CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5592_m1_t0 (2375)

Formula C₁₅H₁₇N₅O₄

MW 331.33

InChIKey SODKCPHRJDOHMI-RBMZWPFDNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 0.3088

PSA 125.26

MR 85.8929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 362.63324

PM7_Total_Energy_ev -4163.95096

PM7_Electronic_Energy_ev -29483.25285

PM7_Dipole_Debye 7.12008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.45

PM7_LUMO_Energy_ev -8.176

PM7_COSMO_Area_square_ang 347.08

PM7_COSMO_Volue_cubic_ang 380.5

PM7_Electron_Affinity_ev 8.176

PM7_Ionization_Energy_ev 15.45

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -11.813

PM7_Electronigativity_ev 11.813

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 19.184350976079187

OPENEYE_Name 1-[[4-[(~{E})-hydroxyiminomethyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide

SMILES c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO

Canonical_SMILES O/N=Cc1cc(/C=N/O)cc[n+]1COC[n+]1ccc(cc1)C(=O)N

InChI 1/C15H15N5O4/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/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2/fC15H17N5O4/h22-23H,16H2/q+2

InChI_3D 1S/C15H15N5O4/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/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2

AuxInfo 1/6/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+1,22-1/rA:41nCCCCCCCCCCCCCCCNNN+N+NOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s9;s10;s8;;;w11;w12;s5d6s14;s7d10s15;s13;d13;s16;s17;s14s15;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s15;s15;s20;s20;s22;s23;/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;-.866,9.5208,0;-1.7379,5.0207,0;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;.433,9.2708,0;-2.1673,6.2719,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;1.299,-1.25,0;.866,-2,0;-1.299,10.7708,0;-2.6069,4.0232,0;

Duplicates ChEBI5592_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t0.sdf

Formula	C₁₅H₁₇N₅O₄
MW	331.33
InChIKey	SODKCPHRJDOHMI-RBMZWPFDNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	0.3088
PSA	125.26
MR	85.8929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	362.63324
PM7_Total_Energy_ev	-4163.95096
PM7_Electronic_Energy_ev	-29483.25285
PM7_Dipole_Debye	7.12008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.45
PM7_LUMO_Energy_ev	-8.176
PM7_COSMO_Area_square_ang	347.08
PM7_COSMO_Volue_cubic_ang	380.5
PM7_Electron_Affinity_ev	8.176
PM7_Ionization_Energy_ev	15.45
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-11.813
PM7_Electronigativity_ev	11.813
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	19.184350976079187
OPENEYE_Name	1-[[4-[(~{E})-hydroxyiminomethyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
SMILES	c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO
Canonical_SMILES	O/N=Cc1cc(/C=N/O)cc[n+]1COC[n+]1ccc(cc1)C(=O)N
InChI	1/C15H15N5O4/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/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2/fC15H17N5O4/h22-23H,16H2/q+2
InChI_3D	1S/C15H15N5O4/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/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
AuxInfo	1/6/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+1,22-1/rA:41nCCCCCCCCCCCCCCCNNN+N+NOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s9;s10;s8;;;w11;w12;s5d6s14;s7d10s15;s13;d13;s16;s17;s14s15;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s15;s15;s20;s20;s22;s23;/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;-.866,9.5208,0;-1.7379,5.0207,0;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;.433,9.2708,0;-2.1673,6.2719,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;1.299,-1.25,0;.866,-2,0;-1.299,10.7708,0;-2.6069,4.0232,0;
Duplicates	ChEBI5592_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5592_m1_t0.sdf