CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195869_t1 (2538612)

Formula C₁₈H₁₉N₅O₂

MW 337.38

InChIKey MBRRDRGRRMIDGS-OTJKMEOQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

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 0.85

logP 1.9433

PSA 90.12

MR 96.9186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.28438

PM7_Total_Energy_ev -3986.57582

PM7_Electronic_Energy_ev -29885.55329

PM7_Dipole_Debye 7.19461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 372.49

PM7_COSMO_Volue_cubic_ang 404.3

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 2.4208251519927946

OPENEYE_Name 1-[(3~{R})-1-(3-phenyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]-3-prop-2-ynyl-urea

SMILES C#CCNC(=O)NC1CCN(C1)C(=O)c2cc(n[nH]2)c3ccccc3

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

InChI 1/C18H19N5O2/c1-2-9-19-18(25)20-14-8-10-23(12-14)17(24)16-11-15(21-22-16)13-6-4-3-5-7-13/h1,3-7,11,14H,8-10,12H2,(H,21,22)(H2,19,20,25)/f/h19-20,22H

InChI_3D 1S/C18H19N5O2/c1-2-9-19-18(25)20-14-8-10-23(12-14)17(24)16-11-15(21-22-16)13-6-4-3-5-7-13/h1,3-7,11,14H,8-10,12H2,(H,21,22)(H2,19,20,25)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,18,15,8,16,9,17,10,11,12,13,23,22,20,19,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d6s7;s8s9;d8;s11;;;s14;;s14s16;s2;s11;d10s19;s12s15s16;s13s17;s13s18;d12;d13;s1;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s22;s23;/rC:8.0271,4.2935,0;7.1118,3.8907,0;-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;5.1724,2.0911,0;4.1685,-1.0475,0;3.2529,-1.4494,0;3.088,.162,0;4.0666,-.0513,0;6.1965,3.4879,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.2571,1.6884,0;5.2812,3.0852,0;1.1805,-1.7228,0;5.9788,1.4998,0;8.4848,4.4948,0;-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;4.658,-.9454,0;4.3209,-1.5238,0;3.5014,-1.8832,0;2.848,-1.7427,0;2.632,.3671,0;3.2446,.6369,0;4.5666,-.053,0;6.3979,3.0303,0;5.9951,3.9456,0;1.789,1.1056,0;3.8538,1.984,0;4.878,3.3808,0;

Duplicates CHEMBL5195869_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t1.sdf

Formula	C₁₈H₁₉N₅O₂
MW	337.38
InChIKey	MBRRDRGRRMIDGS-OTJKMEOQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
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	0.85
logP	1.9433
PSA	90.12
MR	96.9186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.28438
PM7_Total_Energy_ev	-3986.57582
PM7_Electronic_Energy_ev	-29885.55329
PM7_Dipole_Debye	7.19461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	372.49
PM7_COSMO_Volue_cubic_ang	404.3
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	2.4208251519927946
OPENEYE_Name	1-[(3~{R})-1-(3-phenyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]-3-prop-2-ynyl-urea
SMILES	C#CCNC(=O)NC1CCN(C1)C(=O)c2cc(n[nH]2)c3ccccc3
Canonical_SMILES	C#CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1
InChI	1/C18H19N5O2/c1-2-9-19-18(25)20-14-8-10-23(12-14)17(24)16-11-15(21-22-16)13-6-4-3-5-7-13/h1,3-7,11,14H,8-10,12H2,(H,21,22)(H2,19,20,25)/f/h19-20,22H
InChI_3D	1S/C18H19N5O2/c1-2-9-19-18(25)20-14-8-10-23(12-14)17(24)16-11-15(21-22-16)13-6-4-3-5-7-13/h1,3-7,11,14H,8-10,12H2,(H,21,22)(H2,19,20,25)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,18,15,8,16,9,17,10,11,12,13,23,22,20,19,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d6s7;s8s9;d8;s11;;;s14;;s14s16;s2;s11;d10s19;s12s15s16;s13s17;s13s18;d12;d13;s1;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s22;s23;/rC:8.0271,4.2935,0;7.1118,3.8907,0;-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;5.1724,2.0911,0;4.1685,-1.0475,0;3.2529,-1.4494,0;3.088,.162,0;4.0666,-.0513,0;6.1965,3.4879,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.2571,1.6884,0;5.2812,3.0852,0;1.1805,-1.7228,0;5.9788,1.4998,0;8.4848,4.4948,0;-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;4.658,-.9454,0;4.3209,-1.5238,0;3.5014,-1.8832,0;2.848,-1.7427,0;2.632,.3671,0;3.2446,.6369,0;4.5666,-.053,0;6.3979,3.0303,0;5.9951,3.9456,0;1.789,1.1056,0;3.8538,1.984,0;4.878,3.3808,0;
Duplicates	CHEMBL5195869_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t1.sdf