CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28408 (8197)

Formula C₂₀H₁₅NO₈

MW 397.34

InChIKey OJQSYBOSDDVFNO-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 0.795

PSA 175.22

MR 98.3395

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.49434

PM7_Total_Energy_ev -5206.90089

PM7_Electronic_Energy_ev -41883.75927

PM7_Dipole_Debye 7.13626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -1.939

PM7_COSMO_Area_square_ang 345.76

PM7_COSMO_Volue_cubic_ang 412.71

PM7_Electron_Affinity_ev 1.939

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 6.6

PM7_Global_Hardness_ev 3.3

PM7_Global_Softness_ev 0.30303030303030304

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.825

PM7_Electrophilicity_ev 4.158654696969697

OPENEYE_Name (4~{a}~{R},12~{a}~{S})-3,10,11,12~{a}-tetrahydroxy-6-methyl-1,4,12-trioxo-4~{a},5-dihydrotetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)c(c3c(c2C)CC4C(=O)C(=C(C(=O)C4(C3=O)O)C(=O)N)O)O

Canonical_SMILES NC(=O)C1=C(O)C(=O)[C@H]2[C@](C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)ccc2

InChI 1/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/f/h21H2

InChI_3D 1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1

AuxInfo 1/1/N:20,1,2,3,17,8,4,7,18,9,5,6,12,15,10,13,11,14,16,19,21,26,24,27,28,22,23,25,29/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s4d7;d3s5;s5d6;s6;;d12;s12;s13;s12;s7;s15s17;s11s14s18;s8;s16;d11;d14;d15;d16;s9;s10;s13;s19;s1;s2;s3;s17;s17;s18;s20;s20;s20;s21;s21;s26;s27;s28;s29;/rC:0,1.0056,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;2.6012,1.5123,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;6.0865,1.5111,0;7.816,-.514,0;4.3415,1.5149,0;5.2154,1.0084,0;5.2104,0,0;2.5985,2.5123,0;8.6851,-.0195,0;4.3423,-1.5012,0;6.0702,-1.5057,0;6.0901,2.5111,0;7.8097,-1.514,0;.8676,-1.4978,0;2.6029,-1.4989,0;7.827,1.4947,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.6478,.7573,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;8.6883,.4805,0;9.1165,-.2722,0;1.3005,-1.7479,0;3.0357,-1.7493,0;7.8299,1.9947,0;3.912,.2533,0;

Duplicates ChEBI28408

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28408.sdf

Formula	C₂₀H₁₅NO₈
MW	397.34
InChIKey	OJQSYBOSDDVFNO-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	0.795
PSA	175.22
MR	98.3395
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.49434
PM7_Total_Energy_ev	-5206.90089
PM7_Electronic_Energy_ev	-41883.75927
PM7_Dipole_Debye	7.13626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-1.939
PM7_COSMO_Area_square_ang	345.76
PM7_COSMO_Volue_cubic_ang	412.71
PM7_Electron_Affinity_ev	1.939
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	6.6
PM7_Global_Hardness_ev	3.3
PM7_Global_Softness_ev	0.30303030303030304
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.825
PM7_Electrophilicity_ev	4.158654696969697
OPENEYE_Name	(4~{a}~{R},12~{a}~{S})-3,10,11,12~{a}-tetrahydroxy-6-methyl-1,4,12-trioxo-4~{a},5-dihydrotetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2C)CC4C(=O)C(=C(C(=O)C4(C3=O)O)C(=O)N)O)O
Canonical_SMILES	NC(=O)C1=C(O)C(=O)[C@H]2[C@](C1=O)(O)C(=O)c1c(C2)c(C)c2c(c1O)c(O)ccc2
InChI	1/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/f/h21H2
InChI_3D	1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1
AuxInfo	1/1/N:20,1,2,3,17,8,4,7,18,9,5,6,12,15,10,13,11,14,16,19,21,26,24,27,28,22,23,25,29/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s4d7;d3s5;s5d6;s6;;d12;s12;s13;s12;s7;s15s17;s11s14s18;s8;s16;d11;d14;d15;d16;s9;s10;s13;s19;s1;s2;s3;s17;s17;s18;s20;s20;s20;s21;s21;s26;s27;s28;s29;/rC:0,1.0056,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;2.6012,1.5123,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.958,.9998,0;6.0765,-.5057,0;6.0865,1.5111,0;7.816,-.514,0;4.3415,1.5149,0;5.2154,1.0084,0;5.2104,0,0;2.5985,2.5123,0;8.6851,-.0195,0;4.3423,-1.5012,0;6.0702,-1.5057,0;6.0901,2.5111,0;7.8097,-1.514,0;.8676,-1.4978,0;2.6029,-1.4989,0;7.827,1.4947,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.6478,.7573,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;8.6883,.4805,0;9.1165,-.2722,0;1.3005,-1.7479,0;3.0357,-1.7493,0;7.8299,1.9947,0;3.912,.2533,0;
Duplicates	ChEBI28408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28408.sdf