CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111267 (12254)

Formula C₂₁H₁₉N₅O₄

MW 405.41

InChIKey WUZNSFBONAPOHI-ZYBQDSMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.83216

PSA 150.76

MR 107.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.5005

PM7_Total_Energy_ev -4946.26788

PM7_Electronic_Energy_ev -40924.10971

PM7_Dipole_Debye 7.80291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 407.44

PM7_COSMO_Volue_cubic_ang 477.52

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.2376214403875694

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3ccc(cc3)C(=O)O

Canonical_SMILES N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1ccc(cc1)C(=O)O

InChI 1/C21H19N5O4/c1-21(2)18(27)17(15-9-12(10-22)3-8-16(15)30-21)26-20(24-11-23)25-14-6-4-13(5-7-14)19(28)29/h3-9,17-18,27H,1-2H3,(H,28,29)(H2,24,25,26)/f/h24-25,28H

InChI_3D 1S/C21H19N5O4/c1-21(2)18(27)17(15-9-12(10-22)3-8-16(15)30-21)26-20(24-11-23)25-14-6-4-13(5-7-14)19(28)29/h3-9,17-18,27H,1-2H3,(H,28,29)(H2,24,25,26)/t17-,18+/m1/s1

AuxInfo 1/1/N:20,21,3,4,5,6,7,8,9,1,2,10,11,13,12,14,17,18,15,16,19,22,23,25,26,24,30,27,29,28/E:(1,2)(4,5)(6,7)(28,29)/F:20,21,3,4,5,6,7,8,9,1,2,10,11,13,12,14,17,18,15,16,19,22,23,25,26,24,30,29,27,28/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s1s3d9;s4d5;s9;s6d7;s8d12;s11;;s12;s17;s18;s19;s19;t1;t2;w16s17;s2s16;s13s16;d15;s14s19;s15;s18;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s20;s21;s21;s21;s25;s26;s29;s30;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;0,1.0057,0;6.3467,-2.2708,0;6.6425,-3.9804,0;5.3562,-2.4422,0;5.6521,-4.1518,0;.868,1.5138,0;.868,-.4978,0;;6.9848,-3.0407,0;1.736,-.0012,0;5.0039,-3.3835,0;1.7374,1.0057,0;7.9702,-2.8702,0;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;-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;8.3152,-1.9316,0;2.6052,1.5109,0;8.6105,-3.6383,0;3.8152,-.9444,0;-.4338,1.2544,0;6.5199,-1.8017,0;6.9633,-4.3639,0;5.0372,-2.0572,0;5.4809,-4.6216,0;.8678,2.0138,0;.8677,-.9978,0;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;2.0727,-2.5724,0;3.846,-4.0233,0;9.1032,-3.5531,0;3.4926,-1.3264,0;

Duplicates CHEMBL111267

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111267.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111267.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111267.sdf

Formula	C₂₁H₁₉N₅O₄
MW	405.41
InChIKey	WUZNSFBONAPOHI-ZYBQDSMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.83216
PSA	150.76
MR	107.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.5005
PM7_Total_Energy_ev	-4946.26788
PM7_Electronic_Energy_ev	-40924.10971
PM7_Dipole_Debye	7.80291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	407.44
PM7_COSMO_Volue_cubic_ang	477.52
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.2376214403875694
OPENEYE_Name	4-[[(~{Z})-~{N}-cyano-~{N}'-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]carbamimidoyl]amino]benzoic acid
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3ccc(cc3)C(=O)O
Canonical_SMILES	N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1ccc(cc1)C(=O)O
InChI	1/C21H19N5O4/c1-21(2)18(27)17(15-9-12(10-22)3-8-16(15)30-21)26-20(24-11-23)25-14-6-4-13(5-7-14)19(28)29/h3-9,17-18,27H,1-2H3,(H,28,29)(H2,24,25,26)/f/h24-25,28H
InChI_3D	1S/C21H19N5O4/c1-21(2)18(27)17(15-9-12(10-22)3-8-16(15)30-21)26-20(24-11-23)25-14-6-4-13(5-7-14)19(28)29/h3-9,17-18,27H,1-2H3,(H,28,29)(H2,24,25,26)/t17-,18+/m1/s1
AuxInfo	1/1/N:20,21,3,4,5,6,7,8,9,1,2,10,11,13,12,14,17,18,15,16,19,22,23,25,26,24,30,27,29,28/E:(1,2)(4,5)(6,7)(28,29)/F:20,21,3,4,5,6,7,8,9,1,2,10,11,13,12,14,17,18,15,16,19,22,23,25,26,24,30,29,27,28/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s1s3d9;s4d5;s9;s6d7;s8d12;s11;;s12;s17;s18;s19;s19;t1;t2;w16s17;s2s16;s13s16;d15;s14s19;s15;s18;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s20;s21;s21;s21;s25;s26;s29;s30;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;0,1.0057,0;6.3467,-2.2708,0;6.6425,-3.9804,0;5.3562,-2.4422,0;5.6521,-4.1518,0;.868,1.5138,0;.868,-.4978,0;;6.9848,-3.0407,0;1.736,-.0012,0;5.0039,-3.3835,0;1.7374,1.0057,0;7.9702,-2.8702,0;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;-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;8.3152,-1.9316,0;2.6052,1.5109,0;8.6105,-3.6383,0;3.8152,-.9444,0;-.4338,1.2544,0;6.5199,-1.8017,0;6.9633,-4.3639,0;5.0372,-2.0572,0;5.4809,-4.6216,0;.8678,2.0138,0;.8677,-.9978,0;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;2.0727,-2.5724,0;3.846,-4.0233,0;9.1032,-3.5531,0;3.4926,-1.3264,0;
Duplicates	CHEMBL111267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111267.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111267.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111267.sdf