CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192644_p7 (2535053)

Formula C₂₀H₂₉N₄O₃

MW 373.47

InChIKey WFDUZHSVPNCEPO-BDQJQBTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.0952

PSA 73.2

MR 107.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.86538

PM7_Total_Energy_ev -4470.09242

PM7_Electronic_Energy_ev -39383.84786

PM7_Dipole_Debye 15.90342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.966

PM7_LUMO_Energy_ev -3.691

PM7_COSMO_Area_square_ang 389.43

PM7_COSMO_Volue_cubic_ang 477.35

PM7_Electron_Affinity_ev 3.691

PM7_Ionization_Energy_ev 10.966

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -7.3285

PM7_Electronigativity_ev 7.3285

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 7.382393436426117

OPENEYE_Name (2~{R})-~{N}-cyclopropyl-~{N}-[[1-(3-methoxypropyl)pyrrolo[3,2-b]pyridin-3-yl]methyl]morpholin-4-ium-2-carboxamide

SMILES c1cc2c(c(cn2CCCOC)CN(C(=O)C3C[NH2+]CCO3)C4CC4)nc1

Canonical_SMILES COCCCn1cc(c2c1cccn2)CN(C(=O)[C@H]1C[NH2+]CCO1)C1CC1

InChI 1/C20H28N4O3/c1-26-10-3-9-23-13-15(19-17(23)4-2-7-22-19)14-24(16-5-6-16)20(25)18-12-21-8-11-27-18/h2,4,7,13,16,18,21H,3,5-6,8-12,14H2,1H3/p+1/fC20H29N4O3/h21H/q+1

InChI_3D 1S/C20H28N4O3/c1-26-10-3-9-23-13-15(19-17(23)4-2-7-22-19)14-24(16-5-6-16)20(25)18-12-21-8-11-27-18/h2,4,7,13,16,18,21H,3,5-6,8-12,14H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:16,1,18,2,9,10,3,11,19,20,13,12,4,17,5,15,7,14,6,8,23,21,22,24,25,27,26/E:(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s5;s2d6;;;s9;;;s11;s8s12;s9s10;;s5;;s18;s18;d3s6;s4s7s19;s11s12;s8s15s17;d8;s13s14;s16s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;4.2899,-3.4285,0;2.7569,-5.311,0;1.7667,-5.4504,0;6.9432,-2.3956,0;5.332,-1.7519,0;6.5702,-3.3291,0;4.959,-2.6854,0;2.1407,-4.521,0;4.2391,5.0662,0;3.0028,-2.2695,0;3.3119,2.2131,0;3.0029,1.262,0;3.621,3.1641,0;.868,-1.5037,0;2.6938,.311,0;6.3221,-1.6118,0;3.3117,-3.2205,0;4.5988,-4.3796,0;5.5763,-3.4787,0;3.93,4.1152,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.9114,-5.7865,0;3.1985,-5.0764,0;1.2775,-5.347,0;1.7496,-5.9502,0;7.2755,-2.0221,0;7.3685,-2.6585,0;4.8426,-1.6494,0;5.3485,-1.2522,0;7.0599,-3.4302,0;6.5567,-3.8289,0;4.5345,-2.4212,0;1.7165,-4.2563,0;3.7635,5.2208,0;4.7146,4.9117,0;4.3936,5.5418,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4784,1.1075,0;2.5273,1.4166,0;3.1454,3.3187,0;4.0965,3.0096,0;6.1662,-1.1367,0;6.7625,-1.3749,0;

Duplicates CHEMBL5192644_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192644_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192644_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192644_p7.sdf

Formula	C₂₀H₂₉N₄O₃
MW	373.47
InChIKey	WFDUZHSVPNCEPO-BDQJQBTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.0952
PSA	73.2
MR	107.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.86538
PM7_Total_Energy_ev	-4470.09242
PM7_Electronic_Energy_ev	-39383.84786
PM7_Dipole_Debye	15.90342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.966
PM7_LUMO_Energy_ev	-3.691
PM7_COSMO_Area_square_ang	389.43
PM7_COSMO_Volue_cubic_ang	477.35
PM7_Electron_Affinity_ev	3.691
PM7_Ionization_Energy_ev	10.966
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-7.3285
PM7_Electronigativity_ev	7.3285
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	7.382393436426117
OPENEYE_Name	(2~{R})-~{N}-cyclopropyl-~{N}-[[1-(3-methoxypropyl)pyrrolo[3,2-b]pyridin-3-yl]methyl]morpholin-4-ium-2-carboxamide
SMILES	c1cc2c(c(cn2CCCOC)CN(C(=O)C3C[NH2+]CCO3)C4CC4)nc1
Canonical_SMILES	COCCCn1cc(c2c1cccn2)CN(C(=O)[C@H]1C[NH2+]CCO1)C1CC1
InChI	1/C20H28N4O3/c1-26-10-3-9-23-13-15(19-17(23)4-2-7-22-19)14-24(16-5-6-16)20(25)18-12-21-8-11-27-18/h2,4,7,13,16,18,21H,3,5-6,8-12,14H2,1H3/p+1/fC20H29N4O3/h21H/q+1
InChI_3D	1S/C20H28N4O3/c1-26-10-3-9-23-13-15(19-17(23)4-2-7-22-19)14-24(16-5-6-16)20(25)18-12-21-8-11-27-18/h2,4,7,13,16,18,21H,3,5-6,8-12,14H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:16,1,18,2,9,10,3,11,19,20,13,12,4,17,5,15,7,14,6,8,23,21,22,24,25,27,26/E:(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s5;s2d6;;;s9;;;s11;s8s12;s9s10;;s5;;s18;s18;d3s6;s4s7s19;s11s12;s8s15s17;d8;s13s14;s16s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;4.2899,-3.4285,0;2.7569,-5.311,0;1.7667,-5.4504,0;6.9432,-2.3956,0;5.332,-1.7519,0;6.5702,-3.3291,0;4.959,-2.6854,0;2.1407,-4.521,0;4.2391,5.0662,0;3.0028,-2.2695,0;3.3119,2.2131,0;3.0029,1.262,0;3.621,3.1641,0;.868,-1.5037,0;2.6938,.311,0;6.3221,-1.6118,0;3.3117,-3.2205,0;4.5988,-4.3796,0;5.5763,-3.4787,0;3.93,4.1152,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.9114,-5.7865,0;3.1985,-5.0764,0;1.2775,-5.347,0;1.7496,-5.9502,0;7.2755,-2.0221,0;7.3685,-2.6585,0;4.8426,-1.6494,0;5.3485,-1.2522,0;7.0599,-3.4302,0;6.5567,-3.8289,0;4.5345,-2.4212,0;1.7165,-4.2563,0;3.7635,5.2208,0;4.7146,4.9117,0;4.3936,5.5418,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4784,1.1075,0;2.5273,1.4166,0;3.1454,3.3187,0;4.0965,3.0096,0;6.1662,-1.1367,0;6.7625,-1.3749,0;
Duplicates	CHEMBL5192644_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192644_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192644_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192644_p7.sdf