CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11647_t0 (9347)

Formula C₁₉H₁₇NO₇

MW 371.35

InChIKey ZXFCRFYULUUSDW-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 1.2808

PSA 158.15

MR 91.8563

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.5133

PM7_Total_Energy_ev -4816.63866

PM7_Electronic_Energy_ev -37947.47854

PM7_Dipole_Debye 10.28408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 333.72

PM7_COSMO_Volue_cubic_ang 395.13

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 3.3029178363268703

OPENEYE_Name (4~{a}~{S},5~{a}~{R},12~{a}~{S})-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(CC4CC3C2)O)C(=O)N)O)O

Canonical_SMILES NC(=O)C1=C(O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)Cc2c(C1=O)c(O)ccc2)O

InChI 1/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/f/h20H2

InChI_3D 1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,14,16,15,5,17,18,6,10,4,9,8,7,11,12,13,19,20,24,25,21,26,22,23,27/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;s5;s10;;s9s14s16;s15s16;s11s12s18;s13;d7;d12;d13;s6;s10;s11;s19;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.6012,1.5123,0;6.0865,1.5111,0;4.3415,1.5149,0;3.4735,1.0078,0;5.2154,1.0084,0;5.2104,0,0;7.8097,-1.514,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;2.2783,1.8941,0;2.922,1.8958,0;5.766,1.8949,0;6.4097,1.8926,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.6478,.7573,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;7.8299,1.9947,0;3.9094,-1.7513,0;3.912,.2533,0;

Duplicates DB11647_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11647_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11647_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11647_t0.sdf

Formula	C₁₉H₁₇NO₇
MW	371.35
InChIKey	ZXFCRFYULUUSDW-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	1.2808
PSA	158.15
MR	91.8563
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.5133
PM7_Total_Energy_ev	-4816.63866
PM7_Electronic_Energy_ev	-37947.47854
PM7_Dipole_Debye	10.28408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	333.72
PM7_COSMO_Volue_cubic_ang	395.13
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	3.3029178363268703
OPENEYE_Name	(4~{a}~{S},5~{a}~{R},12~{a}~{S})-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(CC4CC3C2)O)C(=O)N)O)O
Canonical_SMILES	NC(=O)C1=C(O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)Cc2c(C1=O)c(O)ccc2)O
InChI	1/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/f/h20H2
InChI_3D	1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,14,16,15,5,17,18,6,10,4,9,8,7,11,12,13,19,20,24,25,21,26,22,23,27/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;s5;s10;;s9s14s16;s15s16;s11s12s18;s13;d7;d12;d13;s6;s10;s11;s19;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.6012,1.5123,0;6.0865,1.5111,0;4.3415,1.5149,0;3.4735,1.0078,0;5.2154,1.0084,0;5.2104,0,0;7.8097,-1.514,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;2.2783,1.8941,0;2.922,1.8958,0;5.766,1.8949,0;6.4097,1.8926,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.6478,.7573,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;7.8299,1.9947,0;3.9094,-1.7513,0;3.912,.2533,0;
Duplicates	DB11647_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11647_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11647_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11647_t0.sdf