CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11222 (4798)

Formula C₁₁H₁₃N₄

MW 201.25

InChIKey SPQICHFDXHERAC-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.2842

PSA 55.68

MR 59.4804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.22004

PM7_Total_Energy_ev -2264.31991

PM7_Electronic_Energy_ev -14224.12629

PM7_Dipole_Debye 8.32382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.251

PM7_LUMO_Energy_ev -5.367

PM7_COSMO_Area_square_ang 234.18

PM7_COSMO_Volue_cubic_ang 244.71

PM7_Electron_Affinity_ev 5.367

PM7_Ionization_Energy_ev 13.251

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -9.309

PM7_Electronigativity_ev 9.309

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 10.991562785388128

OPENEYE_Name 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine

SMILES c1cc[n+](cc1)Cc2cnc(nc2N)C

Canonical_SMILES Cc1ncc(c(n1)N)C[n+]1ccccc1

InChI 1/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/f/h12H2

InChI_3D 1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1

AuxInfo 1/1/N:10,1,2,3,5,6,4,11,9,7,8,15,12,13,14/E:(3,4)(5,6)/F:m/E:m/CRV:15+1/rA:28nCCCCCCCCCCCNNN+NHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s7;;s9;s7;s4d9;d8s9;d5s6s11;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5142,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-.8653,4.5116,0;.0003,6.0153,0;-.004,7.0153,0;0,3.0104,0;.8742,5.5191,0;-.8695,5.5116,0;0,2.0104,0;-1.7307,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,4.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;.496,7.0175,0;-.0061,7.5153,0;-.504,7.0132,0;.5,3.0104,0;-.5,3.0104,0;-2.164,4.2598,0;-1.73,3.5104,0;

Duplicates ChEBI11222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11222.sdf

Formula	C₁₁H₁₃N₄
MW	201.25
InChIKey	SPQICHFDXHERAC-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.2842
PSA	55.68
MR	59.4804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.22004
PM7_Total_Energy_ev	-2264.31991
PM7_Electronic_Energy_ev	-14224.12629
PM7_Dipole_Debye	8.32382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.251
PM7_LUMO_Energy_ev	-5.367
PM7_COSMO_Area_square_ang	234.18
PM7_COSMO_Volue_cubic_ang	244.71
PM7_Electron_Affinity_ev	5.367
PM7_Ionization_Energy_ev	13.251
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-9.309
PM7_Electronigativity_ev	9.309
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	10.991562785388128
OPENEYE_Name	2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine
SMILES	c1cc[n+](cc1)Cc2cnc(nc2N)C
Canonical_SMILES	Cc1ncc(c(n1)N)C[n+]1ccccc1
InChI	1/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/f/h12H2
InChI_3D	1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1
AuxInfo	1/1/N:10,1,2,3,5,6,4,11,9,7,8,15,12,13,14/E:(3,4)(5,6)/F:m/E:m/CRV:15+1/rA:28nCCCCCCCCCCCNNN+NHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s7;;s9;s7;s4d9;d8s9;d5s6s11;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5142,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-.8653,4.5116,0;.0003,6.0153,0;-.004,7.0153,0;0,3.0104,0;.8742,5.5191,0;-.8695,5.5116,0;0,2.0104,0;-1.7307,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,4.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;.496,7.0175,0;-.0061,7.5153,0;-.504,7.0132,0;.5,3.0104,0;-.5,3.0104,0;-2.164,4.2598,0;-1.73,3.5104,0;
Duplicates	ChEBI11222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11222.sdf