CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193216_t0 (2535694)

Formula C₁₇H₁₁NO₅

MW 309.28

InChIKey PFKYDSAEBFHDJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 3.4432

PSA 104.03

MR 82.3503

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.67067

PM7_Total_Energy_ev -3895.31317

PM7_Electronic_Energy_ev -26157.19642

PM7_Dipole_Debye 7.42408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev -2.224

PM7_COSMO_Area_square_ang 304.88

PM7_COSMO_Volue_cubic_ang 337.76

PM7_Electron_Affinity_ev 2.224

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -6.2525

PM7_Electronigativity_ev 6.2525

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 4.852147976914484

OPENEYE_Name 2-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)Cc3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES OC1=C(Cc2ccc(cc2)[N](=O)O)C(=O)c2c(C1=O)cccc2

InChI 1/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2

InChI_3D 1S/C17H12NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2,(H,22,23)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,11,12,9,10,15,13,14,16,18,20,21,23,19,22/E:(5,6)(7,8)(22,23)/CRV:18.5/rA:34nCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;s11s15;s12;s18;d13;d14;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.0714,-.4956,0;5.2037,-1.998,0;6.9419,-.9983,0;6.0742,-2.5007,0;1.7371,0,0;1.7358,1.0057,0;5.2067,-.998,0;6.9477,-2.0034,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;7.8136,-2.5035,0;8.6797,-2.0036,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8135,-3.5035,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.0707,.0044,0;4.7703,-2.2473,0;7.3742,-.7471,0;6.0727,-3.0007,0;4.0907,-.9309,0;4.5908,-.0649,0;4.3393,2.0081,0;

Duplicates CHEMBL5193216_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t0.sdf

Formula	C₁₇H₁₁NO₅
MW	309.28
InChIKey	PFKYDSAEBFHDJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	3.4432
PSA	104.03
MR	82.3503
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.67067
PM7_Total_Energy_ev	-3895.31317
PM7_Electronic_Energy_ev	-26157.19642
PM7_Dipole_Debye	7.42408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	-2.224
PM7_COSMO_Area_square_ang	304.88
PM7_COSMO_Volue_cubic_ang	337.76
PM7_Electron_Affinity_ev	2.224
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-6.2525
PM7_Electronigativity_ev	6.2525
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	4.852147976914484
OPENEYE_Name	2-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)Cc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	OC1=C(Cc2ccc(cc2)[N](=O)O)C(=O)c2c(C1=O)cccc2
InChI	1/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2
InChI_3D	1S/C17H12NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,21H,9H2,(H,22,23)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,11,12,9,10,15,13,14,16,18,20,21,23,19,22/E:(5,6)(7,8)(22,23)/CRV:18.5/rA:34nCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;s11s15;s12;s18;d13;d14;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.0714,-.4956,0;5.2037,-1.998,0;6.9419,-.9983,0;6.0742,-2.5007,0;1.7371,0,0;1.7358,1.0057,0;5.2067,-.998,0;6.9477,-2.0034,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;7.8136,-2.5035,0;8.6797,-2.0036,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8135,-3.5035,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.0707,.0044,0;4.7703,-2.2473,0;7.3742,-.7471,0;6.0727,-3.0007,0;4.0907,-.9309,0;4.5908,-.0649,0;4.3393,2.0081,0;
Duplicates	CHEMBL5193216_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193216_t0.sdf