CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190057_t0 (2532229)

Formula C₁₈H₂₁N₅O₂

MW 339.4

InChIKey ZAJSHQXWRKXDBE-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.4725

PSA 90.12

MR 96.6426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.44154

PM7_Total_Energy_ev -4014.2909

PM7_Electronic_Energy_ev -30932.37165

PM7_Dipole_Debye 6.82592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 375.36

PM7_COSMO_Volue_cubic_ang 412.28

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.6568356858381166

OPENEYE_Name 1-cyclopropyl-3-[(3~{R})-1-(5-phenyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea

SMILES c1ccc(cc1)c2cc(n[nH]2)C(=O)N3CCC(C3)NC(=O)NC4CC4

Canonical_SMILES O=C(NC1CC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)c1ccccc1

InChI 1/C18H21N5O2/c24-17(16-10-15(21-22-16)12-4-2-1-3-5-12)23-9-8-14(11-23)20-18(25)19-13-6-7-13/h1-5,10,13-14H,6-9,11H2,(H,21,22)(H2,19,20,25)/f/h19-21H

InChI_3D 1S/C18H21N5O2/c24-17(16-10-15(21-22-16)12-4-2-1-3-5-12)23-9-8-14(11-23)20-18(25)19-13-6-7-13/h1-5,10,13-14H,6-9,11H2,(H,21,22)(H2,19,20,25)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,12,13,14,15,6,16,7,17,18,8,9,10,11,22,23,20,19,21,24,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s14;;s12s13;s14s16;d9;s8s19;s10s15s16;s11s17;s11s18;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s22;s23;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.3971,5.5641,0;2.4093,7.0432,0;1.8475,7.8704,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;1.4102,6.969,0;-1.3001,3.8518,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.3092,5.9741,0;.2961,4.5693,0;-2.0006,.591,0;-.414,6.1491,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;2.8654,7.2482,0;2.5322,6.5585,0;1.4422,8.1633,0;2.2062,8.2188,0;-2.333,4.1388,0;-2.7793,3.6398,0;-2.8686,2.7495,0;-2.5335,2.1712,0;-.4599,2.616,0;-.3921,3.282,0;.9291,7.1055,0;-1.4559,4.3269,0;1.789,1.1056,0;1.7147,5.6817,0;.7016,4.2768,0;

Duplicates CHEMBL5190057_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t0.sdf

Formula	C₁₈H₂₁N₅O₂
MW	339.4
InChIKey	ZAJSHQXWRKXDBE-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.4725
PSA	90.12
MR	96.6426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.44154
PM7_Total_Energy_ev	-4014.2909
PM7_Electronic_Energy_ev	-30932.37165
PM7_Dipole_Debye	6.82592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	375.36
PM7_COSMO_Volue_cubic_ang	412.28
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.6568356858381166
OPENEYE_Name	1-cyclopropyl-3-[(3~{R})-1-(5-phenyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea
SMILES	c1ccc(cc1)c2cc(n[nH]2)C(=O)N3CCC(C3)NC(=O)NC4CC4
Canonical_SMILES	O=C(NC1CC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)c1ccccc1
InChI	1/C18H21N5O2/c24-17(16-10-15(21-22-16)12-4-2-1-3-5-12)23-9-8-14(11-23)20-18(25)19-13-6-7-13/h1-5,10,13-14H,6-9,11H2,(H,21,22)(H2,19,20,25)/f/h19-21H
InChI_3D	1S/C18H21N5O2/c24-17(16-10-15(21-22-16)12-4-2-1-3-5-12)23-9-8-14(11-23)20-18(25)19-13-6-7-13/h1-5,10,13-14H,6-9,11H2,(H,21,22)(H2,19,20,25)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,12,13,14,15,6,16,7,17,18,8,9,10,11,22,23,20,19,21,24,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s14;;s12s13;s14s16;d9;s8s19;s10s15s16;s11s17;s11s18;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s22;s23;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.3971,5.5641,0;2.4093,7.0432,0;1.8475,7.8704,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;1.4102,6.969,0;-1.3001,3.8518,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.3092,5.9741,0;.2961,4.5693,0;-2.0006,.591,0;-.414,6.1491,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;2.8654,7.2482,0;2.5322,6.5585,0;1.4422,8.1633,0;2.2062,8.2188,0;-2.333,4.1388,0;-2.7793,3.6398,0;-2.8686,2.7495,0;-2.5335,2.1712,0;-.4599,2.616,0;-.3921,3.282,0;.9291,7.1055,0;-1.4559,4.3269,0;1.789,1.1056,0;1.7147,5.6817,0;.7016,4.2768,0;
Duplicates	CHEMBL5190057_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t0.sdf