CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109973 (10754)

Formula C₂₂H₂₁N₅O₄

MW 419.44

InChIKey TYBKCYOBMRRURR-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.92056

PSA 139.76

MR 112.078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.20877

PM7_Total_Energy_ev -5095.73069

PM7_Electronic_Energy_ev -44762.47195

PM7_Dipole_Debye 7.70567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 404.69

PM7_COSMO_Volue_cubic_ang 508.61

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.038192867366412

OPENEYE_Name methyl 3-[[(~{Z})-~{N}-cyano-~{N}'-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]carbamimidoyl]amino]benzoate

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3cccc(c3)C(=O)OC

Canonical_SMILES N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1cccc(c1)C(=O)OC

InChI 1/C22H21N5O4/c1-22(2)19(28)18(16-9-13(11-23)7-8-17(16)31-22)27-21(25-12-24)26-15-6-4-5-14(10-15)20(29)30-3/h4-10,18-19,28H,1-3H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C22H21N5O4/c1-22(2)19(28)18(16-9-13(11-23)7-8-17(16)31-22)27-21(25-12-24)26-15-6-4-5-14(10-15)20(29)30-3/h4-10,18-19,28H,1-3H3,(H2,25,26,27)/t18-,19+/m1/s1

AuxInfo 1/1/N:20,21,22,3,5,6,4,7,8,9,1,2,10,11,13,12,14,17,18,15,16,19,23,24,26,27,25,30,28,31,29/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;d4;;;s1s4d8;s5d9;s8;d6s9;s7d12;s11;;s12;s17;s18;s19;s19;;t1;t2;w16s17;s2s16;s13s16;d15;s14s19;s18;s15s22;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s30;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;6.3467,-2.2708,0;0,1.0057,0;6.9848,-3.0407,0;5.3562,-2.4422,0;.868,1.5138,0;.868,-.4978,0;5.6521,-4.1518,0;;6.6425,-3.9804,0;1.736,-.0012,0;5.0039,-3.3835,0;1.7374,1.0057,0;7.7651,-5.3229,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;8.0629,-7.0292,0;-1.7306,-1.0025,0;1.7028,-4.8337,0;3.7232,-1.8474,0;2.3928,-2.9565,0;4.0185,-3.554,0;8.7502,-5.151,0;2.6052,1.5109,0;3.8152,-.9444,0;7.4214,-6.262,0;6.5199,-1.8017,0;-.4338,1.2544,0;7.4775,-2.9555,0;5.0372,-2.0572,0;.8678,2.0138,0;.8677,-.9978,0;5.4809,-4.6216,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;7.6793,-7.3499,0;8.4465,-6.7084,0;8.3836,-7.4127,0;2.0727,-2.5724,0;3.846,-4.0233,0;3.4926,-1.3264,0;

Duplicates CHEMBL109973

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109973.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109973.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109973.sdf

Formula	C₂₂H₂₁N₅O₄
MW	419.44
InChIKey	TYBKCYOBMRRURR-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.92056
PSA	139.76
MR	112.078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.20877
PM7_Total_Energy_ev	-5095.73069
PM7_Electronic_Energy_ev	-44762.47195
PM7_Dipole_Debye	7.70567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	404.69
PM7_COSMO_Volue_cubic_ang	508.61
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.038192867366412
OPENEYE_Name	methyl 3-[[(~{Z})-~{N}-cyano-~{N}'-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]carbamimidoyl]amino]benzoate
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3cccc(c3)C(=O)OC
Canonical_SMILES	N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1cccc(c1)C(=O)OC
InChI	1/C22H21N5O4/c1-22(2)19(28)18(16-9-13(11-23)7-8-17(16)31-22)27-21(25-12-24)26-15-6-4-5-14(10-15)20(29)30-3/h4-10,18-19,28H,1-3H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C22H21N5O4/c1-22(2)19(28)18(16-9-13(11-23)7-8-17(16)31-22)27-21(25-12-24)26-15-6-4-5-14(10-15)20(29)30-3/h4-10,18-19,28H,1-3H3,(H2,25,26,27)/t18-,19+/m1/s1
AuxInfo	1/1/N:20,21,22,3,5,6,4,7,8,9,1,2,10,11,13,12,14,17,18,15,16,19,23,24,26,27,25,30,28,31,29/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;d4;;;s1s4d8;s5d9;s8;d6s9;s7d12;s11;;s12;s17;s18;s19;s19;;t1;t2;w16s17;s2s16;s13s16;d15;s14s19;s18;s15s22;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s30;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;6.3467,-2.2708,0;0,1.0057,0;6.9848,-3.0407,0;5.3562,-2.4422,0;.868,1.5138,0;.868,-.4978,0;5.6521,-4.1518,0;;6.6425,-3.9804,0;1.736,-.0012,0;5.0039,-3.3835,0;1.7374,1.0057,0;7.7651,-5.3229,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;8.0629,-7.0292,0;-1.7306,-1.0025,0;1.7028,-4.8337,0;3.7232,-1.8474,0;2.3928,-2.9565,0;4.0185,-3.554,0;8.7502,-5.151,0;2.6052,1.5109,0;3.8152,-.9444,0;7.4214,-6.262,0;6.5199,-1.8017,0;-.4338,1.2544,0;7.4775,-2.9555,0;5.0372,-2.0572,0;.8678,2.0138,0;.8677,-.9978,0;5.4809,-4.6216,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;7.6793,-7.3499,0;8.4465,-6.7084,0;8.3836,-7.4127,0;2.0727,-2.5724,0;3.846,-4.0233,0;3.4926,-1.3264,0;
Duplicates	CHEMBL109973
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109973.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109973.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109973.sdf