CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13750_t0 (11531)

Formula C₁₄H₁₆N₄O₃

MW 288.31

InChIKey HIGRLDNHDGYWQJ-RJQXFVHUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 0.5096

PSA 82.17

MR 77.798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 397.42967

PM7_Total_Energy_ev -3546.03397

PM7_Electronic_Energy_ev -22759.77213

PM7_Dipole_Debye 7.24942

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.53

PM7_LUMO_Energy_ev -8.121

PM7_COSMO_Area_square_ang 328.13

PM7_COSMO_Volue_cubic_ang 337.74

PM7_Electron_Affinity_ev 8.121

PM7_Ionization_Energy_ev 15.53

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -11.8255

PM7_Electronigativity_ev 11.8255

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 18.87467272911324

OPENEYE_Name (4~{E})-1-[[4-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carbaldehyde oxime

SMILES c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO

Canonical_SMILES O/N=C/c1cc[n+](cc1)COC[n+]1ccc(cc1)/C=N/O

InChI 1/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2/fC14H16N4O3/h19-20H/q+2

InChI_3D 1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2

AuxInfo 1/5/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s9;s10;;;w11;w12;s5d6s13;s7d8s14;s15;s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s13;s14;s14;s19;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;-.8675,6.5181,0;;0,8.0208,0;0,-1,0;0,9.0208,0;0,3.0104,0;0,5.0104,0;.866,-1.5,0;-.866,9.5208,0;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;-.433,-1.25,0;.433,9.2708,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;1.299,-2.75,0;-1.299,10.7708,0;

Duplicates DB13750_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t0.sdf

Formula	C₁₄H₁₆N₄O₃
MW	288.31
InChIKey	HIGRLDNHDGYWQJ-RJQXFVHUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	0.5096
PSA	82.17
MR	77.798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	397.42967
PM7_Total_Energy_ev	-3546.03397
PM7_Electronic_Energy_ev	-22759.77213
PM7_Dipole_Debye	7.24942
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.53
PM7_LUMO_Energy_ev	-8.121
PM7_COSMO_Area_square_ang	328.13
PM7_COSMO_Volue_cubic_ang	337.74
PM7_Electron_Affinity_ev	8.121
PM7_Ionization_Energy_ev	15.53
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-11.8255
PM7_Electronigativity_ev	11.8255
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	18.87467272911324
OPENEYE_Name	(4~{E})-1-[[4-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carbaldehyde oxime
SMILES	c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO
Canonical_SMILES	O/N=C/c1cc[n+](cc1)COC[n+]1ccc(cc1)/C=N/O
InChI	1/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2/fC14H16N4O3/h19-20H/q+2
InChI_3D	1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
AuxInfo	1/5/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNN+N+OOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s9;s10;;;w11;w12;s5d6s13;s7d8s14;s15;s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s13;s14;s14;s19;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;-.8675,6.5181,0;;0,8.0208,0;0,-1,0;0,9.0208,0;0,3.0104,0;0,5.0104,0;.866,-1.5,0;-.866,9.5208,0;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;-.433,-1.25,0;.433,9.2708,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;1.299,-2.75,0;-1.299,10.7708,0;
Duplicates	DB13750_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13750_t0.sdf