CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196873_m1_p7 (2539718)

Formula C₂₁H₂₇N₄O

MW 351.47

InChIKey UWUBDOPGNONVDN-XKWOZEPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

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 1.92

logP 2.8552

PSA 40.88

MR 115.596

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.93411

PM7_Total_Energy_ev -3977.89348

PM7_Electronic_Energy_ev -34407.66955

PM7_Dipole_Debye 5.14607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.381

PM7_LUMO_Energy_ev -3.089

PM7_COSMO_Area_square_ang 368.13

PM7_COSMO_Volue_cubic_ang 438.46

PM7_Electron_Affinity_ev 3.089

PM7_Ionization_Energy_ev 11.381

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -7.235

PM7_Electronigativity_ev 7.235

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 6.312738181379643

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

SMILES c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccccn4

Canonical_SMILES O=C1CCc2c(N1CCC[NH+]1CCN(CC1)c1ccccn1)cccc2

InChI 1/C21H26N4O/c26-21-10-9-18-6-1-2-7-19(18)25(21)13-5-12-23-14-16-24(17-15-23)20-8-3-4-11-22-20/h1-4,6-8,11H,5,9-10,12-17H2/p+1/fC21H27N4O/h23H/q+1

InChI_3D 1S/C21H26N4O/c26-21-10-9-18-6-1-2-7-19(18)25(21)13-5-12-23-14-16-24(17-15-23)20-8-3-4-11-22-20/h1-4,6-8,11H,5,9-10,12-17H2/p+1

AuxInfo 1/1/N:1,2,3,4,19,5,6,7,13,14,8,21,20,17,18,15,16,9,10,11,12,22,25,24,23,26/E:(14,15)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s9;s12s13;;;s15;s16;;s19;s19;d8s11;s10s12s20;s11s15s16;s17s18s21;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0089,0;4.8769,10.2672,0;5.8619,10.0946,0;.8707,-.4993,0;.8707,1.5185,0;4.2304,9.5043,0;6.2039,9.1494,0;1.7371,0,0;1.7414,1.0089,0;4.5724,8.559,0;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;5.5609,8.3768,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;4.7067,10.7374,0;6.1834,10.4775,0;.8712,-.9993,0;.8707,2.0185,0;3.7383,9.5927,0;6.6964,9.0631,0;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 CHEMBL5196873_m1_p7;CHEMBL5222201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p7.sdf

Formula	C₂₁H₂₇N₄O
MW	351.47
InChIKey	UWUBDOPGNONVDN-XKWOZEPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
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	1.92
logP	2.8552
PSA	40.88
MR	115.596
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.93411
PM7_Total_Energy_ev	-3977.89348
PM7_Electronic_Energy_ev	-34407.66955
PM7_Dipole_Debye	5.14607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.381
PM7_LUMO_Energy_ev	-3.089
PM7_COSMO_Area_square_ang	368.13
PM7_COSMO_Volue_cubic_ang	438.46
PM7_Electron_Affinity_ev	3.089
PM7_Ionization_Energy_ev	11.381
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-7.235
PM7_Electronigativity_ev	7.235
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	6.312738181379643
OPENEYE_Name	1-[3-[4-(2-pyridyl)piperazin-1-ium-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccccn4
Canonical_SMILES	O=C1CCc2c(N1CCC[NH+]1CCN(CC1)c1ccccn1)cccc2
InChI	1/C21H26N4O/c26-21-10-9-18-6-1-2-7-19(18)25(21)13-5-12-23-14-16-24(17-15-23)20-8-3-4-11-22-20/h1-4,6-8,11H,5,9-10,12-17H2/p+1/fC21H27N4O/h23H/q+1
InChI_3D	1S/C21H26N4O/c26-21-10-9-18-6-1-2-7-19(18)25(21)13-5-12-23-14-16-24(17-15-23)20-8-3-4-11-22-20/h1-4,6-8,11H,5,9-10,12-17H2/p+1
AuxInfo	1/1/N:1,2,3,4,19,5,6,7,13,14,8,21,20,17,18,15,16,9,10,11,12,22,25,24,23,26/E:(14,15)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s9;s12s13;;;s15;s16;;s19;s19;d8s11;s10s12s20;s11s15s16;s17s18s21;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0089,0;4.8769,10.2672,0;5.8619,10.0946,0;.8707,-.4993,0;.8707,1.5185,0;4.2304,9.5043,0;6.2039,9.1494,0;1.7371,0,0;1.7414,1.0089,0;4.5724,8.559,0;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;5.5609,8.3768,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;4.7067,10.7374,0;6.1834,10.4775,0;.8712,-.9993,0;.8707,2.0185,0;3.7383,9.5927,0;6.6964,9.0631,0;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	CHEMBL5196873_m1_p7;CHEMBL5222201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p7.sdf