CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188963 (103241)

Formula C₁₉H₁₅NO₄

MW 321.33

InChIKey AFKGBLKLNRDQFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.6601

PSA 57.53

MR 94.922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.87682

PM7_Total_Energy_ev -3901.96002

PM7_Electronic_Energy_ev -29497.04785

PM7_Dipole_Debye 6.22312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -1.76

PM7_COSMO_Area_square_ang 313.53

PM7_COSMO_Volue_cubic_ang 360.05

PM7_Electron_Affinity_ev 1.76

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 6.767

PM7_Global_Hardness_ev 3.3835

PM7_Global_Softness_ev 0.2955519432540269

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -0.845875

PM7_Electrophilicity_ev 3.909500849711837

OPENEYE_Name 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione

SMILES c1ccc2c(c1)cc3c4c2c(c(cc4C(=O)C(=O)N3C)OC)OC

Canonical_SMILES COc1cc2c3c(c1OC)c1ccccc1cc3n(c(=O)c2=O)C

InChI 1/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3

InChI_3D 1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,6,7,8,11,12,13,10,9,15,14,16,20,21,22,23,24/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;s15;;;;s12s16s17;d15;d16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;.0014,1.0126,0;.8749,-.5054,0;.8727,1.5179,0;2.6248,-.4979,0;4.3484,2.5419,0;1.7493,.005,0;1.7483,1.0172,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;3.473,3.0368,0;2.604,2.5267,0;5.2458,1.0402,0;5.2552,.0208,0;4.3884,-2.2415,0;4.3268,4.5438,0;1.0688,4.3856,0;4.3788,-.4915,0;6.1057,1.5506,0;6.1249,-.4729,0;3.4649,4.0368,0;1.0793,3.3857,0;-.4332,-.2496,0;-.4317,1.2625,0;.876,-1.0054,0;.8712,2.0179,0;2.6261,-.9979,0;4.7795,2.7952,0;4.8884,-2.2387,0;3.8884,-2.2442,0;4.3912,-2.7415,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;1.5688,4.3909,0;.5688,4.3804,0;1.0635,4.8856,0;

Duplicates ChEBI188963

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188963.sdf

Formula	C₁₉H₁₅NO₄
MW	321.33
InChIKey	AFKGBLKLNRDQFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.6601
PSA	57.53
MR	94.922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.87682
PM7_Total_Energy_ev	-3901.96002
PM7_Electronic_Energy_ev	-29497.04785
PM7_Dipole_Debye	6.22312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-1.76
PM7_COSMO_Area_square_ang	313.53
PM7_COSMO_Volue_cubic_ang	360.05
PM7_Electron_Affinity_ev	1.76
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	6.767
PM7_Global_Hardness_ev	3.3835
PM7_Global_Softness_ev	0.2955519432540269
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-0.845875
PM7_Electrophilicity_ev	3.909500849711837
OPENEYE_Name	15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
SMILES	c1ccc2c(c1)cc3c4c2c(c(cc4C(=O)C(=O)N3C)OC)OC
Canonical_SMILES	COc1cc2c3c(c1OC)c1ccccc1cc3n(c(=O)c2=O)C
InChI	1/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3
InChI_3D	1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,6,7,8,11,12,13,10,9,15,14,16,20,21,22,23,24/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;s15;;;;s12s16s17;d15;d16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;.0014,1.0126,0;.8749,-.5054,0;.8727,1.5179,0;2.6248,-.4979,0;4.3484,2.5419,0;1.7493,.005,0;1.7483,1.0172,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;3.473,3.0368,0;2.604,2.5267,0;5.2458,1.0402,0;5.2552,.0208,0;4.3884,-2.2415,0;4.3268,4.5438,0;1.0688,4.3856,0;4.3788,-.4915,0;6.1057,1.5506,0;6.1249,-.4729,0;3.4649,4.0368,0;1.0793,3.3857,0;-.4332,-.2496,0;-.4317,1.2625,0;.876,-1.0054,0;.8712,2.0179,0;2.6261,-.9979,0;4.7795,2.7952,0;4.8884,-2.2387,0;3.8884,-2.2442,0;4.3912,-2.7415,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;1.5688,4.3909,0;.5688,4.3804,0;1.0635,4.8856,0;
Duplicates	ChEBI188963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188963.sdf