CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199596_p0_t0 (2542581)

Formula C₁₄H₁₇N₃O₅

MW 307.31

InChIKey CFRLPKFPYJCLLV-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP 1.0498

PSA 126.48

MR 80.4211

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.81178

PM7_Total_Energy_ev -3980.05571

PM7_Electronic_Energy_ev -27953.74653

PM7_Dipole_Debye 4.69042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.845

PM7_COSMO_Area_square_ang 316.84

PM7_COSMO_Volue_cubic_ang 352.27

PM7_Electron_Affinity_ev 1.845

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -5.5425

PM7_Electronigativity_ev 5.5425

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 4.154064401622718

OPENEYE_Name 7-[[bis(2-hydroxyethyl)amino]methyl]-5-nitro-quinolin-8-ol

SMILES c1cc2c(c(c(cc2[N+](=O)[O-])CN(CCO)CCO)O)nc1

Canonical_SMILES OCCN(Cc1cc([N](=O)O)c2c(c1O)nccc2)CCO

InChI 1/C14H17N3O5/c18-6-4-16(5-7-19)9-10-8-12(17(21)22)11-2-1-3-15-13(11)14(10)20/h1-3,8,18-20H,4-7,9H2

InChI_3D 1S/C14H18N3O5/c18-6-4-16(5-7-19)9-10-8-12(17(21)22)11-2-1-3-15-13(11)14(10)20/h1-3,8,18-20H,4-7,9H2,(H,21,22)

AuxInfo 1/0/N:1,2,4,11,12,13,14,3,10,6,5,8,7,9,15,16,17,21,22,20,18,19/E:(4,5)(6,7)(18,19)(21,22)/CRV:17.5/rA:39nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s3d5;s6d7;s6;;;s11;s12;d4s7;s10s11s12;s8;s17;d17;s9;s13;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;-.8675,1.5063,0;-2.5995,1.5012,0;-1.738,3.0038,0;-3.4641,.9986,0;-1.7409,4.0038,0;2.6125,1.5125,0;-1.735,2.0038,0;.8718,-1.4993,0;1.7383,-1.9984,0;.0063,-2.0002,0;.8707,2.5185,0;-4.3286,.4961,0;-1.7439,5.0038,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-2.8508,1.9335,0;-2.3483,1.0689,0;-1.238,3.0052,0;-2.238,3.0023,0;-3.2128,.5664,0;-3.7154,1.4309,0;-2.2409,4.0023,0;-1.2409,4.0052,0;.4377,2.7685,0;-4.3271,-.0039,0;-2.1776,5.2525,0;

Duplicates CHEMBL5199596_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.sdf

Formula	C₁₄H₁₇N₃O₅
MW	307.31
InChIKey	CFRLPKFPYJCLLV-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	1.0498
PSA	126.48
MR	80.4211
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.81178
PM7_Total_Energy_ev	-3980.05571
PM7_Electronic_Energy_ev	-27953.74653
PM7_Dipole_Debye	4.69042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.845
PM7_COSMO_Area_square_ang	316.84
PM7_COSMO_Volue_cubic_ang	352.27
PM7_Electron_Affinity_ev	1.845
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-5.5425
PM7_Electronigativity_ev	5.5425
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	4.154064401622718
OPENEYE_Name	7-[[bis(2-hydroxyethyl)amino]methyl]-5-nitro-quinolin-8-ol
SMILES	c1cc2c(c(c(cc2[N+](=O)[O-])CN(CCO)CCO)O)nc1
Canonical_SMILES	OCCN(Cc1cc([N](=O)O)c2c(c1O)nccc2)CCO
InChI	1/C14H17N3O5/c18-6-4-16(5-7-19)9-10-8-12(17(21)22)11-2-1-3-15-13(11)14(10)20/h1-3,8,18-20H,4-7,9H2
InChI_3D	1S/C14H18N3O5/c18-6-4-16(5-7-19)9-10-8-12(17(21)22)11-2-1-3-15-13(11)14(10)20/h1-3,8,18-20H,4-7,9H2,(H,21,22)
AuxInfo	1/0/N:1,2,4,11,12,13,14,3,10,6,5,8,7,9,15,16,17,21,22,20,18,19/E:(4,5)(6,7)(18,19)(21,22)/CRV:17.5/rA:39nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s3d5;s6d7;s6;;;s11;s12;d4s7;s10s11s12;s8;s17;d17;s9;s13;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s21;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;-.8675,1.5063,0;-2.5995,1.5012,0;-1.738,3.0038,0;-3.4641,.9986,0;-1.7409,4.0038,0;2.6125,1.5125,0;-1.735,2.0038,0;.8718,-1.4993,0;1.7383,-1.9984,0;.0063,-2.0002,0;.8707,2.5185,0;-4.3286,.4961,0;-1.7439,5.0038,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-2.8508,1.9335,0;-2.3483,1.0689,0;-1.238,3.0052,0;-2.238,3.0023,0;-3.2128,.5664,0;-3.7154,1.4309,0;-2.2409,4.0023,0;-1.2409,4.0052,0;.4377,2.7685,0;-4.3271,-.0039,0;-2.1776,5.2525,0;
Duplicates	CHEMBL5199596_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199596_p0_t0.sdf