CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192797 (2535232)

Formula C₁₈H₁₃NO₄

MW 307.31

InChIKey JVMOTJJNUZVBAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.169

PSA 68.65

MR 85.6185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.78816

PM7_Total_Energy_ev -3751.99725

PM7_Electronic_Energy_ev -26826.65109

PM7_Dipole_Debye 4.81087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.879

PM7_COSMO_Area_square_ang 301.37

PM7_COSMO_Volue_cubic_ang 339.86

PM7_Electron_Affinity_ev 1.879

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 4.114281050493325

OPENEYE_Name 5-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

SMILES c1cc(cc2c1-c3cc(c(c4c3c(ncc4)C2=O)OC)OC)O

Canonical_SMILES COc1cc2c3ccc(cc3C(=O)c3c2c(c1OC)ccn3)O

InChI 1/C18H13NO4/c1-22-14-8-12-10-4-3-9(20)7-13(10)17(21)16-15(12)11(5-6-19-16)18(14)23-2/h3-8,20H,1-2H3

InChI_3D 1S/C18H13NO4/c1-22-14-8-12-10-4-3-9(20)7-13(10)17(21)16-15(12)11(5-6-19-16)18(14)23-2/h3-8,20H,1-2H3

AuxInfo 1/0/N:17,18,2,1,3,6,5,4,12,9,7,10,11,13,8,15,16,14,19,21,20,22,23/rA:36nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d7;s1;d4s8s9;s5d9;s2d5;s4;s7d13;s8;s11s15;;;s6d15;d16;s12;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s21;/rC:.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;2.604,2.5267,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;;3.473,3.0368,0;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;2.5948,4.5297,0;6.727,2.9351,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8664,-.4993,0;3.4649,4.0368,0;5.8572,3.4285,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;2.1684,2.7721,0;.876,-1.0054,0;5.69,-.226,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;6.4804,2.5002,0;7.1619,2.6885,0;6.9737,3.3701,0;-.8668,-.9993,0;

Duplicates CHEMBL5192797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192797.sdf

Formula	C₁₈H₁₃NO₄
MW	307.31
InChIKey	JVMOTJJNUZVBAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.169
PSA	68.65
MR	85.6185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.78816
PM7_Total_Energy_ev	-3751.99725
PM7_Electronic_Energy_ev	-26826.65109
PM7_Dipole_Debye	4.81087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.879
PM7_COSMO_Area_square_ang	301.37
PM7_COSMO_Volue_cubic_ang	339.86
PM7_Electron_Affinity_ev	1.879
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	4.114281050493325
OPENEYE_Name	5-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES	c1cc(cc2c1-c3cc(c(c4c3c(ncc4)C2=O)OC)OC)O
Canonical_SMILES	COc1cc2c3ccc(cc3C(=O)c3c2c(c1OC)ccn3)O
InChI	1/C18H13NO4/c1-22-14-8-12-10-4-3-9(20)7-13(10)17(21)16-15(12)11(5-6-19-16)18(14)23-2/h3-8,20H,1-2H3
InChI_3D	1S/C18H13NO4/c1-22-14-8-12-10-4-3-9(20)7-13(10)17(21)16-15(12)11(5-6-19-16)18(14)23-2/h3-8,20H,1-2H3
AuxInfo	1/0/N:17,18,2,1,3,6,5,4,12,9,7,10,11,13,8,15,16,14,19,21,20,22,23/rA:36nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d7;s1;d4s8s9;s5d9;s2d5;s4;s7d13;s8;s11s15;;;s6d15;d16;s12;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s21;/rC:.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;2.604,2.5267,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;;3.473,3.0368,0;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;2.5948,4.5297,0;6.727,2.9351,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8664,-.4993,0;3.4649,4.0368,0;5.8572,3.4285,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;2.1684,2.7721,0;.876,-1.0054,0;5.69,-.226,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;6.4804,2.5002,0;7.1619,2.6885,0;6.9737,3.3701,0;-.8668,-.9993,0;
Duplicates	CHEMBL5192797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192797.sdf