CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100631 (668)

Formula C₂₁H₁₉N₃O₃

MW 361.4

InChIKey BRGUSLXEIGNKCA-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.2242

PSA 80.32

MR 101.994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.35283

PM7_Total_Energy_ev -4279.98694

PM7_Electronic_Energy_ev -31293.69945

PM7_Dipole_Debye 4.1742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 399.32

PM7_COSMO_Volue_cubic_ang 430.65

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.9421604413742513

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-(phenylcarbamoyl)phenyl]methyl]carbamate

SMILES c1ccc(cc1)NC(=O)c2ccc(cc2)CNC(=O)OCc3cccnc3

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccccc1

InChI 1/C21H19N3O3/c25-20(24-19-6-2-1-3-7-19)18-10-8-16(9-11-18)14-23-21(26)27-15-17-5-4-12-22-13-17/h1-13H,14-15H2,(H,23,26)(H,24,25)/f/h23-24H

InChI_3D 1S/C21H19N3O3/c25-20(24-19-6-2-1-3-7-19)18-10-8-16(9-11-18)14-23-21(26)27-15-17-5-4-12-22-13-17/h1-13H,14-15H2,(H,23,26)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,7,10,11,8,9,5,6,12,13,20,21,15,16,14,17,18,19,22,24,23,25,26,27/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;s4;;s5d6;s8d9;s7d13;d10s11;s14;;s15;s16;d12s13;s17s18;s19s20;d18;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s23;s24;/rC:11.2836,4.4928,0;11.2851,3.4928,0;10.4198,4.9966,0;-.8675,.4975,0;7.8076,.4926,0;6.9423,1.9964,0;;6.9364,-.0087,0;6.071,1.4951,0;10.4138,2.9914,0;9.5485,4.4952,0;-.8675,1.5027,0;.8675,1.5027,0;7.8062,1.4926,0;6.0636,.49,0;.8675,.4975,0;9.5411,3.4901,0;8.6729,1.9914,0;3.4648,-.0063,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;8.6744,2.9914,0;4.3301,-.5075,0;9.5382,1.4901,0;3.4663,.9937,0;2.5981,-.505,0;11.717,4.7422,0;11.7181,3.2428,0;10.4212,5.4966,0;-1.3001,.2469,0;8.2406,.2426,0;6.9437,2.4964,0;0,-.5,0;6.9371,-.5087,0;5.6391,1.747,0;10.4146,2.4914,0;9.1166,4.7471,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;8.2417,3.242,0;4.3294,-1.0075,0;

Duplicates CHEMBL100631

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100631.sdf

Formula	C₂₁H₁₉N₃O₃
MW	361.4
InChIKey	BRGUSLXEIGNKCA-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.2242
PSA	80.32
MR	101.994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.35283
PM7_Total_Energy_ev	-4279.98694
PM7_Electronic_Energy_ev	-31293.69945
PM7_Dipole_Debye	4.1742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	399.32
PM7_COSMO_Volue_cubic_ang	430.65
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.9421604413742513
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-(phenylcarbamoyl)phenyl]methyl]carbamate
SMILES	c1ccc(cc1)NC(=O)c2ccc(cc2)CNC(=O)OCc3cccnc3
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccccc1
InChI	1/C21H19N3O3/c25-20(24-19-6-2-1-3-7-19)18-10-8-16(9-11-18)14-23-21(26)27-15-17-5-4-12-22-13-17/h1-13H,14-15H2,(H,23,26)(H,24,25)/f/h23-24H
InChI_3D	1S/C21H19N3O3/c25-20(24-19-6-2-1-3-7-19)18-10-8-16(9-11-18)14-23-21(26)27-15-17-5-4-12-22-13-17/h1-13H,14-15H2,(H,23,26)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,7,10,11,8,9,5,6,12,13,20,21,15,16,14,17,18,19,22,24,23,25,26,27/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;s4;;s5d6;s8d9;s7d13;d10s11;s14;;s15;s16;d12s13;s17s18;s19s20;d18;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s23;s24;/rC:11.2836,4.4928,0;11.2851,3.4928,0;10.4198,4.9966,0;-.8675,.4975,0;7.8076,.4926,0;6.9423,1.9964,0;;6.9364,-.0087,0;6.071,1.4951,0;10.4138,2.9914,0;9.5485,4.4952,0;-.8675,1.5027,0;.8675,1.5027,0;7.8062,1.4926,0;6.0636,.49,0;.8675,.4975,0;9.5411,3.4901,0;8.6729,1.9914,0;3.4648,-.0063,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;8.6744,2.9914,0;4.3301,-.5075,0;9.5382,1.4901,0;3.4663,.9937,0;2.5981,-.505,0;11.717,4.7422,0;11.7181,3.2428,0;10.4212,5.4966,0;-1.3001,.2469,0;8.2406,.2426,0;6.9437,2.4964,0;0,-.5,0;6.9371,-.5087,0;5.6391,1.747,0;10.4146,2.4914,0;9.1166,4.7471,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;8.2417,3.242,0;4.3294,-1.0075,0;
Duplicates	CHEMBL100631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100631.sdf