CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190057_t1 (2532230)

Formula C₁₈H₂₁N₅O₂

MW 339.4

InChIKey ZAJSHQXWRKXDBE-OTJKMEOQNA-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

logP 2.4725

PSA 90.12

MR 96.6426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.96854

PM7_Total_Energy_ev -4014.40551

PM7_Electronic_Energy_ev -30816.9223

PM7_Dipole_Debye 7.32327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 371.99

PM7_COSMO_Volue_cubic_ang 407.54

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 2.4051884710650753

OPENEYE_Name 1-cyclopropyl-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)NC4CC4

Canonical_SMILES O=C(NC1CC1)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h19-20,22H

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;s6s7;d6;s9;;;s12;;s14;;s12s13;s14s16;s9;d8s19;s10s15s16;s11s17;s11s18;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;/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;5.6921,-2.9119,0;6.9492,-5.0698,0;7.8314,-4.5989,0;4.0645,-.0466,0;3.0859,.1584,0;3.2557,-1.4525,0;6.9815,-4.0684,0;4.1696,-1.0426,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;6.0029,-3.8624,0;4.7135,-2.7059,0;1.1805,-1.7228,0;6.3598,-2.1675,0;-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;7.1046,-5.545,0;6.4542,-5.1405,0;8.1656,-4.2271,0;8.1397,-4.9925,0;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;7.1682,-3.6046,0;4.6585,-.9381,0;1.789,1.1056,0;5.6691,-4.2346,0;4.3797,-3.0781,0;

Duplicates CHEMBL5190057_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t1.sdf

Formula	C₁₈H₂₁N₅O₂
MW	339.4
InChIKey	ZAJSHQXWRKXDBE-OTJKMEOQNA-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
logP	2.4725
PSA	90.12
MR	96.6426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.96854
PM7_Total_Energy_ev	-4014.40551
PM7_Electronic_Energy_ev	-30816.9223
PM7_Dipole_Debye	7.32327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	371.99
PM7_COSMO_Volue_cubic_ang	407.54
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	2.4051884710650753
OPENEYE_Name	1-cyclopropyl-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)NC4CC4
Canonical_SMILES	O=C(NC1CC1)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h19-20,22H
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;s6s7;d6;s9;;;s12;;s14;;s12s13;s14s16;s9;d8s19;s10s15s16;s11s17;s11s18;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;/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;5.6921,-2.9119,0;6.9492,-5.0698,0;7.8314,-4.5989,0;4.0645,-.0466,0;3.0859,.1584,0;3.2557,-1.4525,0;6.9815,-4.0684,0;4.1696,-1.0426,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;6.0029,-3.8624,0;4.7135,-2.7059,0;1.1805,-1.7228,0;6.3598,-2.1675,0;-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;7.1046,-5.545,0;6.4542,-5.1405,0;8.1656,-4.2271,0;8.1397,-4.9925,0;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;7.1682,-3.6046,0;4.6585,-.9381,0;1.789,1.1056,0;5.6691,-4.2346,0;4.3797,-3.0781,0;
Duplicates	CHEMBL5190057_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190057_t1.sdf