CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188985 (2531005)

Formula C₁₆H₁₉N₃O

MW 269.35

InChIKey IRDAJCDJEHKPSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.3432

PSA 38.13

MR 79.815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.36387

PM7_Total_Energy_ev -3074.18725

PM7_Electronic_Energy_ev -22168.97689

PM7_Dipole_Debye 4.19689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 306.06

PM7_COSMO_Volue_cubic_ang 335.82

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.1909293118906197

OPENEYE_Name ~{N}-methyl-2-(3-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-2-yl)-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCC3)C)C

Canonical_SMILES CN(C(=O)Cn1nc2c(c1C)CCC2)c1ccccc1

InChI 1/C16H19N3O/c1-12-14-9-6-10-15(14)17-19(12)11-16(20)18(2)13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3

InChI_3D 1S/C16H19N3O/c1-12-14-9-6-10-15(14)17-19(12)11-16(20)18(2)13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,13,4,5,11,12,16,9,7,6,8,10,17,19,18,20/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8;s11s12;s9;;s10;d8;s9s16s17;s7s10s15;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:8.5844,-.9085,0;8.0825,-1.7735,0;8.0912,-.0385,0;7.0773,-1.7685,0;7.0861,-.0335,0;1.5368,-.5071,0;6.574,-.8984,0;1.5414,.493,0;2.4863,-.821,0;5.0784,-.0249,0;.5843,-.8117,0;.5917,.8064,0;;2.7904,-1.7736,0;5.0697,-1.7569,0;4.0784,-.0198,0;2.4946,.7971,0;3.0784,-.0148,0;5.574,-.8934,0;5.5827,.8386,0;9.0844,-.9111,0;8.331,-2.2074,0;8.344,.3928,0;6.8264,-2.201,0;6.8395,.4015,0;.7856,-1.2694,0;.1502,-1.0598,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;3.2667,-1.6216,0;2.3141,-1.9257,0;2.9425,-2.2499,0;5.5014,-2.0091,0;4.6379,-1.5047,0;4.8175,-2.1886,0;4.0759,-.5198,0;4.0809,.4802,0;

Duplicates CHEMBL5188985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188985.sdf

Formula	C₁₆H₁₉N₃O
MW	269.35
InChIKey	IRDAJCDJEHKPSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.3432
PSA	38.13
MR	79.815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.36387
PM7_Total_Energy_ev	-3074.18725
PM7_Electronic_Energy_ev	-22168.97689
PM7_Dipole_Debye	4.19689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	306.06
PM7_COSMO_Volue_cubic_ang	335.82
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.1909293118906197
OPENEYE_Name	~{N}-methyl-2-(3-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-2-yl)-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)Cn2c(c3c(n2)CCC3)C)C
Canonical_SMILES	CN(C(=O)Cn1nc2c(c1C)CCC2)c1ccccc1
InChI	1/C16H19N3O/c1-12-14-9-6-10-15(14)17-19(12)11-16(20)18(2)13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3
InChI_3D	1S/C16H19N3O/c1-12-14-9-6-10-15(14)17-19(12)11-16(20)18(2)13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,13,4,5,11,12,16,9,7,6,8,10,17,19,18,20/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8;s11s12;s9;;s10;d8;s9s16s17;s7s10s15;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:8.5844,-.9085,0;8.0825,-1.7735,0;8.0912,-.0385,0;7.0773,-1.7685,0;7.0861,-.0335,0;1.5368,-.5071,0;6.574,-.8984,0;1.5414,.493,0;2.4863,-.821,0;5.0784,-.0249,0;.5843,-.8117,0;.5917,.8064,0;;2.7904,-1.7736,0;5.0697,-1.7569,0;4.0784,-.0198,0;2.4946,.7971,0;3.0784,-.0148,0;5.574,-.8934,0;5.5827,.8386,0;9.0844,-.9111,0;8.331,-2.2074,0;8.344,.3928,0;6.8264,-2.201,0;6.8395,.4015,0;.7856,-1.2694,0;.1502,-1.0598,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;3.2667,-1.6216,0;2.3141,-1.9257,0;2.9425,-2.2499,0;5.5014,-2.0091,0;4.6379,-1.5047,0;4.8175,-2.1886,0;4.0759,-.5198,0;4.0809,.4802,0;
Duplicates	CHEMBL5188985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188985.sdf