CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101167 (1246)

Formula C₂₂H₂₂N₄O₃

MW 390.44

InChIKey JNPCPBSIXLFGOT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 4.696

PSA 106.34

MR 111.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.43633

PM7_Total_Energy_ev -4629.8414

PM7_Electronic_Energy_ev -35661.97725

PM7_Dipole_Debye 4.78361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 428.9

PM7_COSMO_Volue_cubic_ang 467.65

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.6973683003058917

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[(2-amino-5-methyl-phenyl)carbamoyl]phenyl]methyl]carbamate

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)C(=O)Nc3cc(ccc3N)C

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1cc(C)ccc1N

InChI 1/C22H22N4O3/c1-15-4-9-19(23)20(11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)/f/h25-26H

InChI_3D 1S/C22H22N4O3/c1-15-4-9-19(23)20(11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)

AuxInfo 1/1/N:20,1,4,7,5,6,2,3,8,10,9,11,21,22,14,13,15,12,16,17,18,19,24,23,26,25,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;;s1;;s2d3;s5d6;s7d9;s4d11;s8;s9d16;s12;;s14;s13;s15;d10s11;s16;s17s18;s19s21;d18;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;7.8076,.4926,0;6.9423,1.9964,0;;6.9364,-.0087,0;6.071,1.4951,0;11.2836,4.4928,0;10.4198,4.9966,0;10.4138,2.9914,0;-.8675,1.5027,0;.8675,1.5027,0;7.8062,1.4926,0;6.0636,.49,0;11.2851,3.4928,0;.8675,.4975,0;9.5485,4.4952,0;9.5411,3.4901,0;8.6729,1.9914,0;3.4648,-.0063,0;12.1511,2.9928,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;8.6847,4.999,0;8.6744,2.9914,0;4.3301,-.5075,0;9.5382,1.4901,0;3.4663,.9937,0;2.5981,-.505,0;-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;11.717,4.7422,0;10.4212,5.4966,0;10.4146,2.4914,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.9011,2.5598,0;12.4011,3.4258,0;12.5841,2.7428,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;8.6869,5.499,0;8.2506,4.751,0;8.2417,3.242,0;4.3294,-1.0075,0;

Duplicates CHEMBL101167

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101167.sdf

Formula	C₂₂H₂₂N₄O₃
MW	390.44
InChIKey	JNPCPBSIXLFGOT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	4.696
PSA	106.34
MR	111.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.43633
PM7_Total_Energy_ev	-4629.8414
PM7_Electronic_Energy_ev	-35661.97725
PM7_Dipole_Debye	4.78361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	428.9
PM7_COSMO_Volue_cubic_ang	467.65
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.6973683003058917
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(2-amino-5-methyl-phenyl)carbamoyl]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)C(=O)Nc3cc(ccc3N)C
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1cc(C)ccc1N
InChI	1/C22H22N4O3/c1-15-4-9-19(23)20(11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)/f/h25-26H
InChI_3D	1S/C22H22N4O3/c1-15-4-9-19(23)20(11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)
AuxInfo	1/1/N:20,1,4,7,5,6,2,3,8,10,9,11,21,22,14,13,15,12,16,17,18,19,24,23,26,25,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;;s1;;s2d3;s5d6;s7d9;s4d11;s8;s9d16;s12;;s14;s13;s15;d10s11;s16;s17s18;s19s21;d18;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;7.8076,.4926,0;6.9423,1.9964,0;;6.9364,-.0087,0;6.071,1.4951,0;11.2836,4.4928,0;10.4198,4.9966,0;10.4138,2.9914,0;-.8675,1.5027,0;.8675,1.5027,0;7.8062,1.4926,0;6.0636,.49,0;11.2851,3.4928,0;.8675,.4975,0;9.5485,4.4952,0;9.5411,3.4901,0;8.6729,1.9914,0;3.4648,-.0063,0;12.1511,2.9928,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;8.6847,4.999,0;8.6744,2.9914,0;4.3301,-.5075,0;9.5382,1.4901,0;3.4663,.9937,0;2.5981,-.505,0;-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;11.717,4.7422,0;10.4212,5.4966,0;10.4146,2.4914,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.9011,2.5598,0;12.4011,3.4258,0;12.5841,2.7428,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;8.6869,5.499,0;8.2506,4.751,0;8.2417,3.242,0;4.3294,-1.0075,0;
Duplicates	CHEMBL101167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101167.sdf