CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187685_t0 (2529609)

Formula C₁₅H₂₁N₅O₂

MW 303.36

InChIKey BKKZPKDQLTYTRM-DZQFSFFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

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 0.4

logP 1.3997

PSA 90.12

MR 86.0626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.01679

PM7_Total_Energy_ev -3645.75141

PM7_Electronic_Energy_ev -26782.44624

PM7_Dipole_Debye 6.95542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev 0.529

PM7_COSMO_Area_square_ang 346.94

PM7_COSMO_Volue_cubic_ang 380.82

PM7_Electron_Affinity_ev -0.529

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -4.229

PM7_Electronigativity_ev 4.229

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 1.8794074190836485

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

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

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

InChI 1/C15H21N5O2/c1-4-6-16-15(22)17-11-5-7-20(9-11)14(21)13-8-12(10(2)3)18-19-13/h1,8,10-11H,5-7,9H2,2-3H3,(H,18,19)(H2,16,17,22)/f/h16-18H

InChI_3D 1S/C15H21N5O2/c1-4-6-16-15(22)17-11-5-7-20(9-11)14(21)13-8-12(10(2)3)18-19-13/h1,8,10-11H,5-7,9H2,2-3H3,(H,18,19)(H2,16,17,22)/t11-/m1/s1

AuxInfo 1/1/N:1,12,13,2,8,14,9,3,10,15,11,5,4,6,7,20,19,17,16,18,21,22/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;s4;;;s8;;s8s10;;;s2;s5s12s13;d4;s5s16;s6s9s10;s7s11;s7s14;d6;d7;s1;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s19;s20;/rC:-3.4544,-6.6563,0;-2.952,-5.7917,0;;-.3065,.9518,0;1.0015,0,0;-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;1.2187,-2.0038,0;2.8381,-.8302,0;-2.4497,-4.927,0;2.0284,-1.417,0;.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;-.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;.9253,-1.599,0;1.5121,-2.4087,0;.8138,-2.2972,0;3.1315,-1.2351,0;2.5447,-.4253,0;3.243,-.5368,0;-2.882,-4.6758,0;-2.0173,-5.1782,0;2.3218,-1.8219,0;1.789,1.1056,0;-1.4426,-2.3317,0;-1.4473,-4.0637,0;

Duplicates CHEMBL5187685_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t0.sdf

Formula	C₁₅H₂₁N₅O₂
MW	303.36
InChIKey	BKKZPKDQLTYTRM-DZQFSFFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
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	0.4
logP	1.3997
PSA	90.12
MR	86.0626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.01679
PM7_Total_Energy_ev	-3645.75141
PM7_Electronic_Energy_ev	-26782.44624
PM7_Dipole_Debye	6.95542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	0.529
PM7_COSMO_Area_square_ang	346.94
PM7_COSMO_Volue_cubic_ang	380.82
PM7_Electron_Affinity_ev	-0.529
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-4.229
PM7_Electronigativity_ev	4.229
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	1.8794074190836485
OPENEYE_Name	1-[(3~{R})-1-(5-isopropyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]-3-prop-2-ynyl-urea
SMILES	C#CCNC(=O)NC1CCN(C1)C(=O)c2cc([nH]n2)C(C)C
Canonical_SMILES	C#CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C
InChI	1/C15H21N5O2/c1-4-6-16-15(22)17-11-5-7-20(9-11)14(21)13-8-12(10(2)3)18-19-13/h1,8,10-11H,5-7,9H2,2-3H3,(H,18,19)(H2,16,17,22)/f/h16-18H
InChI_3D	1S/C15H21N5O2/c1-4-6-16-15(22)17-11-5-7-20(9-11)14(21)13-8-12(10(2)3)18-19-13/h1,8,10-11H,5-7,9H2,2-3H3,(H,18,19)(H2,16,17,22)/t11-/m1/s1
AuxInfo	1/1/N:1,12,13,2,8,14,9,3,10,15,11,5,4,6,7,20,19,17,16,18,21,22/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;s4;;;s8;;s8s10;;;s2;s5s12s13;d4;s5s16;s6s9s10;s7s11;s7s14;d6;d7;s1;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s19;s20;/rC:-3.4544,-6.6563,0;-2.952,-5.7917,0;;-.3065,.9518,0;1.0015,0,0;-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;1.2187,-2.0038,0;2.8381,-.8302,0;-2.4497,-4.927,0;2.0284,-1.417,0;.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;-.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;.9253,-1.599,0;1.5121,-2.4087,0;.8138,-2.2972,0;3.1315,-1.2351,0;2.5447,-.4253,0;3.243,-.5368,0;-2.882,-4.6758,0;-2.0173,-5.1782,0;2.3218,-1.8219,0;1.789,1.1056,0;-1.4426,-2.3317,0;-1.4473,-4.0637,0;
Duplicates	CHEMBL5187685_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t0.sdf