CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198170_m1_p0_t1 (2541085)

Formula C₂₂H₂₇N₄O₃

MW 395.48

InChIKey TZVCFPAWFHTJGC-IABCAHMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.8916

PSA 73.81

MR 126.623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.21877

PM7_Total_Energy_ev -4687.76611

PM7_Electronic_Energy_ev -39734.33696

PM7_Dipole_Debye 9.64478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.115

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 410.71

PM7_COSMO_Volue_cubic_ang 484.42

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 11.115

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -7.41

PM7_Electronigativity_ev 7.41

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 7.41

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

SMILES c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccccc4N(=O)=O

Canonical_SMILES O=C1CCc2c(N1CCC[NH+]1CCN(CC1)c1ccccc1N(=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/p+1/fC22H27N4O3/h23H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:1,2,3,4,20,5,6,7,8,14,15,22,21,18,19,16,17,9,10,11,12,13,26,24,23,25,27,28,29/E:(14,15)(16,17)(28,29)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;s20;s20;s10s13s21;s11s16s17;s12;s18s19s22;d13;d25;d25;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;s26;/rC:;0,1.0089,0;5.3617,10.8394,0;6.3467,10.6668,0;.8707,-.4993,0;.8707,1.5185,0;4.7153,10.0765,0;6.6888,9.7216,0;1.7371,0,0;1.7414,1.0089,0;5.0573,9.1312,0;6.0458,8.949,0;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;2.6125,1.5125,0;3.9259,7.7961,0;6.386,8.0086,0;2.6263,6.2625,0;4.3535,1.4968,0;7.3705,7.8331,0;5.7418,7.2438,0;-.4326,-.2506,0;-.4338,1.2576,0;5.1916,11.3096,0;6.6683,11.0497,0;.8712,-.9993,0;.8707,2.0185,0;4.2231,10.1649,0;7.1812,9.6352,0;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 CHEMBL5198170_m1_p0_t1;CHEMBL5198170_m1_p7_t0;CHEMBL5198170_m1_p7_t1;CHEMBL5222300_p0_t1;CHEMBL5222300_p7_t0;CHEMBL5222300_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t1.sdf

Formula	C₂₂H₂₇N₄O₃
MW	395.48
InChIKey	TZVCFPAWFHTJGC-IABCAHMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.8916
PSA	73.81
MR	126.623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.21877
PM7_Total_Energy_ev	-4687.76611
PM7_Electronic_Energy_ev	-39734.33696
PM7_Dipole_Debye	9.64478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.115
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	410.71
PM7_COSMO_Volue_cubic_ang	484.42
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	11.115
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-7.41
PM7_Electronigativity_ev	7.41
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	7.41
OPENEYE_Name	1-[3-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccccc4N(=O)=O
Canonical_SMILES	O=C1CCc2c(N1CCC[NH+]1CCN(CC1)c1ccccc1N(=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/p+1/fC22H27N4O3/h23H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:1,2,3,4,20,5,6,7,8,14,15,22,21,18,19,16,17,9,10,11,12,13,26,24,23,25,27,28,29/E:(14,15)(16,17)(28,29)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;s20;s20;s10s13s21;s11s16s17;s12;s18s19s22;d13;d25;d25;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;s26;/rC:;0,1.0089,0;5.3617,10.8394,0;6.3467,10.6668,0;.8707,-.4993,0;.8707,1.5185,0;4.7153,10.0765,0;6.6888,9.7216,0;1.7371,0,0;1.7414,1.0089,0;5.0573,9.1312,0;6.0458,8.949,0;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;2.6125,1.5125,0;3.9259,7.7961,0;6.386,8.0086,0;2.6263,6.2625,0;4.3535,1.4968,0;7.3705,7.8331,0;5.7418,7.2438,0;-.4326,-.2506,0;-.4338,1.2576,0;5.1916,11.3096,0;6.6683,11.0497,0;.8712,-.9993,0;.8707,2.0185,0;4.2231,10.1649,0;7.1812,9.6352,0;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	CHEMBL5198170_m1_p0_t1;CHEMBL5198170_m1_p7_t0;CHEMBL5198170_m1_p7_t1;CHEMBL5222300_p0_t1;CHEMBL5222300_p7_t0;CHEMBL5222300_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198170_m1_p0_t1.sdf