CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198170_m1_p0_t0 (2541084)

Formula C₂₂H₂₆N₄O₃

MW 394.47

InChIKey TZVCFPAWFHTJGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 3.5688

PSA 76.45

MR 124.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.50808

PM7_Total_Energy_ev -4680.47511

PM7_Electronic_Energy_ev -39805.30344

PM7_Dipole_Debye 4.67968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 402.42

PM7_COSMO_Volue_cubic_ang 480.42

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.8036215538847116

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

SMILES c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccccc4[N+](=O)[O-]

Canonical_SMILES O=C1CCc2c(N1CCCN1CCN(CC1)c1ccccc1[N](=O)O)cccc2

InChI 1/C22H26N4O3/c27-22-11-10-18-6-1-2-7-19(18)25(22)13-5-12-23-14-16-24(17-15-23)20-8-3-4-9-21(20)26(28)29/h1-4,6-9H,5,10-17H2

InChI_3D 1S/C22H27N4O3/c27-22-11-10-18-6-1-2-7-19(18)25(22)13-5-12-23-14-16-24(17-15-23)20-8-3-4-9-21(20)26(28)29/h1-4,6-9H,5,10-17H2,(H,28,29)

AuxInfo 1/0/N:1,2,3,4,20,5,6,7,8,14,15,22,21,18,19,16,17,9,10,11,12,13,25,24,23,26,28,27,29/E:(14,15)(16,17)(28,29)/CRV:26.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;s20;s20;s10s13s21;s11s16s17;s18s19s22;s12;s26;d13;d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;1.7674,10.7753,0;2.632,11.2778,0;.8707,-.4993,0;.8707,1.5185,0;1.7646,9.7752,0;3.5026,10.7753,0;1.7371,0,0;1.7414,1.0089,0;2.6351,9.2727,0;3.5085,9.7701,0;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;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3746,9.2702,0;5.2406,9.7702,0;4.3535,1.4968,0;4.3746,8.2702,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3344,11.0252,0;2.6313,11.7778,0;.8712,-.9993,0;.8707,2.0185,0;1.3312,9.5258,0;3.9348,11.0265,0;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 CHEMBL5198170_m1_p0_t0;CHEMBL5222300_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t0.sdf

Formula	C₂₂H₂₆N₄O₃
MW	394.47
InChIKey	TZVCFPAWFHTJGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	3.5688
PSA	76.45
MR	124.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.50808
PM7_Total_Energy_ev	-4680.47511
PM7_Electronic_Energy_ev	-39805.30344
PM7_Dipole_Debye	4.67968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	402.42
PM7_COSMO_Volue_cubic_ang	480.42
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.8036215538847116
OPENEYE_Name	1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccccc4[N+](=O)[O-]
Canonical_SMILES	O=C1CCc2c(N1CCCN1CCN(CC1)c1ccccc1[N](=O)O)cccc2
InChI	1/C22H26N4O3/c27-22-11-10-18-6-1-2-7-19(18)25(22)13-5-12-23-14-16-24(17-15-23)20-8-3-4-9-21(20)26(28)29/h1-4,6-9H,5,10-17H2
InChI_3D	1S/C22H27N4O3/c27-22-11-10-18-6-1-2-7-19(18)25(22)13-5-12-23-14-16-24(17-15-23)20-8-3-4-9-21(20)26(28)29/h1-4,6-9H,5,10-17H2,(H,28,29)
AuxInfo	1/0/N:1,2,3,4,20,5,6,7,8,14,15,22,21,18,19,16,17,9,10,11,12,13,25,24,23,26,28,27,29/E:(14,15)(16,17)(28,29)/CRV:26.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;s20;s20;s10s13s21;s11s16s17;s18s19s22;s12;s26;d13;d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;1.7674,10.7753,0;2.632,11.2778,0;.8707,-.4993,0;.8707,1.5185,0;1.7646,9.7752,0;3.5026,10.7753,0;1.7371,0,0;1.7414,1.0089,0;2.6351,9.2727,0;3.5085,9.7701,0;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;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3746,9.2702,0;5.2406,9.7702,0;4.3535,1.4968,0;4.3746,8.2702,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3344,11.0252,0;2.6313,11.7778,0;.8712,-.9993,0;.8707,2.0185,0;1.3312,9.5258,0;3.9348,11.0265,0;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	CHEMBL5198170_m1_p0_t0;CHEMBL5222300_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t0.sdf