CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197642_t1 (2540529)

Formula C₁₇H₂₁N₅O₂

MW 327.39

InChIKey SATZYNJPGNRULO-SMPXVDCQNA-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 0.84

logP 2.33

PSA 90.12

MR 93.9496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.29845

PM7_Total_Energy_ev -3892.62787

PM7_Electronic_Energy_ev -29572.72313

PM7_Dipole_Debye 7.43281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 357.29

PM7_COSMO_Volue_cubic_ang 394.33

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.390812085254752

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

SMILES c1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC(C3)NC(=O)NCC

Canonical_SMILES CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h18-19,21H

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;s6s7;d6;s9;;;s12;;s12s14;;s16;s9;d8s18;s10s13s14;s11s15;s11s17;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s21;s22;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;5.459,-2.1991,0;4.0645,-.0466,0;3.0859,.1584,0;3.2557,-1.4525,0;4.1696,-1.0426,0;7.7269,-3.5616,0;6.7484,-3.3556,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.4804,-1.9931,0;5.7698,-3.1495,0;1.1805,-1.7228,0;6.1266,-1.4546,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;4.5645,-.046,0;4.1158,.4507,0;3.2399,.6341,0;2.6293,.3623,0;2.8516,-1.7469,0;3.5066,-1.885,0;4.6585,-.9381,0;7.6239,-4.0509,0;7.8299,-3.0723,0;8.2162,-3.6646,0;6.8514,-2.8663,0;6.6453,-3.8448,0;1.789,1.1056,0;4.1466,-2.3653,0;5.436,-3.5218,0;

Duplicates CHEMBL5197642_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t1.sdf

Formula	C₁₇H₂₁N₅O₂
MW	327.39
InChIKey	SATZYNJPGNRULO-SMPXVDCQNA-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	0.84
logP	2.33
PSA	90.12
MR	93.9496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.29845
PM7_Total_Energy_ev	-3892.62787
PM7_Electronic_Energy_ev	-29572.72313
PM7_Dipole_Debye	7.43281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	357.29
PM7_COSMO_Volue_cubic_ang	394.33
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.390812085254752
OPENEYE_Name	1-ethyl-3-[(3~{R})-1-(3-phenyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]urea
SMILES	c1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC(C3)NC(=O)NCC
Canonical_SMILES	CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h18-19,21H
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;s6s7;d6;s9;;;s12;;s12s14;;s16;s9;d8s18;s10s13s14;s11s15;s11s17;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s21;s22;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;5.459,-2.1991,0;4.0645,-.0466,0;3.0859,.1584,0;3.2557,-1.4525,0;4.1696,-1.0426,0;7.7269,-3.5616,0;6.7484,-3.3556,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.4804,-1.9931,0;5.7698,-3.1495,0;1.1805,-1.7228,0;6.1266,-1.4546,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;4.5645,-.046,0;4.1158,.4507,0;3.2399,.6341,0;2.6293,.3623,0;2.8516,-1.7469,0;3.5066,-1.885,0;4.6585,-.9381,0;7.6239,-4.0509,0;7.8299,-3.0723,0;8.2162,-3.6646,0;6.8514,-2.8663,0;6.6453,-3.8448,0;1.789,1.1056,0;4.1466,-2.3653,0;5.436,-3.5218,0;
Duplicates	CHEMBL5197642_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197642_t1.sdf