CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105261_p7 (5460)

Formula C₁₆H₂₃N₄O

MW 287.38

InChIKey ORJIHHLJBCQRBS-KCIVJRMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.9457

PSA 62.22

MR 89.8741

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.17072

PM7_Total_Energy_ev -3309.89498

PM7_Electronic_Energy_ev -25299.11707

PM7_Dipole_Debye 17.60543

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.118

PM7_LUMO_Energy_ev -3.585

PM7_COSMO_Area_square_ang 322.89

PM7_COSMO_Volue_cubic_ang 358.99

PM7_Electron_Affinity_ev 3.585

PM7_Ionization_Energy_ev 11.118

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -7.3515

PM7_Electronigativity_ev 7.3515

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 7.174373058542414

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

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

Canonical_SMILES CCC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C

InChI 1/C16H22N4O/c1-3-15(21)18-14-5-4-13-16(19-14)12(10-17-13)11-6-8-20(2)9-7-11/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,18,19,21)/p+1/fC16H23N4O/h18,20H/q+1

InChI_3D 1S/C16H22N4O/c1-3-15(21)18-14-5-4-13-16(19-14)12(10-17-13)11-6-8-20(2)9-7-11/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,18,19,21)/p+1

AuxInfo 1/1/N:14,15,16,1,2,9,10,11,12,3,13,4,6,7,8,5,18,20,17,19,21/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8s14;s5d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s20;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;-1.732,-1.0082,0;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;-3.4627,-2.0107,0;3.0287,-6.5103,0;-2.5974,-1.5094,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7335,-.0082,0;.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;-3.7133,-1.578,0;-3.2121,-2.4433,0;-3.8954,-2.2613,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;2.8483,.7865,0;-.8646,-2.007,0;2.0414,-5.0818,0;

Duplicates CHEMBL105261_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105261_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105261_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105261_p7.sdf

Formula	C₁₆H₂₃N₄O
MW	287.38
InChIKey	ORJIHHLJBCQRBS-KCIVJRMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.9457
PSA	62.22
MR	89.8741
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.17072
PM7_Total_Energy_ev	-3309.89498
PM7_Electronic_Energy_ev	-25299.11707
PM7_Dipole_Debye	17.60543
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.118
PM7_LUMO_Energy_ev	-3.585
PM7_COSMO_Area_square_ang	322.89
PM7_COSMO_Volue_cubic_ang	358.99
PM7_Electron_Affinity_ev	3.585
PM7_Ionization_Energy_ev	11.118
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-7.3515
PM7_Electronigativity_ev	7.3515
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	7.174373058542414
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]propanamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)CC
Canonical_SMILES	CCC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI	1/C16H22N4O/c1-3-15(21)18-14-5-4-13-16(19-14)12(10-17-13)11-6-8-20(2)9-7-11/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,18,19,21)/p+1/fC16H23N4O/h18,20H/q+1
InChI_3D	1S/C16H22N4O/c1-3-15(21)18-14-5-4-13-16(19-14)12(10-17-13)11-6-8-20(2)9-7-11/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,18,19,21)/p+1
AuxInfo	1/1/N:14,15,16,1,2,9,10,11,12,3,13,4,6,7,8,5,18,20,17,19,21/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8s14;s5d7;s3s6;s11s12s15;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s20;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;-1.732,-1.0082,0;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;-3.4627,-2.0107,0;3.0287,-6.5103,0;-2.5974,-1.5094,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;-1.7335,-.0082,0;.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;-3.7133,-1.578,0;-3.2121,-2.4433,0;-3.8954,-2.2613,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;2.8483,.7865,0;-.8646,-2.007,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105261_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105261_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105261_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105261_p7.sdf