CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190962 (104832)

Formula C₂₀H₂₅ClN₄O

MW 372.9

InChIKey ROGUAPYLUCHQGK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

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 3.7

logP 4.4625

PSA 48.47

MR 114.193

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.91885

PM7_Total_Energy_ev -4101.16286

PM7_Electronic_Energy_ev -33018.24968

PM7_Dipole_Debye 3.41115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 393.51

PM7_COSMO_Volue_cubic_ang 451.6

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.5951188032048074

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-4-(3-chloro-2-pyridyl)piperazine-1-carboxamide

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc(cc3)C(C)(C)C)Cl

Canonical_SMILES O=C(N1CCN(CC1)c1ncccc1Cl)Nc1ccc(cc1)C(C)(C)C

InChI 1/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)/f/h23H

InChI_3D 1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)

AuxInfo 1/1/N:17,18,19,1,6,2,3,4,5,7,13,14,15,16,8,9,10,11,12,20,26,21,24,22,23,25/E:(1,2,3)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d10;;;;s13;s14;;;;s8s17s18s19;d7s11;s11s13s14;s12s15s16;s9s12;d12;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-.8675,.4975,0;6.0977,6.5001,0;6.9608,4.995,0;5.2257,6.0001,0;6.0887,4.495,0;;-.8675,1.5027,0;6.9608,5.995,0;5.2168,4.995,0;.8675,.4975,0;.8675,1.5027,0;4.3463,3.4975,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;8.3257,5.625,0;7.3309,7.36,0;8.6958,6.9899,0;7.8283,6.4925,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;1.7328,-.0038,0;-1.3001,.2469,0;6.0999,7.0001,0;7.3934,4.7444,0;4.7941,6.2526,0;6.0887,3.995,0;0,-.5,0;-1.3012,1.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;7.892,5.3763,0;8.7595,5.8737,0;8.5745,5.1912,0;7.7646,7.6087,0;6.8971,7.1113,0;7.0821,7.7937,0;8.9445,6.5562,0;8.4471,7.4237,0;9.1295,7.2386,0;3.917,4.7488,0;

Duplicates ChEBI190962

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190962.sdf

Formula	C₂₀H₂₅ClN₄O
MW	372.9
InChIKey	ROGUAPYLUCHQGK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
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	3.7
logP	4.4625
PSA	48.47
MR	114.193
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.91885
PM7_Total_Energy_ev	-4101.16286
PM7_Electronic_Energy_ev	-33018.24968
PM7_Dipole_Debye	3.41115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	393.51
PM7_COSMO_Volue_cubic_ang	451.6
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.5951188032048074
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-4-(3-chloro-2-pyridyl)piperazine-1-carboxamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc(cc3)C(C)(C)C)Cl
Canonical_SMILES	O=C(N1CCN(CC1)c1ncccc1Cl)Nc1ccc(cc1)C(C)(C)C
InChI	1/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
AuxInfo	1/1/N:17,18,19,1,6,2,3,4,5,7,13,14,15,16,8,9,10,11,12,20,26,21,24,22,23,25/E:(1,2,3)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d10;;;;s13;s14;;;;s8s17s18s19;d7s11;s11s13s14;s12s15s16;s9s12;d12;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-.8675,.4975,0;6.0977,6.5001,0;6.9608,4.995,0;5.2257,6.0001,0;6.0887,4.495,0;;-.8675,1.5027,0;6.9608,5.995,0;5.2168,4.995,0;.8675,.4975,0;.8675,1.5027,0;4.3463,3.4975,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;8.3257,5.625,0;7.3309,7.36,0;8.6958,6.9899,0;7.8283,6.4925,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;1.7328,-.0038,0;-1.3001,.2469,0;6.0999,7.0001,0;7.3934,4.7444,0;4.7941,6.2526,0;6.0887,3.995,0;0,-.5,0;-1.3012,1.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;7.892,5.3763,0;8.7595,5.8737,0;8.5745,5.1912,0;7.7646,7.6087,0;6.8971,7.1113,0;7.0821,7.7937,0;8.9445,6.5562,0;8.4471,7.4237,0;9.1295,7.2386,0;3.917,4.7488,0;
Duplicates	ChEBI190962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190962.sdf