CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102292_p0 (2438)

Formula C₁₆H₂₃N₅O

MW 301.39

InChIKey KDSSRYODOUSZPU-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.9153

PSA 73.05

MR 92.1021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.13034

PM7_Total_Energy_ev -3501.58645

PM7_Electronic_Energy_ev -27423.8198

PM7_Dipole_Debye 5.47165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 331.82

PM7_COSMO_Volue_cubic_ang 375.13

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.3124275286757037

OPENEYE_Name 1-ethyl-3-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]urea

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)NCC

Canonical_SMILES CCNC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C

InChI 1/C16H23N5O/c1-3-17-16(22)20-14-5-4-13-15(19-14)12(10-18-13)11-6-8-21(2)9-7-11/h4-5,10-11,18H,3,6-9H2,1-2H3,(H2,17,19,20,22)/f/h17,20H

InChI_3D 1S/C16H23N5O/c1-3-17-16(22)20-14-5-4-13-15(19-14)12(10-18-13)11-6-8-21(2)9-7-11/h4-5,10-11,18H,3,6-9H2,1-2H3,(H2,17,19,20,22)

AuxInfo 1/1/N:14,15,16,1,2,9,10,11,12,3,13,4,6,7,5,8,21,18,17,20,19,22/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s14;s5d7;s3s6;s11s12s15;s7s8;s8s16;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s20;s21;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;-2.7278,-4.0096,0;1.8776,-5.0617,0;-1.7278,-4.0082,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;-1.7292,-3.0082,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;-2.7285,-3.5096,0;-2.7271,-4.5096,0;-3.2278,-4.0103,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-1.2278,-4.0075,0;-1.7271,-4.5082,0;2.8483,.7865,0;-1.2987,-1.2576,0;-2.1626,-2.7588,0;

Duplicates CHEMBL102292_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p0.sdf

Formula	C₁₆H₂₃N₅O
MW	301.39
InChIKey	KDSSRYODOUSZPU-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.9153
PSA	73.05
MR	92.1021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.13034
PM7_Total_Energy_ev	-3501.58645
PM7_Electronic_Energy_ev	-27423.8198
PM7_Dipole_Debye	5.47165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	331.82
PM7_COSMO_Volue_cubic_ang	375.13
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.3124275286757037
OPENEYE_Name	1-ethyl-3-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)NCC
Canonical_SMILES	CCNC(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(CC1)C
InChI	1/C16H23N5O/c1-3-17-16(22)20-14-5-4-13-15(19-14)12(10-18-13)11-6-8-21(2)9-7-11/h4-5,10-11,18H,3,6-9H2,1-2H3,(H2,17,19,20,22)/f/h17,20H
InChI_3D	1S/C16H23N5O/c1-3-17-16(22)20-14-5-4-13-15(19-14)12(10-18-13)11-6-8-21(2)9-7-11/h4-5,10-11,18H,3,6-9H2,1-2H3,(H2,17,19,20,22)
AuxInfo	1/1/N:14,15,16,1,2,9,10,11,12,3,13,4,6,7,5,8,21,18,17,20,19,22/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s14;s5d7;s3s6;s11s12s15;s7s8;s8s16;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s20;s21;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;-2.7278,-4.0096,0;1.8776,-5.0617,0;-1.7278,-4.0082,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;-1.7292,-3.0082,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;-2.7285,-3.5096,0;-2.7271,-4.5096,0;-3.2278,-4.0103,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;-1.2278,-4.0075,0;-1.7271,-4.5082,0;2.8483,.7865,0;-1.2987,-1.2576,0;-2.1626,-2.7588,0;
Duplicates	CHEMBL102292_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p0.sdf