CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15797_m2 (5183)

Formula C₁₄H₁₉N₄O

MW 259.33

InChIKey PZWYDZMWPANLMB-YHSKDTNENA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.1274

PSA 75.91

MR 75.3812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.41273

PM7_Total_Energy_ev -3009.68505

PM7_Electronic_Energy_ev -21838.56552

PM7_Dipole_Debye 6.37467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.908

PM7_LUMO_Energy_ev -4.937

PM7_COSMO_Area_square_ang 283.53

PM7_COSMO_Volue_cubic_ang 323.2

PM7_Electron_Affinity_ev 4.937

PM7_Ionization_Energy_ev 12.908

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -8.9225

PM7_Electronigativity_ev 8.9225

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 9.987580761510475

OPENEYE_Name 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-methyl-pyridin-1-ium-3-yl]ethanol

SMILES c1cc(c([n+](c1)Cc2cnc(nc2N)C)C)CCO

Canonical_SMILES OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C

InChI 1/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1/f/h15H2

InChI_3D 1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1

AuxInfo 1/1/N:10,11,1,2,12,4,14,3,13,7,9,5,6,8,18,15,16,17,19/F:m/CRV:18+1/rA:38nCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;d5;s6;;s7;s9;s5;s6;s12;s3d9;d8s9;d4s7s13;s8;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;/rC:-.8675,.4975,0;;.8697,4.5142,0;-.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;.8675,1.5027,0;-.8653,4.5116,0;.0003,6.0153,0;2.3856,2.3732,0;-.004,7.0153,0;1.7328,-.0038,0;0,3.0104,0;2.5981,-.505,0;.8742,5.5191,0;-.8695,5.5116,0;0,2.0104,0;-1.7307,4.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;1.3024,4.2635,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.496,7.0175,0;-.0061,7.5153,0;-.504,7.0132,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.164,4.2598,0;-1.73,3.5104,0;3.8968,-.7569,0;

Duplicates ChEBI15797_m2;ChEBI72290

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15797_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15797_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15797_m2.sdf

Formula	C₁₄H₁₉N₄O
MW	259.33
InChIKey	PZWYDZMWPANLMB-YHSKDTNENA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.1274
PSA	75.91
MR	75.3812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.41273
PM7_Total_Energy_ev	-3009.68505
PM7_Electronic_Energy_ev	-21838.56552
PM7_Dipole_Debye	6.37467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.908
PM7_LUMO_Energy_ev	-4.937
PM7_COSMO_Area_square_ang	283.53
PM7_COSMO_Volue_cubic_ang	323.2
PM7_Electron_Affinity_ev	4.937
PM7_Ionization_Energy_ev	12.908
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-8.9225
PM7_Electronigativity_ev	8.9225
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	9.987580761510475
OPENEYE_Name	2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-methyl-pyridin-1-ium-3-yl]ethanol
SMILES	c1cc(c([n+](c1)Cc2cnc(nc2N)C)C)CCO
Canonical_SMILES	OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C
InChI	1/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1/f/h15H2
InChI_3D	1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
AuxInfo	1/1/N:10,11,1,2,12,4,14,3,13,7,9,5,6,8,18,15,16,17,19/F:m/CRV:18+1/rA:38nCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;d5;s6;;s7;s9;s5;s6;s12;s3d9;d8s9;d4s7s13;s8;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;/rC:-.8675,.4975,0;;.8697,4.5142,0;-.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;.8675,1.5027,0;-.8653,4.5116,0;.0003,6.0153,0;2.3856,2.3732,0;-.004,7.0153,0;1.7328,-.0038,0;0,3.0104,0;2.5981,-.505,0;.8742,5.5191,0;-.8695,5.5116,0;0,2.0104,0;-1.7307,4.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;1.3024,4.2635,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.496,7.0175,0;-.0061,7.5153,0;-.504,7.0132,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.164,4.2598,0;-1.73,3.5104,0;3.8968,-.7569,0;
Duplicates	ChEBI15797_m2;ChEBI72290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15797_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15797_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15797_m2.sdf