CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191299_m1_p7 (2533600)

Formula C₂₃H₂₇N₄O

MW 375.49

InChIKey NAWFUJBIFOJDRO-MRZGTZFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.33188

PSA 51.78

MR 122.516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.24156

PM7_Total_Energy_ev -4222.97332

PM7_Electronic_Energy_ev -37454.57493

PM7_Dipole_Debye 4.01262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.516

PM7_LUMO_Energy_ev -3.089

PM7_COSMO_Area_square_ang 388.29

PM7_COSMO_Volue_cubic_ang 475.97

PM7_Electron_Affinity_ev 3.089

PM7_Ionization_Energy_ev 11.516

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -7.3025

PM7_Electronigativity_ev 7.3025

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 6.3280534294529485

OPENEYE_Name 2-[4-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperazin-4-ium-1-yl]benzonitrile

SMILES C(#N)c1ccccc1N2CC[NH+](CC2)CCCN3c4ccccc4CCC3=O

Canonical_SMILES N#Cc1ccccc1N1CC[NH+](CC1)CCCN1C(=O)CCc2c1cccc2

InChI 1/C23H26N4O/c24-18-20-7-2-3-8-21(20)26-16-14-25(15-17-26)12-5-13-27-22-9-4-1-6-19(22)10-11-23(27)28/h1-4,6-9H,5,10-17H2/p+1/fC23H27N4O/h25H/q+1

InChI_3D 1S/C23H26N4O/c24-18-20-7-2-3-8-21(20)26-16-14-25(15-17-26)12-5-13-27-22-9-4-1-6-19(22)10-11-23(27)28/h1-4,6-9H,5,10-17H2/p+1

AuxInfo 1/1/N:3,2,4,5,21,7,6,8,9,15,16,23,22,19,20,17,18,1,11,10,12,13,14,24,27,26,25,28/E:(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;s1d6;d7;d8s10;d9s11;;s11;s14s15;;;s17;s18;;s21;s21;t1;s13s14s22;s12s17s18;s19s20s23;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:3.2554,9.6885,0;5.8721,10.0928,0;;6.2123,9.1524,0;0,1.0089,0;4.8886,10.2741,0;.8707,-.4993,0;5.5625,8.3855,0;.8707,1.5185,0;4.2388,9.5072,0;1.7371,0,0;4.5724,8.559,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.2719,9.8698,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;6.1953,10.4743,0;-.4326,-.2506,0;6.7044,9.0639,0;-.4338,1.2576,0;4.7206,10.745,0;.8712,-.9993,0;5.7326,7.9154,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;2.1334,6.179,0;

Duplicates CHEMBL5191299_m1_p7;CHEMBL5222419_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p7.sdf

Formula	C₂₃H₂₇N₄O
MW	375.49
InChIKey	NAWFUJBIFOJDRO-MRZGTZFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.33188
PSA	51.78
MR	122.516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.24156
PM7_Total_Energy_ev	-4222.97332
PM7_Electronic_Energy_ev	-37454.57493
PM7_Dipole_Debye	4.01262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.516
PM7_LUMO_Energy_ev	-3.089
PM7_COSMO_Area_square_ang	388.29
PM7_COSMO_Volue_cubic_ang	475.97
PM7_Electron_Affinity_ev	3.089
PM7_Ionization_Energy_ev	11.516
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-7.3025
PM7_Electronigativity_ev	7.3025
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	6.3280534294529485
OPENEYE_Name	2-[4-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperazin-4-ium-1-yl]benzonitrile
SMILES	C(#N)c1ccccc1N2CC[NH+](CC2)CCCN3c4ccccc4CCC3=O
Canonical_SMILES	N#Cc1ccccc1N1CC[NH+](CC1)CCCN1C(=O)CCc2c1cccc2
InChI	1/C23H26N4O/c24-18-20-7-2-3-8-21(20)26-16-14-25(15-17-26)12-5-13-27-22-9-4-1-6-19(22)10-11-23(27)28/h1-4,6-9H,5,10-17H2/p+1/fC23H27N4O/h25H/q+1
InChI_3D	1S/C23H26N4O/c24-18-20-7-2-3-8-21(20)26-16-14-25(15-17-26)12-5-13-27-22-9-4-1-6-19(22)10-11-23(27)28/h1-4,6-9H,5,10-17H2/p+1
AuxInfo	1/1/N:3,2,4,5,21,7,6,8,9,15,16,23,22,19,20,17,18,1,11,10,12,13,14,24,27,26,25,28/E:(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;s1d6;d7;d8s10;d9s11;;s11;s14s15;;;s17;s18;;s21;s21;t1;s13s14s22;s12s17s18;s19s20s23;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:3.2554,9.6885,0;5.8721,10.0928,0;;6.2123,9.1524,0;0,1.0089,0;4.8886,10.2741,0;.8707,-.4993,0;5.5625,8.3855,0;.8707,1.5185,0;4.2388,9.5072,0;1.7371,0,0;4.5724,8.559,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.2719,9.8698,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;6.1953,10.4743,0;-.4326,-.2506,0;6.7044,9.0639,0;-.4338,1.2576,0;4.7206,10.745,0;.8712,-.9993,0;5.7326,7.9154,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;2.1334,6.179,0;
Duplicates	CHEMBL5191299_m1_p7;CHEMBL5222419_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p7.sdf