CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188640 (102948)

Formula C₁₅H₂₃ClN₄O₂

MW 326.83

InChIKey YFXIKEZOBJFVAQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.4495

PSA 70.83

MR 95.6946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.70398

PM7_Total_Energy_ev -3754.54412

PM7_Electronic_Energy_ev -28436.90143

PM7_Dipole_Debye 4.6174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 351.46

PM7_COSMO_Volue_cubic_ang 395

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 2.430496278152437

OPENEYE_Name 4-amino-5-chloro-~{N}-[(1~{R},2~{R})-1,2-diethylpyrazolidin-4-yl]-2-methoxy-benzamide

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NC2CN(N(C2)CC)CC

Canonical_SMILES CCN1CC(CN1CC)NC(=O)c1cc(Cl)c(cc1OC)N

InChI 1/C15H23ClN4O2/c1-4-19-8-10(9-20(19)5-2)18-15(21)11-6-12(16)13(17)7-14(11)22-3/h6-7,10H,4-5,8-9,17H2,1-3H3,(H,18,21)/f/h18H

InChI_3D 1S/C15H23ClN4O2/c1-4-19-8-10(9-20(19)5-2)18-15(21)11-6-12(16)13(17)7-14(11)22-3/h6-7,10H,4-5,8-9,17H2,1-3H3,(H,18,21)

AuxInfo 1/1/N:11,12,13,14,15,1,2,8,9,10,3,6,4,5,7,22,18,19,16,17,20,21/E:(1,2)(4,5)(8,9)(19,20)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;s8s9;;;;s11;s12;s8s14;s9s15s16;s4;s7s10;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s18;s19;/rC:.3854,-3.734,0;2.2189,-4.5458,0;1.1983,-3.1427,0;1.406,-5.1371,0;2.1109,-3.5516,0;.4851,-4.7342,0;1.0946,-2.1481,0;1.0015,0,0;-.3065,.9518,0;;3.9299,1.7979,0;.4977,3.5426,0;3.8333,-3.3696,0;2.9784,1.4902,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;1.514,-6.1312,0;.1814,-1.7406,0;1.9041,-1.561,0;2.9196,-2.9633,0;-.3236,-5.3225,0;-.0709,-3.5296,0;2.6761,-4.7482,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;3.6302,-3.8264,0;4.0364,-2.9127,0;4.2902,-3.5727,0;3.1322,1.0145,0;2.8246,1.966,0;.9993,2.5434,0;-.0007,2.5418,0;1.9715,-6.333,0;1.1105,-6.4266,0;-.2234,-2.0341,0;

Duplicates ChEBI188640

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188640.sdf

Formula	C₁₅H₂₃ClN₄O₂
MW	326.83
InChIKey	YFXIKEZOBJFVAQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.4495
PSA	70.83
MR	95.6946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.70398
PM7_Total_Energy_ev	-3754.54412
PM7_Electronic_Energy_ev	-28436.90143
PM7_Dipole_Debye	4.6174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	351.46
PM7_COSMO_Volue_cubic_ang	395
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	2.430496278152437
OPENEYE_Name	4-amino-5-chloro-~{N}-[(1~{R},2~{R})-1,2-diethylpyrazolidin-4-yl]-2-methoxy-benzamide
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NC2CN(N(C2)CC)CC
Canonical_SMILES	CCN1CC(CN1CC)NC(=O)c1cc(Cl)c(cc1OC)N
InChI	1/C15H23ClN4O2/c1-4-19-8-10(9-20(19)5-2)18-15(21)11-6-12(16)13(17)7-14(11)22-3/h6-7,10H,4-5,8-9,17H2,1-3H3,(H,18,21)/f/h18H
InChI_3D	1S/C15H23ClN4O2/c1-4-19-8-10(9-20(19)5-2)18-15(21)11-6-12(16)13(17)7-14(11)22-3/h6-7,10H,4-5,8-9,17H2,1-3H3,(H,18,21)
AuxInfo	1/1/N:11,12,13,14,15,1,2,8,9,10,3,6,4,5,7,22,18,19,16,17,20,21/E:(1,2)(4,5)(8,9)(19,20)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;s8s9;;;;s11;s12;s8s14;s9s15s16;s4;s7s10;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;s18;s19;/rC:.3854,-3.734,0;2.2189,-4.5458,0;1.1983,-3.1427,0;1.406,-5.1371,0;2.1109,-3.5516,0;.4851,-4.7342,0;1.0946,-2.1481,0;1.0015,0,0;-.3065,.9518,0;;3.9299,1.7979,0;.4977,3.5426,0;3.8333,-3.3696,0;2.9784,1.4902,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;1.514,-6.1312,0;.1814,-1.7406,0;1.9041,-1.561,0;2.9196,-2.9633,0;-.3236,-5.3225,0;-.0709,-3.5296,0;2.6761,-4.7482,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;3.6302,-3.8264,0;4.0364,-2.9127,0;4.2902,-3.5727,0;3.1322,1.0145,0;2.8246,1.966,0;.9993,2.5434,0;-.0007,2.5418,0;1.9715,-6.333,0;1.1105,-6.4266,0;-.2234,-2.0341,0;
Duplicates	ChEBI188640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188640.sdf