CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194608_p7 (2537229)

Formula C₂₀H₂₉N₄O₃

MW 373.47

InChIKey WTPQWYOTUUWXSJ-MDZUCIOHNA-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 0.22

logP 2.0952

PSA 73.2

MR 107.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.69056

PM7_Total_Energy_ev -4470.19012

PM7_Electronic_Energy_ev -39523.10899

PM7_Dipole_Debye 16.84701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.823

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 385.26

PM7_COSMO_Volue_cubic_ang 474.25

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 10.823

PM7_Energy_Gap_ev 6.902

PM7_Global_Hardness_ev 3.451

PM7_Global_Softness_ev 0.28977108084613157

PM7_Chemical_Potential_ev -7.372

PM7_Electronigativity_ev 7.372

PM7_Back_Donation_Energy_ev -0.86275

PM7_Electrophilicity_ev 7.874005215879455

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

SMILES c1cncc2c1n(cc2CN(C(=O)C3C[NH2+]CCO3)C4CC4)CCCOC

Canonical_SMILES COCCCn1cc(c2c1ccnc2)CN(C(=O)[C@@H]1OCC[NH2+]C1)C1CC1

InChI 1/C20H28N4O3/c1-26-9-2-8-23-13-15(17-11-21-6-5-18(17)23)14-24(16-3-4-16)20(25)19-12-22-7-10-27-19/h5-6,11,13,16,19,22H,2-4,7-10,12,14H2,1H3/p+1/fC20H29N4O3/h22H/q+1

InChI_3D 1S/C20H28N4O3/c1-26-9-2-8-23-13-15(17-11-21-6-5-18(17)23)14-24(16-3-4-16)20(25)19-12-22-7-10-27-19/h5-6,11,13,16,19,22H,2-4,7-10,12,14H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:16,18,9,10,1,2,11,19,20,13,3,12,4,17,6,15,5,7,14,8,21,23,22,24,25,27,26/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;;;s9;;;s11;s8s12;s9s10;;s6;;s18;s18;s2d3;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;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;2.6938,-1.3184,0;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;0,-1.0058,0;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;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;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;4.7146,4.9117,0;3.7635,5.2208,0;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 CHEMBL5194608_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194608_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194608_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194608_p7.sdf

Formula	C₂₀H₂₉N₄O₃
MW	373.47
InChIKey	WTPQWYOTUUWXSJ-MDZUCIOHNA-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	0.22
logP	2.0952
PSA	73.2
MR	107.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.69056
PM7_Total_Energy_ev	-4470.19012
PM7_Electronic_Energy_ev	-39523.10899
PM7_Dipole_Debye	16.84701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.823
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	385.26
PM7_COSMO_Volue_cubic_ang	474.25
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	10.823
PM7_Energy_Gap_ev	6.902
PM7_Global_Hardness_ev	3.451
PM7_Global_Softness_ev	0.28977108084613157
PM7_Chemical_Potential_ev	-7.372
PM7_Electronigativity_ev	7.372
PM7_Back_Donation_Energy_ev	-0.86275
PM7_Electrophilicity_ev	7.874005215879455
OPENEYE_Name	(2~{R})-~{N}-cyclopropyl-~{N}-[[1-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-3-yl]methyl]morpholin-4-ium-2-carboxamide
SMILES	c1cncc2c1n(cc2CN(C(=O)C3C[NH2+]CCO3)C4CC4)CCCOC
Canonical_SMILES	COCCCn1cc(c2c1ccnc2)CN(C(=O)[C@@H]1OCC[NH2+]C1)C1CC1
InChI	1/C20H28N4O3/c1-26-9-2-8-23-13-15(17-11-21-6-5-18(17)23)14-24(16-3-4-16)20(25)19-12-22-7-10-27-19/h5-6,11,13,16,19,22H,2-4,7-10,12,14H2,1H3/p+1/fC20H29N4O3/h22H/q+1
InChI_3D	1S/C20H28N4O3/c1-26-9-2-8-23-13-15(17-11-21-6-5-18(17)23)14-24(16-3-4-16)20(25)19-12-22-7-10-27-19/h5-6,11,13,16,19,22H,2-4,7-10,12,14H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:16,18,9,10,1,2,11,19,20,13,3,12,4,17,6,15,5,7,14,8,21,23,22,24,25,27,26/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;;;s9;;;s11;s8s12;s9s10;;s6;;s18;s18;s2d3;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;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;2.6938,-1.3184,0;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;0,-1.0058,0;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;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;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;4.7146,4.9117,0;3.7635,5.2208,0;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	CHEMBL5194608_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194608_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194608_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194608_p7.sdf