11;s12;s5d6s14;s7d10s15;s13;d13;d16;d17;s14s15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s14;s14;s15;s15;s20;s20;/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;;0,8.0208,0;-.8675,6.5181,0;0,9.0208,0;-1.735,6.0207,0;0,-1,0;0,3.0104,0;0,5.0104,0;0,10.0208,0;-2.6025,5.5232,0;0,2.0104,0;0,6.0104,0;.866,-1.5,0;-.866,-1.5,0;-.866,10.5208,0;-2.6054,4.5232,0;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;-.5,9.0208,0;.5,9.0208,0;-1.4863,5.5869,0;-1.9837,6.4544,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;1.299,-1.25,0;.866,-2,0;

Duplicates ChEBI5592_m1_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t1.sdf

Formula	C₁₅H₁₇N₅O₄
MW	331.33
InChIKey	WHOZQHMGMFWECF-JYLKGYIRNA-O
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.2254
PSA	118.94
MR	86.5399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	394.91749
PM7_Total_Energy_ev	-4162.56252
PM7_Electronic_Energy_ev	-29641.08144
PM7_Dipole_Debye	5.89717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.031
PM7_LUMO_Energy_ev	-8.272
PM7_COSMO_Area_square_ang	345.24
PM7_COSMO_Volue_cubic_ang	385.53
PM7_Electron_Affinity_ev	8.272
PM7_Ionization_Energy_ev	15.031
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-11.6515
PM7_Electronigativity_ev	11.6515
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	20.085434568723183
OPENEYE_Name	1-[[2,4-bis(nitrosomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
SMILES	c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2CN=O)CN=O
Canonical_SMILES	O=NCc1cc(CN=O)cc[n+]1COC[n+]1ccc(cc1)C(=O)N
InChI	1/C15H16N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-7H,8-11H2,(H-,16,21)/q+1/p+1/fC15H17N5O4/h16H2/q+2
InChI_3D	1S/C15H16N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-7H,8-11H2,(H-,16,21)/q+1/p+1
AuxInfo	1/5/N:3,1,2,5,6,7,4,11,12,14,15,9,8,10,13,20,16,17,18,19,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/CRV:19+1,20+1,21-1/rA:41nCCCCCCCCCCCCCCCNNN+N+NOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s9;s10;s8;;;s11;s12;s5d6s14;s7d10s15;s13;d13;d16;d17;s14s15;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s14;s14;s15;s15;s20;s20;/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;;0,8.0208,0;-.8675,6.5181,0;0,9.0208,0;-1.735,6.0207,0;0,-1,0;0,3.0104,0;0,5.0104,0;0,10.0208,0;-2.6025,5.5232,0;0,2.0104,0;0,6.0104,0;.866,-1.5,0;-.866,-1.5,0;-.866,10.5208,0;-2.6054,4.5232,0;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;-.5,9.0208,0;.5,9.0208,0;-1.4863,5.5869,0;-1.9837,6.4544,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;1.299,-1.25,0;.866,-2,0;
Duplicates	ChEBI5592_m1_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t1.sdf