CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101021_p0_t0 (1081)

Formula C₁₅H₁₆N₄O₄

MW 316.32

InChIKey RXYWIPJKVNZWCZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 1.5266

PSA 106.33

MR 91.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.01906

PM7_Total_Energy_ev -3980.94628

PM7_Electronic_Energy_ev -28295.17867

PM7_Dipole_Debye 6.76961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.799

PM7_COSMO_Area_square_ang 317.51

PM7_COSMO_Volue_cubic_ang 352.18

PM7_Electron_Affinity_ev 1.799

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -5.549

PM7_Electronigativity_ev 5.549

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 4.105520133333333

OPENEYE_Name (4-hydroxy-6-nitro-3-quinolyl)-(4-methylpiperazin-1-yl)methanone

SMILES c1cc(cc2c1ncc(c2O)C(=O)N3CCN(CC3)C)[N+](=O)[O-]

Canonical_SMILES CN1CCN(CC1)C(=O)c1cnc2c(c1O)cc(cc2)[N](=O)O

InChI 1/C15H16N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)/f/h20H

InChI_3D 1S/C15H17N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)(H,22,23)

AuxInfo 1/1/N:15,2,1,13,14,11,12,3,4,8,5,6,7,9,10,16,18,17,19,23,21,20,22/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:19.5/rA:39nCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1s5;s2d3;d5s6;s6;;;s11;s12;;s4d7;s10s11s12;s13s14s15;s8;s19;d10;d19;s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s23;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;2.6039,-.5053,0;4.3437,-.5122,0;5.2154,.983,0;6.0743,-.5243,0;6.0886,1.4806,0;6.9476,-.0266,0;7.8278,1.4734,0;2.6125,1.5125,0;5.2125,-.017,0;6.959,.9783,0;-.8653,-.5013,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-1.732,-.0025,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;4.7226,.898,0;5.0466,1.4536,0;6.3932,-.9094,0;5.7501,-.9049,0;5.7686,1.8648,0;6.4107,1.8631,0;7.4408,.0556,0;7.115,-.4977,0;7.5803,1.9078,0;8.0754,1.039,0;8.2622,1.721,0;3.0299,-1.7577,0;

Duplicates CHEMBL101021_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t0.sdf

Formula	C₁₅H₁₆N₄O₄
MW	316.32
InChIKey	RXYWIPJKVNZWCZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	1.5266
PSA	106.33
MR	91.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.01906
PM7_Total_Energy_ev	-3980.94628
PM7_Electronic_Energy_ev	-28295.17867
PM7_Dipole_Debye	6.76961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.799
PM7_COSMO_Area_square_ang	317.51
PM7_COSMO_Volue_cubic_ang	352.18
PM7_Electron_Affinity_ev	1.799
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-5.549
PM7_Electronigativity_ev	5.549
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	4.105520133333333
OPENEYE_Name	(4-hydroxy-6-nitro-3-quinolyl)-(4-methylpiperazin-1-yl)methanone
SMILES	c1cc(cc2c1ncc(c2O)C(=O)N3CCN(CC3)C)[N+](=O)[O-]
Canonical_SMILES	CN1CCN(CC1)C(=O)c1cnc2c(c1O)cc(cc2)[N](=O)O
InChI	1/C15H16N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)/f/h20H
InChI_3D	1S/C15H17N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)(H,22,23)
AuxInfo	1/1/N:15,2,1,13,14,11,12,3,4,8,5,6,7,9,10,16,18,17,19,23,21,20,22/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:19.5/rA:39nCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1s5;s2d3;d5s6;s6;;;s11;s12;;s4d7;s10s11s12;s13s14s15;s8;s19;d10;d19;s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s23;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;2.6039,-.5053,0;4.3437,-.5122,0;5.2154,.983,0;6.0743,-.5243,0;6.0886,1.4806,0;6.9476,-.0266,0;7.8278,1.4734,0;2.6125,1.5125,0;5.2125,-.017,0;6.959,.9783,0;-.8653,-.5013,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-1.732,-.0025,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;4.7226,.898,0;5.0466,1.4536,0;6.3932,-.9094,0;5.7501,-.9049,0;5.7686,1.8648,0;6.4107,1.8631,0;7.4408,.0556,0;7.115,-.4977,0;7.5803,1.9078,0;8.0754,1.039,0;8.2622,1.721,0;3.0299,-1.7577,0;
Duplicates	CHEMBL101021_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t0.sdf