CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16986_m1_t0 (6052)

Formula C₁₄H₁₈N₃O₂

MW 260.32

InChIKey PINBHFPAOLBYDE-DQEPLPKONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.6696

PSA 70.12

MR 72.9998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.13058

PM7_Total_Energy_ev -3105.14483

PM7_Electronic_Energy_ev -21906.87371

PM7_Dipole_Debye 5.50365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.538

PM7_LUMO_Energy_ev -5.008

PM7_COSMO_Area_square_ang 280.5

PM7_COSMO_Volue_cubic_ang 319.67

PM7_Electron_Affinity_ev 5.008

PM7_Ionization_Energy_ev 13.538

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -9.273

PM7_Electronigativity_ev 9.273

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 10.080718522860492

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

SMILES c1cc(c([n+](c1)Cc2cnc(nc2O)C)C)CCO

Canonical_SMILES OCCc1ccc[n+](c1C)Cc1cnc(nc1O)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/h19H/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 1/1/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;d8s9;d4s7s13;s8;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;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;3.8968,-.7569,0;

Duplicates ChEBI16986_m1_t0;ChEBI57975_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t0.sdf

Formula	C₁₄H₁₈N₃O₂
MW	260.32
InChIKey	PINBHFPAOLBYDE-DQEPLPKONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.6696
PSA	70.12
MR	72.9998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.13058
PM7_Total_Energy_ev	-3105.14483
PM7_Electronic_Energy_ev	-21906.87371
PM7_Dipole_Debye	5.50365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.538
PM7_LUMO_Energy_ev	-5.008
PM7_COSMO_Area_square_ang	280.5
PM7_COSMO_Volue_cubic_ang	319.67
PM7_Electron_Affinity_ev	5.008
PM7_Ionization_Energy_ev	13.538
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-9.273
PM7_Electronigativity_ev	9.273
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	10.080718522860492
OPENEYE_Name	5-[[3-(2-hydroxyethyl)-2-methyl-pyridin-1-ium-1-yl]methyl]-2-methyl-pyrimidin-4-ol
SMILES	c1cc(c([n+](c1)Cc2cnc(nc2O)C)C)CCO
Canonical_SMILES	OCCc1ccc[n+](c1C)Cc1cnc(nc1O)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/h19H/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	1/1/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;d8s9;d4s7s13;s8;s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;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;3.8968,-.7569,0;
Duplicates	ChEBI16986_m1_t0;ChEBI57975_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16986_m1_t0.sdf