CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197642_t0 (2540528)

Formula C₁₇H₂₁N₅O₂

MW 327.39

InChIKey SATZYNJPGNRULO-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

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 1.18

logP 2.33

PSA 90.12

MR 93.9496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.68837

PM7_Total_Energy_ev -3892.5072

PM7_Electronic_Energy_ev -29687.43337

PM7_Dipole_Debye 7.172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 360.71

PM7_COSMO_Volue_cubic_ang 398.93

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.6481913112442723

OPENEYE_Name 1-ethyl-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)NCC

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

InChI 1/C17H21N5O2/c1-2-18-17(24)19-13-8-9-22(11-13)16(23)15-10-14(20-21-15)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3,(H,20,21)(H2,18,19,24)/f/h18-20H

InChI_3D 1S/C17H21N5O2/c1-2-18-17(24)19-13-8-9-22(11-13)16(23)15-10-14(20-21-15)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3,(H,20,21)(H2,18,19,24)/t13-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,12,13,6,14,7,15,8,9,10,11,22,21,19,18,20,23,24/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s12s14;;s16;d9;s8s18;s10s13s14;s11s15;s11s17;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;s21;s22;/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;-.287,5.2567,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;-1.3001,3.8518,0;.8271,7.6564,0;.7261,6.6615,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-.388,4.2618,0;.6251,5.6666,0;-2.0006,.591,0;-1.0981,5.8416,0;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;-2.333,4.1388,0;-2.7793,3.6398,0;-2.8686,2.7495,0;-2.5335,2.1712,0;-.4599,2.616,0;-.3921,3.282,0;-1.4559,4.3269,0;1.3245,7.6059,0;.3296,7.7069,0;.8776,8.1539,0;.2287,6.712,0;1.2235,6.611,0;1.789,1.1056,0;.0176,3.9693,0;1.0306,5.3742,0;

Duplicates CHEMBL5197642_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t0.sdf

Formula	C₁₇H₂₁N₅O₂
MW	327.39
InChIKey	SATZYNJPGNRULO-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
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	1.18
logP	2.33
PSA	90.12
MR	93.9496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.68837
PM7_Total_Energy_ev	-3892.5072
PM7_Electronic_Energy_ev	-29687.43337
PM7_Dipole_Debye	7.172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	360.71
PM7_COSMO_Volue_cubic_ang	398.93
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.6481913112442723
OPENEYE_Name	1-ethyl-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)NCC
Canonical_SMILES	CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)c1ccccc1
InChI	1/C17H21N5O2/c1-2-18-17(24)19-13-8-9-22(11-13)16(23)15-10-14(20-21-15)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3,(H,20,21)(H2,18,19,24)/f/h18-20H
InChI_3D	1S/C17H21N5O2/c1-2-18-17(24)19-13-8-9-22(11-13)16(23)15-10-14(20-21-15)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3,(H,20,21)(H2,18,19,24)/t13-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,12,13,6,14,7,15,8,9,10,11,22,21,19,18,20,23,24/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s12s14;;s16;d9;s8s18;s10s13s14;s11s15;s11s17;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;s21;s22;/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;-.287,5.2567,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;-1.3001,3.8518,0;.8271,7.6564,0;.7261,6.6615,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-.388,4.2618,0;.6251,5.6666,0;-2.0006,.591,0;-1.0981,5.8416,0;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;-2.333,4.1388,0;-2.7793,3.6398,0;-2.8686,2.7495,0;-2.5335,2.1712,0;-.4599,2.616,0;-.3921,3.282,0;-1.4559,4.3269,0;1.3245,7.6059,0;.3296,7.7069,0;.8776,8.1539,0;.2287,6.712,0;1.2235,6.611,0;1.789,1.1056,0;.0176,3.9693,0;1.0306,5.3742,0;
Duplicates	CHEMBL5197642_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t0.sdf