CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199197 (2542149)

Formula C₁₈H₂₂N₄O₂

MW 326.4

InChIKey HNIIYJYUNDTORU-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.437

PSA 71.11

MR 94.3567

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.80929

PM7_Total_Energy_ev -3841.40213

PM7_Electronic_Energy_ev -28554.75986

PM7_Dipole_Debye 4.35809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 359.95

PM7_COSMO_Volue_cubic_ang 398.91

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.9415261730723885

OPENEYE_Name cyclopropyl-[4-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxymethyl]-1-piperidyl]methanone

SMILES c1cc(ncc1OCC2CCN(CC2)C(=O)C3CC3)c4ccn[nH]4

Canonical_SMILES O=C(N1CCC(CC1)COc1ccc(nc1)c1ccn[nH]1)C1CC1

InChI 1/C18H22N4O2/c23-18(14-1-2-14)22-9-6-13(7-10-22)12-24-15-3-4-16(19-11-15)17-5-8-20-21-17/h3-5,8,11,13-14H,1-2,6-7,9-10,12H2,(H,20,21)/f/h21H

InChI_3D 1S/C18H22N4O2/c23-18(14-1-2-14)22-9-6-13(7-10-22)12-24-15-3-4-16(19-11-15)17-5-8-20-21-17/h3-5,8,11,13-14H,1-2,6-7,9-10,12H2,(H,20,21)

AuxInfo 1/1/N:10,11,1,2,3,12,13,4,14,15,5,18,17,16,6,7,8,9,19,20,21,22,23,24/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;;s10;;;s12;s13;s9s10s11;s12s13;s17;s5d7;d4;s8s20;s9s14s15;d9;s6s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s21;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;7.0808,.8436,0;8.4092,.0765,0;8.0671,-.8631,0;4.7573,2.1354,0;4.4552,.4269,0;5.7472,1.9604,0;5.4451,.2519,0;7.4223,-.0963,0;4.1164,1.3678,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;6.096,1.0177,0;7.7239,1.6093,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;8.9016,-.0105,0;8.4096,.5765,0;7.7459,-1.2463,0;8.5002,-1.113,0;4.3239,2.3848,0;4.9281,2.6053,0;4.4545,-.0731,0;3.9626,.3413,0;5.7464,2.4604,0;6.2393,2.0489,0;5.877,0,0;5.2729,-.2175,0;6.9894,-.3464,0;3.7948,1.7507,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;

Duplicates CHEMBL5199197

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199197.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199197.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199197.sdf

Formula	C₁₈H₂₂N₄O₂
MW	326.4
InChIKey	HNIIYJYUNDTORU-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.437
PSA	71.11
MR	94.3567
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.80929
PM7_Total_Energy_ev	-3841.40213
PM7_Electronic_Energy_ev	-28554.75986
PM7_Dipole_Debye	4.35809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	359.95
PM7_COSMO_Volue_cubic_ang	398.91
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.9415261730723885
OPENEYE_Name	cyclopropyl-[4-[[6-(1~{H}-pyrazol-5-yl)-3-pyridyl]oxymethyl]-1-piperidyl]methanone
SMILES	c1cc(ncc1OCC2CCN(CC2)C(=O)C3CC3)c4ccn[nH]4
Canonical_SMILES	O=C(N1CCC(CC1)COc1ccc(nc1)c1ccn[nH]1)C1CC1
InChI	1/C18H22N4O2/c23-18(14-1-2-14)22-9-6-13(7-10-22)12-24-15-3-4-16(19-11-15)17-5-8-20-21-17/h3-5,8,11,13-14H,1-2,6-7,9-10,12H2,(H,20,21)/f/h21H
InChI_3D	1S/C18H22N4O2/c23-18(14-1-2-14)22-9-6-13(7-10-22)12-24-15-3-4-16(19-11-15)17-5-8-20-21-17/h3-5,8,11,13-14H,1-2,6-7,9-10,12H2,(H,20,21)
AuxInfo	1/1/N:10,11,1,2,3,12,13,4,14,15,5,18,17,16,6,7,8,9,19,20,21,22,23,24/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;d3s7;;;s10;;;s12;s13;s9s10s11;s12s13;s17;s5d7;d4;s8s20;s9s14s15;d9;s6s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s21;/rC:;-.8675,.4975,0;-2.6482,1.589,0;-3.3184,2.3311,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;7.0808,.8436,0;8.4092,.0765,0;8.0671,-.8631,0;4.7573,2.1354,0;4.4552,.4269,0;5.7472,1.9604,0;5.4451,.2519,0;7.4223,-.0963,0;4.1164,1.3678,0;2.5995,.495,0;0,2.0104,0;-2.8248,3.2012,0;-1.8414,2.996,0;6.096,1.0177,0;7.7239,1.6093,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;-2.7508,1.0996,0;-3.8155,2.2765,0;1.3012,1.7514,0;8.9016,-.0105,0;8.4096,.5765,0;7.7459,-1.2463,0;8.5002,-1.113,0;4.3239,2.3848,0;4.9281,2.6053,0;4.4545,-.0731,0;3.9626,.3413,0;5.7464,2.4604,0;6.2393,2.0489,0;5.877,0,0;5.2729,-.2175,0;6.9894,-.3464,0;3.7948,1.7507,0;2.8489,.0616,0;2.3502,.9284,0;-1.4708,3.3316,0;
Duplicates	CHEMBL5199197
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199197.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199197.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199197.sdf