CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16986_m1_t1 (6053)

Formula C₁₄H₁₈N₃O₂

MW 260.32

InChIKey PINBHFPAOLBYDE-BGVYECNCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.2573

PSA 69.86

MR 73.8025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.41239

PM7_Total_Energy_ev -3105.50224

PM7_Electronic_Energy_ev -21598.56336

PM7_Dipole_Debye 2.62637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.87

PM7_LUMO_Energy_ev -4.972

PM7_COSMO_Area_square_ang 285.93

PM7_COSMO_Volue_cubic_ang 320.22

PM7_Electron_Affinity_ev 4.972

PM7_Ionization_Energy_ev 12.87

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -8.921

PM7_Electronigativity_ev 8.921

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 10.07650557103064

OPENEYE_Name 5-[[3-(2-hydroxyethyl)-2-methyl-pyridin-1-ium-1-yl]methyl]-2-methyl-1~{H}-pyrimidin-6-one

SMILES c1cc(c([n+](c1)Cc2cnc([nH]c2=O)C)C)CCO

Canonical_SMILES OCCc1ccc[n+](c1C)Cc1cnc([nH]c1=O)C

InChI 1/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1/fC14H18N3O2/h16H/q+1

InChI_3D 1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1

AuxInfo 1/5/N:10,11,1,2,12,4,14,3,13,7,9,5,6,8,15,16,17,19,18/F:m/CRV:17+1,19-1/rA:37nCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;d5;s6;;s7;s9;s5;s6;s12;s3d9;s8s9;d4s7s13;d8;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s19;/rC:-.8675,.4975,0;;.8653,4.5116,0;-.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;.8675,1.5027,0;-.8697,4.5142,0;-.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;.8695,5.5116,0;-.8742,5.5191,0;0,2.0104,0;-1.735,4.0128,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;1.298,4.261,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.496,7.0175,0;.504,7.0132,0;.0061,7.5153,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-1.3068,5.7697,0;3.8968,-.7569,0;

Duplicates ChEBI16986_m1_t1;ChEBI57975_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t1.sdf

Formula	C₁₄H₁₈N₃O₂
MW	260.32
InChIKey	PINBHFPAOLBYDE-BGVYECNCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.2573
PSA	69.86
MR	73.8025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.41239
PM7_Total_Energy_ev	-3105.50224
PM7_Electronic_Energy_ev	-21598.56336
PM7_Dipole_Debye	2.62637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.87
PM7_LUMO_Energy_ev	-4.972
PM7_COSMO_Area_square_ang	285.93
PM7_COSMO_Volue_cubic_ang	320.22
PM7_Electron_Affinity_ev	4.972
PM7_Ionization_Energy_ev	12.87
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-8.921
PM7_Electronigativity_ev	8.921
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	10.07650557103064
OPENEYE_Name	5-[[3-(2-hydroxyethyl)-2-methyl-pyridin-1-ium-1-yl]methyl]-2-methyl-1~{H}-pyrimidin-6-one
SMILES	c1cc(c([n+](c1)Cc2cnc([nH]c2=O)C)C)CCO
Canonical_SMILES	OCCc1ccc[n+](c1C)Cc1cnc([nH]c1=O)C
InChI	1/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1/fC14H18N3O2/h16H/q+1
InChI_3D	1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1
AuxInfo	1/5/N:10,11,1,2,12,4,14,3,13,7,9,5,6,8,15,16,17,19,18/F:m/CRV:17+1,19-1/rA:37nCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;d5;s6;;s7;s9;s5;s6;s12;s3d9;s8s9;d4s7s13;d8;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s19;/rC:-.8675,.4975,0;;.8653,4.5116,0;-.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;.8675,1.5027,0;-.8697,4.5142,0;-.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;.8695,5.5116,0;-.8742,5.5191,0;0,2.0104,0;-1.735,4.0128,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;1.298,4.261,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.496,7.0175,0;.504,7.0132,0;.0061,7.5153,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-1.3068,5.7697,0;3.8968,-.7569,0;
Duplicates	ChEBI16986_m1_t1;ChEBI57975_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t1.sdf