CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11374_m1 (9140)

Formula C₁₄H₁₉N₄

MW 243.33

InChIKey IPZFPROOBOUEIG-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

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 2.07

logP 2.2367

PSA 55.68

MR 74.0604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.87369

PM7_Total_Energy_ev -2714.37848

PM7_Electronic_Energy_ev -19398.89532

PM7_Dipole_Debye 10.81297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.971

PM7_LUMO_Energy_ev -5.201

PM7_COSMO_Area_square_ang 283.35

PM7_COSMO_Volue_cubic_ang 309.84

PM7_Electron_Affinity_ev 5.201

PM7_Ionization_Energy_ev 12.971

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -9.086

PM7_Electronigativity_ev 9.086

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 10.62489009009009

OPENEYE_Name 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propyl-pyrimidin-4-amine

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

Canonical_SMILES CCCc1ncc(c(n1)N)C[n+]1ccccc1C

InChI 1/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1/f/h15H2

InChI_3D 1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1

AuxInfo 1/1/N:11,10,14,1,2,13,3,5,4,12,7,6,9,8,18,15,16,17/F:m/CRV:18+1/rA:37nCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s6;;s7;;s6;s9;s11s13;s4d9;d8s9;d5s7s12;s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5142,0;-.8675,1.5027,0;0,4.0104,0;.8675,1.5027,0;-.8653,4.5116,0;.0003,6.0153,0;2.3856,2.3732,0;-.0126,9.0153,0;0,3.0104,0;-.004,7.0153,0;-.0083,8.0153,0;.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;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.4874,9.0174,0;-.5125,9.0132,0;-.0147,9.5153,0;.5,3.0104,0;-.5,3.0104,0;.496,7.0175,0;-.504,7.0132,0;-.5083,8.0132,0;.4917,8.0175,0;-2.164,4.2598,0;-1.73,3.5104,0;

Duplicates DB11374_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11374_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11374_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11374_m1.sdf

Formula	C₁₄H₁₉N₄
MW	243.33
InChIKey	IPZFPROOBOUEIG-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
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	2.07
logP	2.2367
PSA	55.68
MR	74.0604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.87369
PM7_Total_Energy_ev	-2714.37848
PM7_Electronic_Energy_ev	-19398.89532
PM7_Dipole_Debye	10.81297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.971
PM7_LUMO_Energy_ev	-5.201
PM7_COSMO_Area_square_ang	283.35
PM7_COSMO_Volue_cubic_ang	309.84
PM7_Electron_Affinity_ev	5.201
PM7_Ionization_Energy_ev	12.971
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-9.086
PM7_Electronigativity_ev	9.086
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	10.62489009009009
OPENEYE_Name	5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propyl-pyrimidin-4-amine
SMILES	c1cc[n+](c(c1)C)Cc2cnc(nc2N)CCC
Canonical_SMILES	CCCc1ncc(c(n1)N)C[n+]1ccccc1C
InChI	1/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1/f/h15H2
InChI_3D	1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1
AuxInfo	1/1/N:11,10,14,1,2,13,3,5,4,12,7,6,9,8,18,15,16,17/F:m/CRV:18+1/rA:37nCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s6;;s7;;s6;s9;s11s13;s4d9;d8s9;d5s7s12;s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;.8697,4.5142,0;-.8675,1.5027,0;0,4.0104,0;.8675,1.5027,0;-.8653,4.5116,0;.0003,6.0153,0;2.3856,2.3732,0;-.0126,9.0153,0;0,3.0104,0;-.004,7.0153,0;-.0083,8.0153,0;.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;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.4874,9.0174,0;-.5125,9.0132,0;-.0147,9.5153,0;.5,3.0104,0;-.5,3.0104,0;.496,7.0175,0;-.504,7.0132,0;-.5083,8.0132,0;.4917,8.0175,0;-2.164,4.2598,0;-1.73,3.5104,0;
Duplicates	DB11374_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11374_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11374_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11374_m1.sdf