CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111418 (12432)

Formula C₂₀H₁₈N₄O₃

MW 362.39

InChIKey LTABKJNIJGROSK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.02786

PSA 110.66

MR 97.9845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.69428

PM7_Total_Energy_ev -4327.647

PM7_Electronic_Energy_ev -35411.38237

PM7_Dipole_Debye 6.91754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 366.35

PM7_COSMO_Volue_cubic_ang 441.57

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.865082882882883

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Oc3ccccc3

Canonical_SMILES N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Oc1ccccc1

InChI 1/C20H18N4O3/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)27-20)24-19(23-12-22)26-14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H18N4O3/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)27-20)24-19(23-12-22)26-14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/t17-,18+/m1/s1

AuxInfo 1/1/N:19,20,3,4,5,8,9,6,7,10,1,2,11,14,12,13,16,17,15,18,21,22,24,23,26,27,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s4;d5;;s1s6d10;s10;s7d12;d8s9;;s12;s16;s17;s18;s18;t1;t2;w15s16;s2s15;s13s18;s17;s14s15;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s24;s26;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;6.9848,-3.0407,0;6.3467,-2.2708,0;6.6425,-3.9804,0;0,1.0057,0;.868,1.5138,0;5.3562,-2.4422,0;5.6521,-4.1518,0;.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;5.0039,-3.3835,0;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;2.6052,1.5109,0;3.8152,-.9444,0;4.0185,-3.554,0;7.4775,-2.9555,0;6.5199,-1.8017,0;6.9633,-4.3639,0;-.4338,1.2544,0;.8678,2.0138,0;5.0372,-2.0572,0;5.4809,-4.6216,0;.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;3.4926,-1.3264,0;

Duplicates CHEMBL111418

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111418.sdf

Formula	C₂₀H₁₈N₄O₃
MW	362.39
InChIKey	LTABKJNIJGROSK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.02786
PSA	110.66
MR	97.9845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.69428
PM7_Total_Energy_ev	-4327.647
PM7_Electronic_Energy_ev	-35411.38237
PM7_Dipole_Debye	6.91754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	366.35
PM7_COSMO_Volue_cubic_ang	441.57
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.865082882882883
OPENEYE_Name	1-cyano-3-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-2-phenyl-isourea
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N=C(NC#N)Oc3ccccc3
Canonical_SMILES	N#CN/C(=N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C)/Oc1ccccc1
InChI	1/C20H18N4O3/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)27-20)24-19(23-12-22)26-14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H18N4O3/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)27-20)24-19(23-12-22)26-14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/t17-,18+/m1/s1
AuxInfo	1/1/N:19,20,3,4,5,8,9,6,7,10,1,2,11,14,12,13,16,17,15,18,21,22,24,23,26,27,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s4;d5;;s1s6d10;s10;s7d12;d8s9;;s12;s16;s17;s18;s18;t1;t2;w15s16;s2s15;s13s18;s17;s14s15;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s24;s26;/rC:-.8653,-.5013,0;2.0478,-3.8951,0;6.9848,-3.0407,0;6.3467,-2.2708,0;6.6425,-3.9804,0;0,1.0057,0;.868,1.5138,0;5.3562,-2.4422,0;5.6521,-4.1518,0;.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;5.0039,-3.3835,0;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;2.6052,1.5109,0;3.8152,-.9444,0;4.0185,-3.554,0;7.4775,-2.9555,0;6.5199,-1.8017,0;6.9633,-4.3639,0;-.4338,1.2544,0;.8678,2.0138,0;5.0372,-2.0572,0;5.4809,-4.6216,0;.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;3.4926,-1.3264,0;
Duplicates	CHEMBL111418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111418.sdf