CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196873_m1_p0 (2539717)

Formula C₂₁H₂₆N₄O

MW 350.46

InChIKey UWUBDOPGNONVDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

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 1.92

logP 2.641

PSA 39.68

MR 114.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.57495

PM7_Total_Energy_ev -3970.16908

PM7_Electronic_Energy_ev -33090.16458

PM7_Dipole_Debye 1.1624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 378.03

PM7_COSMO_Volue_cubic_ang 437.98

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.2535

PM7_Electronigativity_ev 4.2535

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.1347802064896757

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

SMILES c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccccn4

Canonical_SMILES O=C1CCc2c(N1CCCN1CCN(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

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

AuxInfo 1/0/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)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;1.7652,10.0253,0;2.6298,10.5278,0;.8707,-.4993,0;.8707,1.5185,0;1.7624,9.0252,0;3.5004,10.0253,0;1.7371,0,0;1.7414,1.0089,0;2.6329,8.5227,0;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;3.5063,9.0201,0;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3322,10.2752,0;2.6291,11.0278,0;.8712,-.9993,0;.8707,2.0185,0;1.329,8.7759,0;3.9326,10.2765,0;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 CHEMBL5196873_m1_p0;CHEMBL5222201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p0.sdf

Formula	C₂₁H₂₆N₄O
MW	350.46
InChIKey	UWUBDOPGNONVDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
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	1.92
logP	2.641
PSA	39.68
MR	114.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.57495
PM7_Total_Energy_ev	-3970.16908
PM7_Electronic_Energy_ev	-33090.16458
PM7_Dipole_Debye	1.1624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	378.03
PM7_COSMO_Volue_cubic_ang	437.98
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.2535
PM7_Electronigativity_ev	4.2535
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.1347802064896757
OPENEYE_Name	1-[3-[4-(2-pyridyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccccn4
Canonical_SMILES	O=C1CCc2c(N1CCCN1CCN(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
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
AuxInfo	1/0/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)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;1.7652,10.0253,0;2.6298,10.5278,0;.8707,-.4993,0;.8707,1.5185,0;1.7624,9.0252,0;3.5004,10.0253,0;1.7371,0,0;1.7414,1.0089,0;2.6329,8.5227,0;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;3.5063,9.0201,0;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3322,10.2752,0;2.6291,11.0278,0;.8712,-.9993,0;.8707,2.0185,0;1.329,8.7759,0;3.9326,10.2765,0;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	CHEMBL5196873_m1_p0;CHEMBL5222201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196873_m1_p0.sdf