CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02603 (2882)

Formula C₁₃H₁₈N₄O

MW 246.31

InChIKey VPUIDVRYMVIXGO-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.0804

PSA 76.82

MR 71.5131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.32003

PM7_Total_Energy_ev -2879.6715

PM7_Electronic_Energy_ev -19684.89973

PM7_Dipole_Debye 3.76248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 280.37

PM7_COSMO_Volue_cubic_ang 299.56

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.281571807868694

OPENEYE_Name 4-(cyclohexylmethoxy)-1~{H}-imidazo[4,5-c]pyridin-6-amine

SMILES c1c2c(c(nc1N)OCC3CCCCC3)nc[nH]2

Canonical_SMILES Nc1nc(OCC2CCCCC2)c2c(c1)[nH]cn2

InChI 1/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)/f/h15H,14H2

InChI_3D 1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)

AuxInfo 1/1/N:7,8,9,10,11,1,13,2,12,4,5,3,6,17,16,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1;d3;;s7;s7;s8;s9;s10s11;s12;d2s3;d5s6;s2s4;s5;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s17;/rC:.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;3.931,-5.7709,0;2.9461,-5.5976,0;4.578,-5.0084,0;2.6047,-4.6522,0;4.2366,-4.0629,0;3.2482,-3.88,0;1.7332,-3.0042,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-.8675,.4975,0;.8674,-2.5037,0;.868,1.0079,0;3.7858,-.5036,0;4.3632,-6.0224,0;3.7593,-6.2405,0;2.9458,-6.0976,0;2.4536,-5.6837,0;5.0119,-4.7599,0;4.8977,-5.3928,0;2.1716,-4.902,0;2.2828,-4.2696,0;4.2398,-3.5629,0;4.7294,-3.9783,0;3.4214,-3.411,0;1.4829,-3.4371,0;1.9834,-2.5713,0;2.8483,.7865,0;-1.2998,.2462,0;-.8689,.9975,0;

Duplicates DB02603

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02603.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02603.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02603.sdf

Formula	C₁₃H₁₈N₄O
MW	246.31
InChIKey	VPUIDVRYMVIXGO-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.0804
PSA	76.82
MR	71.5131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.32003
PM7_Total_Energy_ev	-2879.6715
PM7_Electronic_Energy_ev	-19684.89973
PM7_Dipole_Debye	3.76248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	280.37
PM7_COSMO_Volue_cubic_ang	299.56
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.281571807868694
OPENEYE_Name	4-(cyclohexylmethoxy)-1~{H}-imidazo[4,5-c]pyridin-6-amine
SMILES	c1c2c(c(nc1N)OCC3CCCCC3)nc[nH]2
Canonical_SMILES	Nc1nc(OCC2CCCCC2)c2c(c1)[nH]cn2
InChI	1/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)/f/h15H,14H2
InChI_3D	1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)
AuxInfo	1/1/N:7,8,9,10,11,1,13,2,12,4,5,3,6,17,16,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1;d3;;s7;s7;s8;s9;s10s11;s12;d2s3;d5s6;s2s4;s5;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s17;/rC:.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;3.931,-5.7709,0;2.9461,-5.5976,0;4.578,-5.0084,0;2.6047,-4.6522,0;4.2366,-4.0629,0;3.2482,-3.88,0;1.7332,-3.0042,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;-.8675,.4975,0;.8674,-2.5037,0;.868,1.0079,0;3.7858,-.5036,0;4.3632,-6.0224,0;3.7593,-6.2405,0;2.9458,-6.0976,0;2.4536,-5.6837,0;5.0119,-4.7599,0;4.8977,-5.3928,0;2.1716,-4.902,0;2.2828,-4.2696,0;4.2398,-3.5629,0;4.7294,-3.9783,0;3.4214,-3.411,0;1.4829,-3.4371,0;1.9834,-2.5713,0;2.8483,.7865,0;-1.2998,.2462,0;-.8689,.9975,0;
Duplicates	DB02603
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02603.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02603.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02603.sdf