CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195869_t0 (2538611)

Formula C₁₈H₁₉N₅O₂

MW 337.38

InChIKey MBRRDRGRRMIDGS-IEJAXPBYNA-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 1.19

logP 1.9433

PSA 90.12

MR 96.9186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.74692

PM7_Total_Energy_ev -3986.46263

PM7_Electronic_Energy_ev -29991.63748

PM7_Dipole_Debye 6.82791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 373.46

PM7_COSMO_Volue_cubic_ang 408.44

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.683953599484113

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

SMILES C#CCNC(=O)NC1CCN(C1)C(=O)c2cc([nH]n2)c3ccccc3

Canonical_SMILES C#CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(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/h19-21H

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;d8s9;s8;s11;;;s14;;s14s16;s2;d11;s10s19;s12s15s16;s13s17;s13s18;d12;d13;s1;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s22;s23;/rC:-3.4544,-6.6563,0;-2.952,-5.7917,0;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;-2.445,-3.195,0;-3.4828,-.0674,0;-2.9796,.7967,0;-1.8971,-.4083,0;-2.8135,-.8124,0;-2.4497,-4.927,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.9426,-2.3303,0;-1.9473,-4.0624,0;-1.466,2.2385,0;-3.445,-3.1923,0;-3.7056,-7.0887,0;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;-3.8181,-.4383,0;-3.8864,.2277,0;-3.436,1.0009,0;-2.8252,1.2723,0;-1.4078,-.3054,0;-1.7439,-.8842,0;-3.2185,-1.1055,0;-2.882,-4.6758,0;-2.0173,-5.1782,0;1.789,1.1056,0;-1.4426,-2.3317,0;-1.4473,-4.0637,0;

Duplicates CHEMBL5195869_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t0.sdf

Formula	C₁₈H₁₉N₅O₂
MW	337.38
InChIKey	MBRRDRGRRMIDGS-IEJAXPBYNA-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	1.19
logP	1.9433
PSA	90.12
MR	96.9186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.74692
PM7_Total_Energy_ev	-3986.46263
PM7_Electronic_Energy_ev	-29991.63748
PM7_Dipole_Debye	6.82791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	373.46
PM7_COSMO_Volue_cubic_ang	408.44
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.683953599484113
OPENEYE_Name	1-[(3~{R})-1-(5-phenyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]-3-prop-2-ynyl-urea
SMILES	C#CCNC(=O)NC1CCN(C1)C(=O)c2cc([nH]n2)c3ccccc3
Canonical_SMILES	C#CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(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/h19-21H
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;d8s9;s8;s11;;;s14;;s14s16;s2;d11;s10s19;s12s15s16;s13s17;s13s18;d12;d13;s1;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s22;s23;/rC:-3.4544,-6.6563,0;-2.952,-5.7917,0;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;-2.445,-3.195,0;-3.4828,-.0674,0;-2.9796,.7967,0;-1.8971,-.4083,0;-2.8135,-.8124,0;-2.4497,-4.927,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.9426,-2.3303,0;-1.9473,-4.0624,0;-1.466,2.2385,0;-3.445,-3.1923,0;-3.7056,-7.0887,0;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;-3.8181,-.4383,0;-3.8864,.2277,0;-3.436,1.0009,0;-2.8252,1.2723,0;-1.4078,-.3054,0;-1.7439,-.8842,0;-3.2185,-1.1055,0;-2.882,-4.6758,0;-2.0173,-5.1782,0;1.789,1.1056,0;-1.4426,-2.3317,0;-1.4473,-4.0637,0;
Duplicates	CHEMBL5195869_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195869_t0.sdf