CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195238_p7 (2537928)

Formula C₁₉H₂₁ClN₃O

MW 342.85

InChIKey PBKZMXURVNDHPJ-HISQEXQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.029

PSA 61.5

MR 100.589

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.96856

PM7_Total_Energy_ev -3731.42187

PM7_Electronic_Energy_ev -26848.17345

PM7_Dipole_Debye 10.11616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 383.06

PM7_COSMO_Volue_cubic_ang 413.16

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -7.5465

PM7_Electronigativity_ev 7.5465

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 7.504238008960337

OPENEYE_Name (3-anilino-3-oxo-propyl)-[2-(5-chloro-1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc(cc1)NC(=O)CC[NH2+]CCc2c[nH]c3c2cc(cc3)Cl

Canonical_SMILES O=C(Nc1ccccc1)CC[NH2+]CCc1c[nH]c2c1cc(Cl)cc2

InChI 1/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)/p+1/fC19H21ClN3O/h21,23H/q+1

InChI_3D 1S/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)/p+1

AuxInfo 1/1/N:1,2,3,5,6,7,4,16,17,18,19,8,9,11,14,13,10,12,15,24,22,20,21,23/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;s11;s15;s16;s17;s9s12;s13s15;s18s19;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:6.4559,-9.09,0;5.4771,-8.8849,0;7.1272,-8.3488,0;.868,1.5138,0;5.1665,-7.9289,0;6.8166,-7.3928,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8347,-7.178,0;;4.5476,-6.0189,0;3.0028,-1.2636,0;4.2387,-5.0679,0;3.3117,-2.2146,0;3.9297,-4.1168,0;2.6938,1.3169,0;5.5258,-6.2269,0;3.6207,-3.1657,0;3.8785,-6.762,0;-.8653,-.5013,0;6.6104,-9.5655,0;5.1431,-9.2569,0;7.6161,-8.4535,0;.868,2.0138,0;4.6772,-7.8263,0;7.1523,-7.0222,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7631,-5.2223,0;4.7142,-4.9134,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;5.8603,-5.8553,0;4.0962,-3.0112,0;3.1452,-3.3202,0;

Duplicates CHEMBL5195238_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p7.sdf

Formula	C₁₉H₂₁ClN₃O
MW	342.85
InChIKey	PBKZMXURVNDHPJ-HISQEXQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.029
PSA	61.5
MR	100.589
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.96856
PM7_Total_Energy_ev	-3731.42187
PM7_Electronic_Energy_ev	-26848.17345
PM7_Dipole_Debye	10.11616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	383.06
PM7_COSMO_Volue_cubic_ang	413.16
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-7.5465
PM7_Electronigativity_ev	7.5465
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	7.504238008960337
OPENEYE_Name	(3-anilino-3-oxo-propyl)-[2-(5-chloro-1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)CC[NH2+]CCc2c[nH]c3c2cc(cc3)Cl
Canonical_SMILES	O=C(Nc1ccccc1)CC[NH2+]CCc1c[nH]c2c1cc(Cl)cc2
InChI	1/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)/p+1/fC19H21ClN3O/h21,23H/q+1
InChI_3D	1S/C19H20ClN3O/c20-15-6-7-18-17(12-15)14(13-22-18)8-10-21-11-9-19(24)23-16-4-2-1-3-5-16/h1-7,12-13,21-22H,8-11H2,(H,23,24)/p+1
AuxInfo	1/1/N:1,2,3,5,6,7,4,16,17,18,19,8,9,11,14,13,10,12,15,24,22,20,21,23/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;s11;s15;s16;s17;s9s12;s13s15;s18s19;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:6.4559,-9.09,0;5.4771,-8.8849,0;7.1272,-8.3488,0;.868,1.5138,0;5.1665,-7.9289,0;6.8166,-7.3928,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8347,-7.178,0;;4.5476,-6.0189,0;3.0028,-1.2636,0;4.2387,-5.0679,0;3.3117,-2.2146,0;3.9297,-4.1168,0;2.6938,1.3169,0;5.5258,-6.2269,0;3.6207,-3.1657,0;3.8785,-6.762,0;-.8653,-.5013,0;6.6104,-9.5655,0;5.1431,-9.2569,0;7.6161,-8.4535,0;.868,2.0138,0;4.6772,-7.8263,0;7.1523,-7.0222,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7631,-5.2223,0;4.7142,-4.9134,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;5.8603,-5.8553,0;4.0962,-3.0112,0;3.1452,-3.3202,0;
Duplicates	CHEMBL5195238_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195238_p7.sdf