CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102066_t1 (2231)

Formula C₁₅H₁₅N₄O₅

MW 331.31

InChIKey XBTVUNIXCDIPJB-BAQYWNQLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 2.2112

PSA 121.25

MR 92.4953

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.8729

PM7_Total_Energy_ev -4264.63634

PM7_Electronic_Energy_ev -31184.03006

PM7_Dipole_Debye 25.5418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.094

PM7_LUMO_Energy_ev 1.795

PM7_COSMO_Area_square_ang 323.55

PM7_COSMO_Volue_cubic_ang 369.89

PM7_Electron_Affinity_ev -1.795

PM7_Ionization_Energy_ev 5.094

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -1.6495

PM7_Electronigativity_ev 1.6495

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 0.3949557628102773

OPENEYE_Name 1-ethyl-6-nitro-4-oxo-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylate

SMILES c1c2c(nc(c1N(=O)=O)N3CCCC3)n(cc(c2=O)C(=O)[O-])CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCC1)c(c2)N(=O)=O

InChI 1/C15H16N4O5/c1-2-17-8-10(15(21)22)12(20)9-7-11(19(23)24)14(16-13(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,21,22)/p-1/fC15H15N4O5/q-1

InChI_3D 1S/C15H16N4O5/c1-2-17-8-10(15(21)22)12(20)9-7-11(19(23)24)14(16-13(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,21,22)

AuxInfo 1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,16,17,18,19,21,22,24,20,23/E:(3,4)(5,6)(21,22)(23,24)/F:m/E:m/CRV:19.5/rA:39nCCCCCCCCCCCCCCCNNNNOOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;s11;;s14;d4s5;s4s6s15;s5s12s13;s3;d19;d7;d9;d19;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-.9769,2.5007,0;-1.7848,1.0968,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-2.381,-.3785,0;5.2125,-.017,0;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-2.7889,1.4702,0;-2.859,2.1354,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;

Duplicates CHEMBL102066_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102066_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102066_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102066_t1.sdf

Formula	C₁₅H₁₅N₄O₅
MW	331.31
InChIKey	XBTVUNIXCDIPJB-BAQYWNQLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	2.2112
PSA	121.25
MR	92.4953
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.8729
PM7_Total_Energy_ev	-4264.63634
PM7_Electronic_Energy_ev	-31184.03006
PM7_Dipole_Debye	25.5418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.094
PM7_LUMO_Energy_ev	1.795
PM7_COSMO_Area_square_ang	323.55
PM7_COSMO_Volue_cubic_ang	369.89
PM7_Electron_Affinity_ev	-1.795
PM7_Ionization_Energy_ev	5.094
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-1.6495
PM7_Electronigativity_ev	1.6495
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	0.3949557628102773
OPENEYE_Name	1-ethyl-6-nitro-4-oxo-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1N(=O)=O)N3CCCC3)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCC1)c(c2)N(=O)=O
InChI	1/C15H16N4O5/c1-2-17-8-10(15(21)22)12(20)9-7-11(19(23)24)14(16-13(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,21,22)/p-1/fC15H15N4O5/q-1
InChI_3D	1S/C15H16N4O5/c1-2-17-8-10(15(21)22)12(20)9-7-11(19(23)24)14(16-13(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,21,22)
AuxInfo	1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,16,17,18,19,21,22,24,20,23/E:(3,4)(5,6)(21,22)(23,24)/F:m/E:m/CRV:19.5/rA:39nCCCCCCCCCCCCCCCNNNNOOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;s11;;s14;d4s5;s4s6s15;s5s12s13;s3;d19;d7;d9;d19;s9;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-.9769,2.5007,0;-1.7848,1.0968,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-2.381,-.3785,0;5.2125,-.017,0;.8712,-.9993,0;3.9191,1.2491,0;-2.4116,2.9129,0;-1.8001,3.1853,0;-2.7889,1.4702,0;-2.859,2.1354,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;
Duplicates	CHEMBL102066_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102066_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102066_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102066_t1.sdf