CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102344_p7 (2500)

Formula C₁₉H₂₉N₄O

MW 329.46

InChIKey OYFCPNQKSRRLHS-GDPCBJQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 5

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 3.55

logP 4.116

PSA 62.22

MR 104.295

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.81768

PM7_Total_Energy_ev -3759.78968

PM7_Electronic_Energy_ev -30489.77828

PM7_Dipole_Debye 20.73841

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.106

PM7_LUMO_Energy_ev -3.576

PM7_COSMO_Area_square_ang 382.93

PM7_COSMO_Volue_cubic_ang 422.74

PM7_Electron_Affinity_ev 3.576

PM7_Ionization_Energy_ev 11.106

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -7.341

PM7_Electronigativity_ev 7.341

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 7.156743824701195

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

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

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

InChI 1/C19H28N4O/c1-3-4-5-6-18(24)21-17-8-7-16-19(22-17)15(13-20-16)14-9-11-23(2)12-10-14/h7-8,13-14,20H,3-6,9-12H2,1-2H3,(H,21,22,24)/p+1/fC19H29N4O/h21,23H/q+1

InChI_3D 1S/C19H28N4O/c1-3-4-5-6-18(24)21-17-8-7-16-19(22-17)15(13-20-16)14-9-11-23(2)12-10-14/h7-8,13-14,20H,3-6,9-12H2,1-2H3,(H,21,22,24)/p+1

AuxInfo 1/1/N:14,15,17,19,18,16,1,2,9,10,11,12,3,13,4,6,7,8,5,21,23,20,22,24/E:(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14;s16;s17s18;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;s17;s17;s18;s18;s19;s19;s21;s23;s22;/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;-5.1905,-5.0131,0;3.0287,-6.5103,0;-1.7292,-3.0082,0;-4.3252,-4.5119,0;-2.5946,-3.5094,0;-3.4599,-4.0107,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.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;-4.9399,-5.4457,0;-5.4411,-4.5804,0;-5.6232,-5.2637,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-3.7105,-3.578,0;-3.2093,-4.4433,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL102344_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102344_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102344_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102344_p7.sdf

Formula	C₁₉H₂₉N₄O
MW	329.46
InChIKey	OYFCPNQKSRRLHS-GDPCBJQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	5
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	3.55
logP	4.116
PSA	62.22
MR	104.295
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.81768
PM7_Total_Energy_ev	-3759.78968
PM7_Electronic_Energy_ev	-30489.77828
PM7_Dipole_Debye	20.73841
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.106
PM7_LUMO_Energy_ev	-3.576
PM7_COSMO_Area_square_ang	382.93
PM7_COSMO_Volue_cubic_ang	422.74
PM7_Electron_Affinity_ev	3.576
PM7_Ionization_Energy_ev	11.106
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-7.341
PM7_Electronigativity_ev	7.341
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	7.156743824701195
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]hexanamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI	1/C19H28N4O/c1-3-4-5-6-18(24)21-17-8-7-16-19(22-17)15(13-20-16)14-9-11-23(2)12-10-14/h7-8,13-14,20H,3-6,9-12H2,1-2H3,(H,21,22,24)/p+1/fC19H29N4O/h21,23H/q+1
InChI_3D	1S/C19H28N4O/c1-3-4-5-6-18(24)21-17-8-7-16-19(22-17)15(13-20-16)14-9-11-23(2)12-10-14/h7-8,13-14,20H,3-6,9-12H2,1-2H3,(H,21,22,24)/p+1
AuxInfo	1/1/N:14,15,17,19,18,16,1,2,9,10,11,12,3,13,4,6,7,8,5,21,23,20,22,24/E:(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;;s9;s10;s4s9s10;;;s8;s14;s16;s17s18;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;s17;s17;s18;s18;s19;s19;s21;s23;s22;/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;-5.1905,-5.0131,0;3.0287,-6.5103,0;-1.7292,-3.0082,0;-4.3252,-4.5119,0;-2.5946,-3.5094,0;-3.4599,-4.0107,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.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;-4.9399,-5.4457,0;-5.4411,-4.5804,0;-5.6232,-5.2637,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-4.5758,-4.0792,0;-4.0746,-4.9445,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-3.7105,-3.578,0;-3.2093,-4.4433,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL102344_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102344_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102344_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102344_p7.sdf