CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102292_p7 (2439)

Formula C₁₆H₂₄N₅O

MW 302.4

InChIKey KDSSRYODOUSZPU-BJNQNEHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.1295

PSA 74.25

MR 93.0648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.82289

PM7_Total_Energy_ev -3509.92331

PM7_Electronic_Energy_ev -29057.82443

PM7_Dipole_Debye 3.14584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.375

PM7_LUMO_Energy_ev -3.135

PM7_COSMO_Area_square_ang 310.49

PM7_COSMO_Volue_cubic_ang 374.33

PM7_Electron_Affinity_ev 3.135

PM7_Ionization_Energy_ev 11.375

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -7.255

PM7_Electronigativity_ev 7.255

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 6.387745752427184

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)NCC

Canonical_SMILES CCNC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](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)/p+1/fC16H24N5O/h17,20-21H/q+1

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)/p+1

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:46nCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;-2.7278,-4.0096,0;3.0287,-6.5103,0;-1.7278,-4.0082,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7292,-3.0082,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;-2.7285,-3.5096,0;-2.7271,-4.5096,0;-3.2278,-4.0103,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.2278,-4.0075,0;-1.7271,-4.5082,0;2.8483,.7865,0;-1.2987,-1.2576,0;-2.1626,-2.7588,0;2.0414,-5.0818,0;

Duplicates CHEMBL102292_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p7.sdf

Formula	C₁₆H₂₄N₅O
MW	302.4
InChIKey	KDSSRYODOUSZPU-BJNQNEHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.1295
PSA	74.25
MR	93.0648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.82289
PM7_Total_Energy_ev	-3509.92331
PM7_Electronic_Energy_ev	-29057.82443
PM7_Dipole_Debye	3.14584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.375
PM7_LUMO_Energy_ev	-3.135
PM7_COSMO_Area_square_ang	310.49
PM7_COSMO_Volue_cubic_ang	374.33
PM7_Electron_Affinity_ev	3.135
PM7_Ionization_Energy_ev	11.375
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-7.255
PM7_Electronigativity_ev	7.255
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	6.387745752427184
OPENEYE_Name	1-ethyl-3-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)NCC
Canonical_SMILES	CCNC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](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)/p+1/fC16H24N5O/h17,20-21H/q+1
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)/p+1
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:46nCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;-2.7278,-4.0096,0;3.0287,-6.5103,0;-1.7278,-4.0082,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7292,-3.0082,0;.0028,-3.0058,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;-2.7285,-3.5096,0;-2.7271,-4.5096,0;-3.2278,-4.0103,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.2278,-4.0075,0;-1.7271,-4.5082,0;2.8483,.7865,0;-1.2987,-1.2576,0;-2.1626,-2.7588,0;2.0414,-5.0818,0;
Duplicates	CHEMBL102292_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102292_p7.sdf