CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197787_t0 (2540680)

Formula C₂₉H₂₇N₃O₈

MW 545.55

InChIKey KNJDPECKBRZPBU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 4.2997

PSA 160.43

MR 147.901

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.11177

PM7_Total_Energy_ev -6842.16444

PM7_Electronic_Energy_ev -63666.81464

PM7_Dipole_Debye 6.03836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.946

PM7_COSMO_Area_square_ang 535.87

PM7_COSMO_Volue_cubic_ang 635.9

PM7_Electron_Affinity_ev 1.946

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -5.461

PM7_Electronigativity_ev 5.461

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 4.242179374110953

OPENEYE_Name ~{N}-[2-(2-hydroxyethoxy)ethyl]-6-[(~{E})-3-(5-nitro-2-furyl)prop-2-enoyl]-4-oxo-1-(p-tolylmethyl)quinoline-3-carboxamide

SMILES c1cc2c(cc1C(=O)C=Cc3ccc(o3)[N+](=O)[O-])c(=O)c(cn2Cc4ccc(cc4)C)C(=O)NCCOCCO

Canonical_SMILES OCCOCCNC(=O)c1cn(Cc2ccc(cc2)C)c2c(c1=O)cc(cc2)C(=O)/C=C/c1ccc(o1)[N](=O)O

InChI 1/C29H27N3O8/c1-19-2-4-20(5-3-19)17-31-18-24(29(36)30-12-14-39-15-13-33)28(35)23-16-21(6-9-25(23)31)26(34)10-7-22-8-11-27(40-22)32(37)38/h2-11,16,18,33H,12-15,17H2,1H3,(H,30,36)/f/h30H

InChI_3D 1S/C29H28N3O8/c1-19-2-4-20(5-3-19)17-31-18-24(29(36)30-12-14-39-15-13-33)28(35)23-16-21(6-9-25(23)31)26(34)10-7-22-8-11-27(40-22)32(37)38/h2-11,16,18,33H,12-15,17H2,1H3,(H,30,36)(H,37,38)/b10-7+

AuxInfo 1/1/N:24,2,3,4,5,1,20,7,6,21,8,26,28,27,29,9,25,17,12,13,11,15,10,19,14,22,16,18,23,31,30,32,39,35,34,36,33,37,40,38/E:(2,3)(4,5)(37,38)/F:m/E:m/CRV:32.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s9;s1d9;s2d3;s4d5;s6d10;d7;d8;;s10;d17s18;s15;w20;s11s21;s19;s12;s13;;s26;;s28;s14s17s25;s23s26;s16;s32;d18;d22;d23;d32;s15s16;s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s39;/rC:0,1.0089,0;3.4902,5.0229,0;1.7552,5.0279,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;1.7371,0,0;;2.6242,5.5229,0;2.6183,3.5125,0;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.3437,-.5122,0;2.6271,6.5229,0;2.6154,2.5125,0;6.0757,-.5219,0;6.9389,-1.0267,0;9.5286,-2.5413,0;8.6653,-2.0364,0;2.6125,1.5125,0;5.2125,-.017,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.6309,1.0351,0;-4.3762,-.4161,0;10.3918,-3.0461,0;7.8021,-1.5316,0;-.4338,1.2576,0;3.9236,5.2722,0;1.3233,5.2798,0;3.9203,3.7677,0;1.3178,3.7753,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;2.1271,6.5243,0;3.1271,6.5214,0;2.6286,7.0229,0;2.1154,2.514,0;3.1154,2.511,0;5.8233,-.9535,0;6.3282,-.0903,0;7.1914,-.5951,0;6.6865,-1.4583,0;9.781,-2.1097,0;9.2761,-2.9729,0;8.4129,-2.468,0;8.9178,-1.6048,0;5.2153,.483,0;10.8262,-2.7986,0;

Duplicates CHEMBL5197787_t0;CHEMBL5197787_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197787_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197787_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197787_t0.sdf

Formula	C₂₉H₂₇N₃O₈
MW	545.55
InChIKey	KNJDPECKBRZPBU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	4.2997
PSA	160.43
MR	147.901
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.11177
PM7_Total_Energy_ev	-6842.16444
PM7_Electronic_Energy_ev	-63666.81464
PM7_Dipole_Debye	6.03836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.946
PM7_COSMO_Area_square_ang	535.87
PM7_COSMO_Volue_cubic_ang	635.9
PM7_Electron_Affinity_ev	1.946
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-5.461
PM7_Electronigativity_ev	5.461
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	4.242179374110953
OPENEYE_Name	~{N}-[2-(2-hydroxyethoxy)ethyl]-6-[(~{E})-3-(5-nitro-2-furyl)prop-2-enoyl]-4-oxo-1-(p-tolylmethyl)quinoline-3-carboxamide
SMILES	c1cc2c(cc1C(=O)C=Cc3ccc(o3)[N+](=O)[O-])c(=O)c(cn2Cc4ccc(cc4)C)C(=O)NCCOCCO
Canonical_SMILES	OCCOCCNC(=O)c1cn(Cc2ccc(cc2)C)c2c(c1=O)cc(cc2)C(=O)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C29H27N3O8/c1-19-2-4-20(5-3-19)17-31-18-24(29(36)30-12-14-39-15-13-33)28(35)23-16-21(6-9-25(23)31)26(34)10-7-22-8-11-27(40-22)32(37)38/h2-11,16,18,33H,12-15,17H2,1H3,(H,30,36)/f/h30H
InChI_3D	1S/C29H28N3O8/c1-19-2-4-20(5-3-19)17-31-18-24(29(36)30-12-14-39-15-13-33)28(35)23-16-21(6-9-25(23)31)26(34)10-7-22-8-11-27(40-22)32(37)38/h2-11,16,18,33H,12-15,17H2,1H3,(H,30,36)(H,37,38)/b10-7+
AuxInfo	1/1/N:24,2,3,4,5,1,20,7,6,21,8,26,28,27,29,9,25,17,12,13,11,15,10,19,14,22,16,18,23,31,30,32,39,35,34,36,33,37,40,38/E:(2,3)(4,5)(37,38)/F:m/E:m/CRV:32.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s9;s1d9;s2d3;s4d5;s6d10;d7;d8;;s10;d17s18;s15;w20;s11s21;s19;s12;s13;;s26;;s28;s14s17s25;s23s26;s16;s32;d18;d22;d23;d32;s15s16;s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s39;/rC:0,1.0089,0;3.4902,5.0229,0;1.7552,5.0279,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;1.7371,0,0;;2.6242,5.5229,0;2.6183,3.5125,0;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.3437,-.5122,0;2.6271,6.5229,0;2.6154,2.5125,0;6.0757,-.5219,0;6.9389,-1.0267,0;9.5286,-2.5413,0;8.6653,-2.0364,0;2.6125,1.5125,0;5.2125,-.017,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.6309,1.0351,0;-4.3762,-.4161,0;10.3918,-3.0461,0;7.8021,-1.5316,0;-.4338,1.2576,0;3.9236,5.2722,0;1.3233,5.2798,0;3.9203,3.7677,0;1.3178,3.7753,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;2.1271,6.5243,0;3.1271,6.5214,0;2.6286,7.0229,0;2.1154,2.514,0;3.1154,2.511,0;5.8233,-.9535,0;6.3282,-.0903,0;7.1914,-.5951,0;6.6865,-1.4583,0;9.781,-2.1097,0;9.2761,-2.9729,0;8.4129,-2.468,0;8.9178,-1.6048,0;5.2153,.483,0;10.8262,-2.7986,0;
Duplicates	CHEMBL5197787_t0;CHEMBL5197787_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197787_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197787_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197787_t0.sdf