CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28464 (8226)

Formula C₂₀H₁₅NO₇

MW 381.34

InChIKey WSYJHDYOVBGOSR-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.43

logP 3.4874

PSA 164.47

MR 104.159

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.2845

PM7_Total_Energy_ev -4912.07186

PM7_Electronic_Energy_ev -37791.58077

PM7_Dipole_Debye 3.84749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.607

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 341.16

PM7_COSMO_Volue_cubic_ang 387.48

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 7.607

PM7_Energy_Gap_ev 6.043

PM7_Global_Hardness_ev 3.0215

PM7_Global_Softness_ev 0.33096144299189145

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.755375

PM7_Electrophilicity_ev 3.479531730928347

OPENEYE_Name 1,3,4,10,11,12-hexahydroxy-6-methyl-tetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)c(c3c(c2C)cc4c(c3O)c(c(c(c4O)O)C(=O)N)O)O

Canonical_SMILES NC(=O)c1c(O)c2c(c(c1O)O)cc1c(c2O)c(O)c2c(c1C)cccc2O

InChI 1/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/f/h21H2

InChI_3D 1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)

AuxInfo 1/1/N:20,1,2,3,4,12,5,6,7,13,8,9,10,11,14,15,16,17,18,19,21,23,24,25,26,27,28,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;s5;s6;d7;;d5s6;d3s8;s7;d8s9;d9s10;s10d11;s11d14;s11;s12;s19;d19;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;6.9531,-.0086,0;2.6012,1.5123,0;.8679,-.4978,0;6.0865,1.5111,0;2.6038,-.4989,0;4.3422,-.5012,0;6.0765,-.5057,0;6.958,.9998,0;7.816,-.514,0;2.5965,3.2623,0;8.6851,-.0195,0;7.8097,-1.514,0;.8676,-1.4978,0;6.0901,2.5111,0;2.6029,-1.4989,0;4.3423,-1.5012,0;6.0702,-1.5057,0;7.827,1.4947,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;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;5.658,2.7626,0;3.0357,-1.7493,0;4.7754,-1.7511,0;6.5016,-1.7584,0;7.8299,1.9947,0;

Duplicates ChEBI28464

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28464.sdf

Formula	C₂₀H₁₅NO₇
MW	381.34
InChIKey	WSYJHDYOVBGOSR-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.43
logP	3.4874
PSA	164.47
MR	104.159
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.2845
PM7_Total_Energy_ev	-4912.07186
PM7_Electronic_Energy_ev	-37791.58077
PM7_Dipole_Debye	3.84749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.607
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	341.16
PM7_COSMO_Volue_cubic_ang	387.48
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	7.607
PM7_Energy_Gap_ev	6.043
PM7_Global_Hardness_ev	3.0215
PM7_Global_Softness_ev	0.33096144299189145
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.755375
PM7_Electrophilicity_ev	3.479531730928347
OPENEYE_Name	1,3,4,10,11,12-hexahydroxy-6-methyl-tetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2C)cc4c(c3O)c(c(c(c4O)O)C(=O)N)O)O
Canonical_SMILES	NC(=O)c1c(O)c2c(c(c1O)O)cc1c(c2O)c(O)c2c(c1C)cccc2O
InChI	1/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/f/h21H2
InChI_3D	1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)
AuxInfo	1/1/N:20,1,2,3,4,12,5,6,7,13,8,9,10,11,14,15,16,17,18,19,21,23,24,25,26,27,28,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;s5;s6;d7;;d5s6;d3s8;s7;d8s9;d9s10;s10d11;s11d14;s11;s12;s19;d19;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0002,0;5.2104,0,0;6.9531,-.0086,0;2.6012,1.5123,0;.8679,-.4978,0;6.0865,1.5111,0;2.6038,-.4989,0;4.3422,-.5012,0;6.0765,-.5057,0;6.958,.9998,0;7.816,-.514,0;2.5965,3.2623,0;8.6851,-.0195,0;7.8097,-1.514,0;.8676,-1.4978,0;6.0901,2.5111,0;2.6029,-1.4989,0;4.3423,-1.5012,0;6.0702,-1.5057,0;7.827,1.4947,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;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;5.658,2.7626,0;3.0357,-1.7493,0;4.7754,-1.7511,0;6.5016,-1.7584,0;7.8299,1.9947,0;
Duplicates	ChEBI28464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28464.sdf