CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08204_t0 (7772)

Formula C₂₄H₁₅NO₆

MW 413.39

InChIKey FLWABCQDXUKNQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 5.0361

PSA 116.42

MR 113.417

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.96067

PM7_Total_Energy_ev -5104.10122

PM7_Electronic_Energy_ev -42394.84681

PM7_Dipole_Debye 1.75641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -2.105

PM7_COSMO_Area_square_ang 378.58

PM7_COSMO_Volue_cubic_ang 454.31

PM7_Electron_Affinity_ev 2.105

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -5.843

PM7_Electronigativity_ev 5.843

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 4.566699973247726

OPENEYE_Name 4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one

SMILES c1cc2c3c(c1)C(=O)OC(c3ccc2[N+](=O)[O-])(c4ccc(cc4)O)c5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)C1(OC(=O)c2c3c1ccc(c3ccc2)[N](=O)O)c1ccc(cc1)O

InChI 1/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H

InChI_3D 1S/C24H16NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H,(H,29,30)

AuxInfo 1/0/N:1,2,3,5,6,7,8,10,11,12,13,4,9,17,18,21,22,14,16,19,20,15,23,24,25,30,31,27,26,28,29/E:(4,5,6,7)(8,9,10,11)(14,15)(16,17)(26,27)(29,30)/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;d5;s6;d7;s8;s2;s14;d3s15;s5d6;s7d8;s4d15;s9d14;s10d11;s12d13;s16;s17s18s19;s20;s25;d23;d25;s23s24;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.6062,4.9151,0;4.23,4.3038,0;4.9956,2.9419,0;4.6739,1.2369,0;3.4805,-.0074,0;2.9604,5.8559,0;4.5841,5.2446,0;5.9833,2.7555,0;5.6617,1.0506,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;3.2428,4.1439,0;4.3459,2.1816,0;2.6132,1.498,0;2.6039,-.5053,0;3.9511,6.0254,0;6.3214,1.8089,0;.8761,2.5245,0;2.6262,2.5061,0;2.5983,-1.5053,0;3.4615,-2.0101,0;.0145,3.032,0;1.7295,-2.0004,0;1.7576,3.0193,0;4.3035,6.9612,0;7.3041,1.6235,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.113,4.833,0;4.5465,3.9168,0;4.8295,3.4135,0;4.3474,.8583,0;3.9121,-.2598,0;2.6421,6.2415,0;5.0777,5.3245,0;6.3082,3.1356,0;5.8257,.5782,0;3.9863,7.3478,0;7.63,2.0027,0;

Duplicates DB08204_t0;DB08204_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08204_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08204_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08204_t0.sdf

Formula	C₂₄H₁₅NO₆
MW	413.39
InChIKey	FLWABCQDXUKNQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	5.0361
PSA	116.42
MR	113.417
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.96067
PM7_Total_Energy_ev	-5104.10122
PM7_Electronic_Energy_ev	-42394.84681
PM7_Dipole_Debye	1.75641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-2.105
PM7_COSMO_Area_square_ang	378.58
PM7_COSMO_Volue_cubic_ang	454.31
PM7_Electron_Affinity_ev	2.105
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-5.843
PM7_Electronigativity_ev	5.843
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	4.566699973247726
OPENEYE_Name	4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILES	c1cc2c3c(c1)C(=O)OC(c3ccc2[N+](=O)[O-])(c4ccc(cc4)O)c5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)C1(OC(=O)c2c3c1ccc(c3ccc2)[N](=O)O)c1ccc(cc1)O
InChI	1/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
InChI_3D	1S/C24H16NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H,(H,29,30)
AuxInfo	1/0/N:1,2,3,5,6,7,8,10,11,12,13,4,9,17,18,21,22,14,16,19,20,15,23,24,25,30,31,27,26,28,29/E:(4,5,6,7)(8,9,10,11)(14,15)(16,17)(26,27)(29,30)/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;d5;s6;d7;s8;s2;s14;d3s15;s5d6;s7d8;s4d15;s9d14;s10d11;s12d13;s16;s17s18s19;s20;s25;d23;d25;s23s24;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.6062,4.9151,0;4.23,4.3038,0;4.9956,2.9419,0;4.6739,1.2369,0;3.4805,-.0074,0;2.9604,5.8559,0;4.5841,5.2446,0;5.9833,2.7555,0;5.6617,1.0506,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;3.2428,4.1439,0;4.3459,2.1816,0;2.6132,1.498,0;2.6039,-.5053,0;3.9511,6.0254,0;6.3214,1.8089,0;.8761,2.5245,0;2.6262,2.5061,0;2.5983,-1.5053,0;3.4615,-2.0101,0;.0145,3.032,0;1.7295,-2.0004,0;1.7576,3.0193,0;4.3035,6.9612,0;7.3041,1.6235,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.113,4.833,0;4.5465,3.9168,0;4.8295,3.4135,0;4.3474,.8583,0;3.9121,-.2598,0;2.6421,6.2415,0;5.0777,5.3245,0;6.3082,3.1356,0;5.8257,.5782,0;3.9863,7.3478,0;7.63,2.0027,0;
Duplicates	DB08204_t0;DB08204_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08204_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08204_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08204_t0.sdf