CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191299_m1_p0 (2533599)

Formula C₂₃H₂₆N₄O

MW 374.48

InChIKey NAWFUJBIFOJDRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.11768

PSA 50.58

MR 121.553

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.36937

PM7_Total_Energy_ev -4215.2351

PM7_Electronic_Energy_ev -36054.19943

PM7_Dipole_Debye 3.89805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 398.64

PM7_COSMO_Volue_cubic_ang 470.21

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.6752915313514865

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

SMILES C(#N)c1ccccc1N2CCN(CC2)CCCN3c4ccccc4CCC3=O

Canonical_SMILES N#Cc1ccccc1N1CCN(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

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

AuxInfo 1/0/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)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.898,8.538,0;2.6388,10.5331,0;;3.5048,10.033,0;0,1.0089,0;1.7698,10.0381,0;.8707,-.4993,0;3.5019,9.0278,0;.8707,1.5185,0;1.7669,9.0329,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.496,7.0225,0;1.7612,7.0276,0;3.493,6.0175,0;1.7582,6.0225,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;.029,8.0431,0;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3535,1.4968,0;2.6402,11.0331,0;-.4326,-.2506,0;3.9382,10.2824,0;-.4338,1.2576,0;1.3379,10.29,0;.8712,-.9993,0;3.9349,8.7779,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6675,7.4922,0;3.9882,6.9347,0;1.2684,6.9427,0;1.5924,7.4983,0;3.9855,6.1038,0;3.6645,5.5478,0;1.5841,5.5538,0;1.2663,6.1117,0;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;

Duplicates CHEMBL5191299_m1_p0;CHEMBL5222419_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p0.sdf

Formula	C₂₃H₂₆N₄O
MW	374.48
InChIKey	NAWFUJBIFOJDRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.11768
PSA	50.58
MR	121.553
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.36937
PM7_Total_Energy_ev	-4215.2351
PM7_Electronic_Energy_ev	-36054.19943
PM7_Dipole_Debye	3.89805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	398.64
PM7_COSMO_Volue_cubic_ang	470.21
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.6752915313514865
OPENEYE_Name	2-[4-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperazin-1-yl]benzonitrile
SMILES	C(#N)c1ccccc1N2CCN(CC2)CCCN3c4ccccc4CCC3=O
Canonical_SMILES	N#Cc1ccccc1N1CCN(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
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
AuxInfo	1/0/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)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.898,8.538,0;2.6388,10.5331,0;;3.5048,10.033,0;0,1.0089,0;1.7698,10.0381,0;.8707,-.4993,0;3.5019,9.0278,0;.8707,1.5185,0;1.7669,9.0329,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.496,7.0225,0;1.7612,7.0276,0;3.493,6.0175,0;1.7582,6.0225,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;.029,8.0431,0;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3535,1.4968,0;2.6402,11.0331,0;-.4326,-.2506,0;3.9382,10.2824,0;-.4338,1.2576,0;1.3379,10.29,0;.8712,-.9993,0;3.9349,8.7779,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6675,7.4922,0;3.9882,6.9347,0;1.2684,6.9427,0;1.5924,7.4983,0;3.9855,6.1038,0;3.6645,5.5478,0;1.5841,5.5538,0;1.2663,6.1117,0;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;
Duplicates	CHEMBL5191299_m1_p0;CHEMBL5222419_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191299_m1_p0.sdf