CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104720_p7 (4914)

Formula C₁₇H₂₃N₄O

MW 299.4

InChIKey LVNGFTRMMWFHRF-KSRQRHCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

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 2.11

logP 2.9457

PSA 62.22

MR 92.5671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.15326

PM7_Total_Energy_ev -3431.63647

PM7_Electronic_Energy_ev -26773.98519

PM7_Dipole_Debye 17.90171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.14

PM7_LUMO_Energy_ev -3.584

PM7_COSMO_Area_square_ang 333.39

PM7_COSMO_Volue_cubic_ang 375.2

PM7_Electron_Affinity_ev 3.584

PM7_Ionization_Energy_ev 11.14

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -7.362

PM7_Electronigativity_ev 7.362

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 7.172980942297512

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)C4CC4

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)C1CC1

InChI 1/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)/p+1/fC17H23N4O/h20-21H/q+1

InChI_3D 1S/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)/p+1

AuxInfo 1/1/N:17,9,10,1,2,11,12,13,14,3,15,16,4,6,7,5,8,19,18,21,20,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s9;;;s11;s12;s4s11s12;s8s9s10;;s5d7;s3s6;s13s14s17;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s21;s20;/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;-1.3859,-3.9495,0;-2.3711,-3.7775,0;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;-1.7292,-3.0082,0;3.0287,-6.5103,0;.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;-1.3852,-4.4495,0;-.8936,-3.8621,0;-2.8047,-3.5286,0;-2.5411,-4.2478,0;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;-2.0515,-2.6259,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL104720_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p7.sdf

Formula	C₁₇H₂₃N₄O
MW	299.4
InChIKey	LVNGFTRMMWFHRF-KSRQRHCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
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	2.11
logP	2.9457
PSA	62.22
MR	92.5671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.15326
PM7_Total_Energy_ev	-3431.63647
PM7_Electronic_Energy_ev	-26773.98519
PM7_Dipole_Debye	17.90171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.14
PM7_LUMO_Energy_ev	-3.584
PM7_COSMO_Area_square_ang	333.39
PM7_COSMO_Volue_cubic_ang	375.2
PM7_Electron_Affinity_ev	3.584
PM7_Ionization_Energy_ev	11.14
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-7.362
PM7_Electronigativity_ev	7.362
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	7.172980942297512
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)C4CC4
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)C1CC1
InChI	1/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)/p+1/fC17H23N4O/h20-21H/q+1
InChI_3D	1S/C17H22N4O/c1-21-8-6-11(7-9-21)13-10-18-14-4-5-15(19-16(13)14)20-17(22)12-2-3-12/h4-5,10-12,18H,2-3,6-9H2,1H3,(H,19,20,22)/p+1
AuxInfo	1/1/N:17,9,10,1,2,11,12,13,14,3,15,16,4,6,7,5,8,19,18,21,20,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s9;;;s11;s12;s4s11s12;s8s9s10;;s5d7;s3s6;s13s14s17;s7s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s21;s20;/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;-1.3859,-3.9495,0;-2.3711,-3.7775,0;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;-1.7292,-3.0082,0;3.0287,-6.5103,0;.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;-1.3852,-4.4495,0;-.8936,-3.8621,0;-2.8047,-3.5286,0;-2.5411,-4.2478,0;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;-2.0515,-2.6259,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104720_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104720_p7.sdf