CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08023_p0 (7544)

Formula C₁₈H₂₁N₅

MW 307.4

InChIKey HYNNWLVWJXWXFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.5602

PSA 46.32

MR 92.346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.24176

PM7_Total_Energy_ev -3424.29347

PM7_Electronic_Energy_ev -27830.29629

PM7_Dipole_Debye 4.95266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 326.14

PM7_COSMO_Volue_cubic_ang 382.47

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 2.6906427904370562

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

SMILES c1cnc(nc1c2cnc3n2cccc3)N(C4CCCCC4)C

Canonical_SMILES CN(c1nccc(n1)c1cnc2n1cccc2)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

InChI_3D 1S/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

AuxInfo 1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.3317,3.0092,0;2.6423,3.9651,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.0653,7.1615,0;4.4466,6.3758,0;6.0558,7.0242,0;4.8222,5.4434,0;6.4315,6.0918,0;5.8166,5.2967,0;5.9379,2.8889,0;2.6938,-.3126,0;3.6241,4.1796,0;3.9816,2.473,0;1.736,1.0058,0;5.2709,3.634,0;1.8428,2.9045,0;2.3067,4.3357,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;5.2198,7.637,0;4.6242,7.397,0;4.1131,6.7483,0;4.022,6.1117,0;6.5449,7.1282,0;6.0379,7.5239,0;4.3328,5.3409,0;4.8372,4.9437,0;6.7672,5.7213,0;6.8553,6.3572,0;6.2583,5.0624,0;6.3105,3.2223,0;5.5654,2.5554,0;6.2714,2.5163,0;

Duplicates DB08023_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p0.sdf

Formula	C₁₈H₂₁N₅
MW	307.4
InChIKey	HYNNWLVWJXWXFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.5602
PSA	46.32
MR	92.346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.24176
PM7_Total_Energy_ev	-3424.29347
PM7_Electronic_Energy_ev	-27830.29629
PM7_Dipole_Debye	4.95266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	326.14
PM7_COSMO_Volue_cubic_ang	382.47
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	2.6906427904370562
OPENEYE_Name	~{N}-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-~{N}-methyl-pyrimidin-2-amine
SMILES	c1cnc(nc1c2cnc3n2cccc3)N(C4CCCCC4)C
Canonical_SMILES	CN(c1nccc(n1)c1cnc2n1cccc2)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
InChI_3D	1S/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
AuxInfo	1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.3317,3.0092,0;2.6423,3.9651,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;5.0653,7.1615,0;4.4466,6.3758,0;6.0558,7.0242,0;4.8222,5.4434,0;6.4315,6.0918,0;5.8166,5.2967,0;5.9379,2.8889,0;2.6938,-.3126,0;3.6241,4.1796,0;3.9816,2.473,0;1.736,1.0058,0;5.2709,3.634,0;1.8428,2.9045,0;2.3067,4.3357,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;5.2198,7.637,0;4.6242,7.397,0;4.1131,6.7483,0;4.022,6.1117,0;6.5449,7.1282,0;6.0379,7.5239,0;4.3328,5.3409,0;4.8372,4.9437,0;6.7672,5.7213,0;6.8553,6.3572,0;6.2583,5.0624,0;6.3105,3.2223,0;5.5654,2.5554,0;6.2714,2.5163,0;
Duplicates	DB08023_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08023_p0.sdf