CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27879 (7890)

Formula C₂₀H₁₅NO₆

MW 365.34

InChIKey WBDQDVXPSGTJAV-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.43

logP 3.7818

PSA 144.24

MR 102.136

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.00793

PM7_Total_Energy_ev -4616.90091

PM7_Electronic_Energy_ev -35043.03102

PM7_Dipole_Debye 1.66388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.527

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 335.7

PM7_COSMO_Volue_cubic_ang 380.61

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 7.527

PM7_Energy_Gap_ev 6.041

PM7_Global_Hardness_ev 3.0205

PM7_Global_Softness_ev 0.33107101473266015

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -0.755125

PM7_Electrophilicity_ev 3.3617848452243004

OPENEYE_Name 1,3,10,11,12-pentahydroxy-6-methyl-tetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)c(c3c(c2C)cc4cc(c(c(c4c3O)O)C(=O)N)O)O

Canonical_SMILES NC(=O)c1c(O)cc2c(c1O)c(O)c1c(c2)c(C)c2c(c1O)c(O)ccc2

InChI 1/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/f/h21H2

InChI_3D 1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)

AuxInfo 1/1/N:20,1,2,3,4,5,13,7,6,8,14,15,10,9,11,12,17,18,16,19,21,23,24,26,27,25,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;s4;d6;s7;s8;;s6d8;d3s9;d5s12;s9d11;d10s11;s10d12;s12;s13;s19;d19;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;6.0865,1.5111,0;1.7358,1.0056,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;6.9531,-.0086,0;2.6012,1.5123,0;.8679,-.4978,0;6.958,.9998,0;2.6038,-.4989,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.5965,3.2623,0;8.6851,-.0195,0;7.8097,-1.514,0;.8676,-1.4978,0;7.827,1.4947,0;2.6029,-1.4989,0;4.3423,-1.5012,0;6.0702,-1.5057,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;6.0883,2.0111,0;2.0965,3.261,0;3.0965,3.2636,0;2.5952,3.7623,0;8.6883,.4805,0;9.1165,-.2722,0;1.3005,-1.7479,0;7.8299,1.9947,0;3.0357,-1.7493,0;4.7754,-1.7511,0;6.5016,-1.7584,0;

Duplicates ChEBI27879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27879.sdf

Formula	C₂₀H₁₅NO₆
MW	365.34
InChIKey	WBDQDVXPSGTJAV-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.43
logP	3.7818
PSA	144.24
MR	102.136
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.00793
PM7_Total_Energy_ev	-4616.90091
PM7_Electronic_Energy_ev	-35043.03102
PM7_Dipole_Debye	1.66388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.527
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	335.7
PM7_COSMO_Volue_cubic_ang	380.61
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	7.527
PM7_Energy_Gap_ev	6.041
PM7_Global_Hardness_ev	3.0205
PM7_Global_Softness_ev	0.33107101473266015
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-0.755125
PM7_Electrophilicity_ev	3.3617848452243004
OPENEYE_Name	1,3,10,11,12-pentahydroxy-6-methyl-tetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2C)cc4cc(c(c(c4c3O)O)C(=O)N)O)O
Canonical_SMILES	NC(=O)c1c(O)cc2c(c1O)c(O)c1c(c2)c(C)c2c(c1O)c(O)ccc2
InChI	1/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/f/h21H2
InChI_3D	1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)
AuxInfo	1/1/N:20,1,2,3,4,5,13,7,6,8,14,15,10,9,11,12,17,18,16,19,21,23,24,26,27,25,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;s4;d6;s7;s8;;s6d8;d3s9;d5s12;s9d11;d10s11;s10d12;s12;s13;s19;d19;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;6.0865,1.5111,0;1.7358,1.0056,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;6.9531,-.0086,0;2.6012,1.5123,0;.8679,-.4978,0;6.958,.9998,0;2.6038,-.4989,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.5965,3.2623,0;8.6851,-.0195,0;7.8097,-1.514,0;.8676,-1.4978,0;7.827,1.4947,0;2.6029,-1.4989,0;4.3423,-1.5012,0;6.0702,-1.5057,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;6.0883,2.0111,0;2.0965,3.261,0;3.0965,3.2636,0;2.5952,3.7623,0;8.6883,.4805,0;9.1165,-.2722,0;1.3005,-1.7479,0;7.8299,1.9947,0;3.0357,-1.7493,0;4.7754,-1.7511,0;6.5016,-1.7584,0;
Duplicates	ChEBI27879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27879.sdf