CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187685_t1 (2529610)

Formula C₁₅H₂₁N₅O₂

MW 303.36

InChIKey BKKZPKDQLTYTRM-AXLNRMEONA-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 0.06

logP 1.3997

PSA 90.12

MR 86.0626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.93781

PM7_Total_Energy_ev -3645.84875

PM7_Electronic_Energy_ev -26703.90249

PM7_Dipole_Debye 7.21539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 347.97

PM7_COSMO_Volue_cubic_ang 376.41

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 2.391607189119171

OPENEYE_Name 1-[(3~{R})-1-(3-isopropyl-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)C(C)C

Canonical_SMILES C#CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h16-17,19H

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;;d3;s3;s4;;;s8;;s8s10;;;s2;s5s12s13;s4;d5s16;s6s9s10;s7s11;s7s14;d6;d7;s1;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s19;s20;/rC:8.0271,4.2935,0;7.1118,3.8907,0;;1.0015,0,0;-.3065,.9518,0;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;-1.5663,.3092,0;-.9491,2.2116,0;6.1965,3.4879,0;-1.2577,1.2604,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.257,1.6884,0;5.2812,3.0852,0;1.1805,-1.7228,0;5.9788,1.4998,0;8.4848,4.4948,0;-.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;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;6.3979,3.0303,0;5.9951,3.9456,0;-1.7333,1.4147,0;1.789,1.1056,0;3.8538,1.984,0;4.878,3.3808,0;

Duplicates CHEMBL5187685_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t1.sdf

Formula	C₁₅H₂₁N₅O₂
MW	303.36
InChIKey	BKKZPKDQLTYTRM-AXLNRMEONA-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	0.06
logP	1.3997
PSA	90.12
MR	86.0626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.93781
PM7_Total_Energy_ev	-3645.84875
PM7_Electronic_Energy_ev	-26703.90249
PM7_Dipole_Debye	7.21539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	347.97
PM7_COSMO_Volue_cubic_ang	376.41
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	2.391607189119171
OPENEYE_Name	1-[(3~{R})-1-(3-isopropyl-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)C(C)C
Canonical_SMILES	C#CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h16-17,19H
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;;d3;s3;s4;;;s8;;s8s10;;;s2;s5s12s13;s4;d5s16;s6s9s10;s7s11;s7s14;d6;d7;s1;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s19;s20;/rC:8.0271,4.2935,0;7.1118,3.8907,0;;1.0015,0,0;-.3065,.9518,0;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;-1.5663,.3092,0;-.9491,2.2116,0;6.1965,3.4879,0;-1.2577,1.2604,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.257,1.6884,0;5.2812,3.0852,0;1.1805,-1.7228,0;5.9788,1.4998,0;8.4848,4.4948,0;-.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;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;6.3979,3.0303,0;5.9951,3.9456,0;-1.7333,1.4147,0;1.789,1.1056,0;3.8538,1.984,0;4.878,3.3808,0;
Duplicates	CHEMBL5187685_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187685_t1.sdf