CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13417_p7 (11166)

Formula C₁₀H₁₅N₄O₂

MW 223.25

InChIKey GVTLAVKAVSKBKK-IENXJISXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.0391

PSA 68.55

MR 61.0009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.34239

PM7_Total_Energy_ev -2758.68243

PM7_Electronic_Energy_ev -17404.69477

PM7_Dipole_Debye 6.4155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.639

PM7_LUMO_Energy_ev -4.55

PM7_COSMO_Area_square_ang 245.51

PM7_COSMO_Volue_cubic_ang 264.03

PM7_Electron_Affinity_ev 4.55

PM7_Ionization_Energy_ev 13.639

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -9.0945

PM7_Electronigativity_ev 9.0945

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 9.100003328198921

OPENEYE_Name ~{N}-(morpholin-4-ium-4-ylmethyl)pyrazine-2-carboxamide

SMILES c1cnc(cn1)C(=O)NC[NH+]2CCOCC2

Canonical_SMILES O=C(c1nccnc1)NC[NH+]1CCOCC1

InChI 1/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)/p+1/fC10H15N4O2/h13-14H/q+1

InChI_3D 1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)/p+1

AuxInfo 1/1/N:1,2,6,7,8,9,3,10,4,5,11,12,14,13,15,16/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHH/rB:d1;;s3;s4;;;s6;s7;;s1d3;s2d4;s6s7s10;s5s10;d5;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s13;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;5.6327,4.6374,0;5.3282,2.9293,0;6.6223,4.4609,0;6.3178,2.7529,0;3.4726,3.0001,0;.8674,-.4976,0;.8674,1.5126,0;4.9907,3.8707,0;2.6052,2.5026,0;3.4668,1.0001,0;6.9699,3.5178,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.1997,4.8874,0;5.8042,5.1071,0;5.3267,2.4293,0;4.8354,2.8444,0;6.6223,4.9609,0;7.1146,4.5488,0;6.7493,2.5004,0;6.1449,2.2837,0;3.7214,2.5664,0;3.2239,3.4338,0;2.1729,2.7538,0;4.6697,4.254,0;

Duplicates DB13417_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p7.sdf

Formula	C₁₀H₁₅N₄O₂
MW	223.25
InChIKey	GVTLAVKAVSKBKK-IENXJISXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.0391
PSA	68.55
MR	61.0009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.34239
PM7_Total_Energy_ev	-2758.68243
PM7_Electronic_Energy_ev	-17404.69477
PM7_Dipole_Debye	6.4155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.639
PM7_LUMO_Energy_ev	-4.55
PM7_COSMO_Area_square_ang	245.51
PM7_COSMO_Volue_cubic_ang	264.03
PM7_Electron_Affinity_ev	4.55
PM7_Ionization_Energy_ev	13.639
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-9.0945
PM7_Electronigativity_ev	9.0945
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	9.100003328198921
OPENEYE_Name	~{N}-(morpholin-4-ium-4-ylmethyl)pyrazine-2-carboxamide
SMILES	c1cnc(cn1)C(=O)NC[NH+]2CCOCC2
Canonical_SMILES	O=C(c1nccnc1)NC[NH+]1CCOCC1
InChI	1/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)/p+1/fC10H15N4O2/h13-14H/q+1
InChI_3D	1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)/p+1
AuxInfo	1/1/N:1,2,6,7,8,9,3,10,4,5,11,12,14,13,15,16/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHH/rB:d1;;s3;s4;;;s6;s7;;s1d3;s2d4;s6s7s10;s5s10;d5;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s13;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;5.6327,4.6374,0;5.3282,2.9293,0;6.6223,4.4609,0;6.3178,2.7529,0;3.4726,3.0001,0;.8674,-.4976,0;.8674,1.5126,0;4.9907,3.8707,0;2.6052,2.5026,0;3.4668,1.0001,0;6.9699,3.5178,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.1997,4.8874,0;5.8042,5.1071,0;5.3267,2.4293,0;4.8354,2.8444,0;6.6223,4.9609,0;7.1146,4.5488,0;6.7493,2.5004,0;6.1449,2.2837,0;3.7214,2.5664,0;3.2239,3.4338,0;2.1729,2.7538,0;4.6697,4.254,0;
Duplicates	DB13417_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p7.sdf