CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2906 (905)

Formula C₁₉H₁₅NO₅

MW 337.33

InChIKey VITQCDLNBVTCJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.1776

PSA 77.88

MR 92.1105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.80494

PM7_Total_Energy_ev -4196.63245

PM7_Electronic_Energy_ev -31699.8847

PM7_Dipole_Debye 4.67647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.826

PM7_COSMO_Area_square_ang 324.57

PM7_COSMO_Volue_cubic_ang 372.37

PM7_Electron_Affinity_ev 1.826

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 4.04488148440868

OPENEYE_Name 5-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

SMILES c1cnc2c3c1cc(c(c3-c4cc(c(cc4C2=O)O)OC)OC)OC

Canonical_SMILES COc1cc2c(cc1O)C(=O)c1c3c2c(OC)c(OC)cc3ccn1

InChI 1/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3

InChI_3D 1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3

AuxInfo 1/0/N:18,17,19,1,5,2,4,3,6,8,10,13,12,11,7,9,15,16,14,20,22,21,24,23,25/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;s6;d3;d7s8;d4s8;s2;s3;s4d12;s9d11;s7;s10s15;;;;s5d15;d16;s13;s11s17;s12s18;s14s19;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:5.2458,1.0402,0;4.3484,2.5419,0;.8727,1.5179,0;.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;.0014,1.0126,0;;2.604,2.5267,0;3.4985,.0102,0;2.6248,-.4979,0;4.3268,4.5438,0;-.865,2.5124,0;1.7222,4.0175,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8664,-.4993,0;3.4649,4.0368,0;-.8648,1.5124,0;1.7328,3.0176,0;5.6758,1.2954,0;4.7795,2.7952,0;.8712,2.0179,0;.876,-1.0054,0;5.69,-.226,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;-.8668,-.9993,0;

Duplicates ChEBI2906

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2906.sdf

Formula	C₁₉H₁₅NO₅
MW	337.33
InChIKey	VITQCDLNBVTCJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.1776
PSA	77.88
MR	92.1105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.80494
PM7_Total_Energy_ev	-4196.63245
PM7_Electronic_Energy_ev	-31699.8847
PM7_Dipole_Debye	4.67647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.826
PM7_COSMO_Area_square_ang	324.57
PM7_COSMO_Volue_cubic_ang	372.37
PM7_Electron_Affinity_ev	1.826
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	4.04488148440868
OPENEYE_Name	5-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
SMILES	c1cnc2c3c1cc(c(c3-c4cc(c(cc4C2=O)O)OC)OC)OC
Canonical_SMILES	COc1cc2c(cc1O)C(=O)c1c3c2c(OC)c(OC)cc3ccn1
InChI	1/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3
InChI_3D	1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3
AuxInfo	1/0/N:18,17,19,1,5,2,4,3,6,8,10,13,12,11,7,9,15,16,14,20,22,21,24,23,25/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;s6;d3;d7s8;d4s8;s2;s3;s4d12;s9d11;s7;s10s15;;;;s5d15;d16;s13;s11s17;s12s18;s14s19;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:5.2458,1.0402,0;4.3484,2.5419,0;.8727,1.5179,0;.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;.0014,1.0126,0;;2.604,2.5267,0;3.4985,.0102,0;2.6248,-.4979,0;4.3268,4.5438,0;-.865,2.5124,0;1.7222,4.0175,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8664,-.4993,0;3.4649,4.0368,0;-.8648,1.5124,0;1.7328,3.0176,0;5.6758,1.2954,0;4.7795,2.7952,0;.8712,2.0179,0;.876,-1.0054,0;5.69,-.226,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;-.8668,-.9993,0;
Duplicates	ChEBI2906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2906.sdf