CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110260 (11085)

Formula C₂₂H₂₁N₅O₃

MW 403.44

InChIKey KLCBZOUFMDFMKY-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.33656

PSA 130.53

MR 110.993

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.16058

PM7_Total_Energy_ev -4800.56297

PM7_Electronic_Energy_ev -40745.60823

PM7_Dipole_Debye 7.70815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 417.98

PM7_COSMO_Volue_cubic_ang 489.67

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.1013780227596017

OPENEYE_Name 1-(4-acetylphenyl)-3-cyano-2-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]guanidine

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

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

InChI 1/C22H21N5O3/c1-13(28)15-5-7-16(8-6-15)26-21(25-12-24)27-19-17-10-14(11-23)4-9-18(17)30-22(2,3)20(19)29/h4-10,19-20,29H,1-3H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C22H21N5O3/c1-13(28)15-5-7-16(8-6-15)26-21(25-12-24)27-19-17-10-14(11-23)4-9-18(17)30-22(2,3)20(19)29/h4-10,19-20,29H,1-3H3,(H2,25,26,27)/t19-,20+/m1/s1

AuxInfo 1/1/N:20,21,22,3,4,5,6,7,8,9,1,2,15,10,11,13,12,14,17,18,16,19,23,24,26,27,25,28,30,29/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s1s3d9;s4d5;s9;s6d7;s8d12;s11;;s12;s17;s18;s15;s19;s19;t1;t2;w16s17;s2s16;s13s16;d15;s14s19;s18;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;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;8.7092,-2.7424,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;9.0542,-1.8038,0;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;9.3496,-3.5104,0;2.6052,1.5109,0;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;8.5849,-1.6312,0;9.5235,-1.9763,0;9.2267,-1.3345,0;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;3.4926,-1.3264,0;

Duplicates CHEMBL110260

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110260.sdf

Formula	C₂₂H₂₁N₅O₃
MW	403.44
InChIKey	KLCBZOUFMDFMKY-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.33656
PSA	130.53
MR	110.993
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.16058
PM7_Total_Energy_ev	-4800.56297
PM7_Electronic_Energy_ev	-40745.60823
PM7_Dipole_Debye	7.70815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	417.98
PM7_COSMO_Volue_cubic_ang	489.67
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.1013780227596017
OPENEYE_Name	1-(4-acetylphenyl)-3-cyano-2-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]guanidine
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Nc3ccc(cc3)C(=O)C
Canonical_SMILES	N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Nc1ccc(cc1)C(=O)C
InChI	1/C22H21N5O3/c1-13(28)15-5-7-16(8-6-15)26-21(25-12-24)27-19-17-10-14(11-23)4-9-18(17)30-22(2,3)20(19)29/h4-10,19-20,29H,1-3H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C22H21N5O3/c1-13(28)15-5-7-16(8-6-15)26-21(25-12-24)27-19-17-10-14(11-23)4-9-18(17)30-22(2,3)20(19)29/h4-10,19-20,29H,1-3H3,(H2,25,26,27)/t19-,20+/m1/s1
AuxInfo	1/1/N:20,21,22,3,4,5,6,7,8,9,1,2,15,10,11,13,12,14,17,18,16,19,23,24,26,27,25,28,30,29/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s1s3d9;s4d5;s9;s6d7;s8d12;s11;;s12;s17;s18;s15;s19;s19;t1;t2;w16s17;s2s16;s13s16;d15;s14s19;s18;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;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;8.7092,-2.7424,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;9.0542,-1.8038,0;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;9.3496,-3.5104,0;2.6052,1.5109,0;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;8.5849,-1.6312,0;9.5235,-1.9763,0;9.2267,-1.3345,0;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;3.4926,-1.3264,0;
Duplicates	CHEMBL110260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110260.sdf