CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08023_p7 (7545)

Formula C₁₈H₂₂N₅

MW 308.41

InChIKey HYNNWLVWJXWXFO-XMWFUHOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.7744

PSA 49.22

MR 93.3087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.16528

PM7_Total_Energy_ev -3431.46851

PM7_Electronic_Energy_ev -28069.43411

PM7_Dipole_Debye 12.20173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.283

PM7_LUMO_Energy_ev -4.655

PM7_COSMO_Area_square_ang 330.12

PM7_COSMO_Volue_cubic_ang 386.27

PM7_Electron_Affinity_ev 4.655

PM7_Ionization_Energy_ev 11.283

PM7_Energy_Gap_ev 6.628

PM7_Global_Hardness_ev 3.314

PM7_Global_Softness_ev 0.30175015087507545

PM7_Chemical_Potential_ev -7.969

PM7_Electronigativity_ev 7.969

PM7_Back_Donation_Energy_ev -0.8285

PM7_Electrophilicity_ev 9.58131578153289

OPENEYE_Name ~{N}-cyclohexyl-4-imidazo[1,2-a]pyridin-1-ium-3-yl-~{N}-methyl-pyrimidin-2-amine

SMILES c1cnc(nc1c2c[nH+]c3n2cccc3)N(C4CCCCC4)C

Canonical_SMILES CN(c1nccc(n1)c1c[nH]c2n1cccc2)C1CCCCC1

InChI 1/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3/p+1/fC18H22N5/h20H/q+1

InChI_3D 1S/C18H22N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14,20H,2-4,7-8H2,1H3

AuxInfo 1/1/N:18,12,13,14,9,10,15,16,8,1,2,11,3,17,4,5,6,7,20,19,21,23,22/E:(3,4)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCN+NNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;;;s6;d8;s9;d10;;s12;s12;s13;s14;s15s16;;s3d6;s2d7;d4s7;s5s6s11;s7s17s18;s1;s2;s3;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:3.9815,-2.4747,0;4.292,-3.4306,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;1.736,0,0;2.6421,-3.9666,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;-1.5159,-5.281,0;-.6699,-5.8143,0;-1.4829,-4.2816,0;.2181,-5.3432,0;-.5949,-3.8105,0;.2601,-4.3389,0;2.277,-5.6598,0;2.6938,.311,0;3.6239,-4.1813,0;2.3316,-3.0107,0;1.736,-1.0071,0;1.9708,-4.7078,0;4.3155,-2.1027,0;4.7814,-3.5332,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;-2.005,-5.1771,0;-1.7041,-5.7443,0;-1.0055,-6.1849,0;-.3628,-6.2089,0;-1.6374,-3.806,0;-1.978,-4.3516,0;.3712,-5.8192,0;.7136,-5.2761,0;-.2615,-3.4379,0;-.9031,-3.4168,0;.4469,-3.8752,0;1.801,-5.8129,0;2.753,-5.5067,0;2.4301,-6.1358,0;2.8483,.7865,0;

Duplicates DB08023_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p7.sdf

Formula	C₁₈H₂₂N₅
MW	308.41
InChIKey	HYNNWLVWJXWXFO-XMWFUHOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.7744
PSA	49.22
MR	93.3087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.16528
PM7_Total_Energy_ev	-3431.46851
PM7_Electronic_Energy_ev	-28069.43411
PM7_Dipole_Debye	12.20173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.283
PM7_LUMO_Energy_ev	-4.655
PM7_COSMO_Area_square_ang	330.12
PM7_COSMO_Volue_cubic_ang	386.27
PM7_Electron_Affinity_ev	4.655
PM7_Ionization_Energy_ev	11.283
PM7_Energy_Gap_ev	6.628
PM7_Global_Hardness_ev	3.314
PM7_Global_Softness_ev	0.30175015087507545
PM7_Chemical_Potential_ev	-7.969
PM7_Electronigativity_ev	7.969
PM7_Back_Donation_Energy_ev	-0.8285
PM7_Electrophilicity_ev	9.58131578153289
OPENEYE_Name	~{N}-cyclohexyl-4-imidazo[1,2-a]pyridin-1-ium-3-yl-~{N}-methyl-pyrimidin-2-amine
SMILES	c1cnc(nc1c2c[nH+]c3n2cccc3)N(C4CCCCC4)C
Canonical_SMILES	CN(c1nccc(n1)c1c[nH]c2n1cccc2)C1CCCCC1
InChI	1/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3/p+1/fC18H22N5/h20H/q+1
InChI_3D	1S/C18H22N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14,20H,2-4,7-8H2,1H3
AuxInfo	1/1/N:18,12,13,14,9,10,15,16,8,1,2,11,3,17,4,5,6,7,20,19,21,23,22/E:(3,4)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCN+NNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;;;s6;d8;s9;d10;;s12;s12;s13;s14;s15s16;;s3d6;s2d7;d4s7;s5s6s11;s7s17s18;s1;s2;s3;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:3.9815,-2.4747,0;4.292,-3.4306,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;1.736,0,0;2.6421,-3.9666,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;-1.5159,-5.281,0;-.6699,-5.8143,0;-1.4829,-4.2816,0;.2181,-5.3432,0;-.5949,-3.8105,0;.2601,-4.3389,0;2.277,-5.6598,0;2.6938,.311,0;3.6239,-4.1813,0;2.3316,-3.0107,0;1.736,-1.0071,0;1.9708,-4.7078,0;4.3155,-2.1027,0;4.7814,-3.5332,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;-2.005,-5.1771,0;-1.7041,-5.7443,0;-1.0055,-6.1849,0;-.3628,-6.2089,0;-1.6374,-3.806,0;-1.978,-4.3516,0;.3712,-5.8192,0;.7136,-5.2761,0;-.2615,-3.4379,0;-.9031,-3.4168,0;.4469,-3.8752,0;1.801,-5.8129,0;2.753,-5.5067,0;2.4301,-6.1358,0;2.8483,.7865,0;
Duplicates	DB08023_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p7.sdf