CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101941 (2091)

Formula C₂₃H₂₄N₆O₃

MW 432.48

InChIKey JKMGTVKAENOREX-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.90518

PSA 124.57

MR 121.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.38961

PM7_Total_Energy_ev -5149.63704

PM7_Electronic_Energy_ev -45073.13215

PM7_Dipole_Debye 0.70351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 436.58

PM7_COSMO_Volue_cubic_ang 541.52

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.2085174618789964

OPENEYE_Name ~{N}-butyl-3-[[(~{Z})-~{N}-cyano-~{N}'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]benzamide

SMILES C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)C(=O)NCCCC

Canonical_SMILES CCCCNC(=O)c1cccc(c1)N/C(=N/c1ccc(c(c1)OC)c1cnco1)/NC#N

InChI 1/C23H24N6O3/c1-3-4-10-26-22(30)16-6-5-7-17(11-16)28-23(27-14-24)29-18-8-9-19(20(12-18)31-2)21-13-25-15-32-21/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,26,30)(H2,27,28,29)/f/h26-28H

InChI_3D 1S/C23H24N6O3/c1-3-4-10-26-22(30)16-6-5-7-17(11-16)28-23(27-14-24)29-18-8-9-19(20(12-18)31-2)21-13-25-15-32-21/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,26,30)(H2,27,28,29)

AuxInfo 1/1/N:19,20,21,22,2,4,6,5,3,23,7,8,9,1,10,12,14,13,11,15,16,17,18,24,25,29,27,28,26,30,32,31/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;s3;s4d7;s5d8;d6s7;s8d11;d9s11;s12;;;;s19;s21;s22;t1;s9d10;s13w18;s1s18;s14s18;s17s23;d17;s10s16;s15s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;/rC:-5.2332,5.2622,0;-7.9889,1.5846,0;-2.7158,.8169,0;-8.9406,1.8918,0;-3.667,1.1256,0;-7.2451,2.2607,0;-8.4122,3.5445,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-9.156,2.8683,0;-3.8811,2.1024,0;-7.453,3.2441,0;-2.1775,2.4758,0;-.3065,.9519,0;-10.109,3.1714,0;-5.7606,3.6124,0;-14.1349,5.3606,0;-.4845,2.8415,0;-13.1819,5.0575,0;-12.2289,4.7544,0;-11.276,4.4513,0;-5.4458,6.2393,0;1.0014,0,0;-5.548,2.6352,0;-5.0206,4.285,0;-6.7131,3.9168,0;-10.323,4.1482,0;-10.8479,2.4977,0;.5007,1.5426,0;-1.4366,3.1474,0;-7.8833,1.0958,0;-2.6109,.3281,0;-9.3106,1.5554,0;-4.0375,.7898,0;-6.7693,2.1071,0;-8.52,4.0328,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-13.9833,5.837,0;-14.2864,4.8841,0;-14.6113,5.5121,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-13.3334,4.581,0;-13.0304,5.534,0;-12.3805,4.2779,0;-12.0774,5.2309,0;-11.4275,3.9748,0;-11.1244,4.9278,0;-4.5444,4.1328,0;-6.8194,4.4054,0;-9.9535,4.4851,0;

Duplicates CHEMBL101941

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101941.sdf

Formula	C₂₃H₂₄N₆O₃
MW	432.48
InChIKey	JKMGTVKAENOREX-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.90518
PSA	124.57
MR	121.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.38961
PM7_Total_Energy_ev	-5149.63704
PM7_Electronic_Energy_ev	-45073.13215
PM7_Dipole_Debye	0.70351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	436.58
PM7_COSMO_Volue_cubic_ang	541.52
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.2085174618789964
OPENEYE_Name	~{N}-butyl-3-[[(~{Z})-~{N}-cyano-~{N}'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]benzamide
SMILES	C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)C(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)c1cccc(c1)N/C(=N/c1ccc(c(c1)OC)c1cnco1)/NC#N
InChI	1/C23H24N6O3/c1-3-4-10-26-22(30)16-6-5-7-17(11-16)28-23(27-14-24)29-18-8-9-19(20(12-18)31-2)21-13-25-15-32-21/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,26,30)(H2,27,28,29)/f/h26-28H
InChI_3D	1S/C23H24N6O3/c1-3-4-10-26-22(30)16-6-5-7-17(11-16)28-23(27-14-24)29-18-8-9-19(20(12-18)31-2)21-13-25-15-32-21/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,26,30)(H2,27,28,29)
AuxInfo	1/1/N:19,20,21,22,2,4,6,5,3,23,7,8,9,1,10,12,14,13,11,15,16,17,18,24,25,29,27,28,26,30,32,31/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;s3;s4d7;s5d8;d6s7;s8d11;d9s11;s12;;;;s19;s21;s22;t1;s9d10;s13w18;s1s18;s14s18;s17s23;d17;s10s16;s15s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;/rC:-5.2332,5.2622,0;-7.9889,1.5846,0;-2.7158,.8169,0;-8.9406,1.8918,0;-3.667,1.1256,0;-7.2451,2.2607,0;-8.4122,3.5445,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-9.156,2.8683,0;-3.8811,2.1024,0;-7.453,3.2441,0;-2.1775,2.4758,0;-.3065,.9519,0;-10.109,3.1714,0;-5.7606,3.6124,0;-14.1349,5.3606,0;-.4845,2.8415,0;-13.1819,5.0575,0;-12.2289,4.7544,0;-11.276,4.4513,0;-5.4458,6.2393,0;1.0014,0,0;-5.548,2.6352,0;-5.0206,4.285,0;-6.7131,3.9168,0;-10.323,4.1482,0;-10.8479,2.4977,0;.5007,1.5426,0;-1.4366,3.1474,0;-7.8833,1.0958,0;-2.6109,.3281,0;-9.3106,1.5554,0;-4.0375,.7898,0;-6.7693,2.1071,0;-8.52,4.0328,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-13.9833,5.837,0;-14.2864,4.8841,0;-14.6113,5.5121,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-13.3334,4.581,0;-13.0304,5.534,0;-12.3805,4.2779,0;-12.0774,5.2309,0;-11.4275,3.9748,0;-11.1244,4.9278,0;-4.5444,4.1328,0;-6.8194,4.4054,0;-9.9535,4.4851,0;
Duplicates	CHEMBL101941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101941.sdf