CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193417_t0 (2535913)

Formula C₁₈H₁₃NO₄

MW 307.31

InChIKey ATKKWTKMETYORP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.9476

PSA 83.8

MR 85.5855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.52393

PM7_Total_Energy_ev -3750.03548

PM7_Electronic_Energy_ev -25943.64093

PM7_Dipole_Debye 5.81593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.356

PM7_LUMO_Energy_ev -1.962

PM7_COSMO_Area_square_ang 311.02

PM7_COSMO_Volue_cubic_ang 348.34

PM7_Electron_Affinity_ev 1.962

PM7_Ionization_Energy_ev 10.356

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -6.159

PM7_Electronigativity_ev 6.159

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 4.519094710507505

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

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

Canonical_SMILES CC1=C(Cc2ccc(cc2)[N](=O)O)C(=O)c2c(C1=O)cccc2

InChI 1/C18H13NO4/c1-11-16(10-12-6-8-13(9-7-12)19(22)23)18(21)15-5-3-2-4-14(15)17(11)20/h2-9H,10H2,1H3

InChI_3D 1S/C18H14NO4/c1-11-16(10-12-6-8-13(9-7-12)19(22)23)18(21)15-5-3-2-4-14(15)17(11)20/h2-9H,10H2,1H3,(H,22,23)

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,18,15,11,12,9,10,16,13,14,19,21,22,20,23/E:(6,7)(8,9)(22,23)/CRV:19.5/rA:36nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;s15;s11s16;s12;s19;d13;d14;d19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2021,3.0084,0;6.07,1.5061,0;6.0725,3.5112,0;6.9404,2.0089,0;1.7371,0,0;1.7358,1.0057,0;5.2053,2.0084,0;6.9461,3.014,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;7.812,3.5143,0;7.8117,4.5143,0;2.6037,-1.4989,0;2.5985,2.5124,0;8.6781,3.0145,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7687,3.2576,0;6.0694,1.0061,0;6.0709,4.0112,0;7.3727,1.7577,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.5895,1.0752,0;4.0893,1.9411,0;

Duplicates CHEMBL5193417_t0;CHEMBL5193417_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193417_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193417_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193417_t0.sdf

Formula	C₁₈H₁₃NO₄
MW	307.31
InChIKey	ATKKWTKMETYORP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.9476
PSA	83.8
MR	85.5855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.52393
PM7_Total_Energy_ev	-3750.03548
PM7_Electronic_Energy_ev	-25943.64093
PM7_Dipole_Debye	5.81593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.356
PM7_LUMO_Energy_ev	-1.962
PM7_COSMO_Area_square_ang	311.02
PM7_COSMO_Volue_cubic_ang	348.34
PM7_Electron_Affinity_ev	1.962
PM7_Ionization_Energy_ev	10.356
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-6.159
PM7_Electronigativity_ev	6.159
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	4.519094710507505
OPENEYE_Name	2-methyl-3-[(4-nitrophenyl)methyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)Cc3ccc(cc3)[N+](=O)[O-])C
Canonical_SMILES	CC1=C(Cc2ccc(cc2)[N](=O)O)C(=O)c2c(C1=O)cccc2
InChI	1/C18H13NO4/c1-11-16(10-12-6-8-13(9-7-12)19(22)23)18(21)15-5-3-2-4-14(15)17(11)20/h2-9H,10H2,1H3
InChI_3D	1S/C18H14NO4/c1-11-16(10-12-6-8-13(9-7-12)19(22)23)18(21)15-5-3-2-4-14(15)17(11)20/h2-9H,10H2,1H3,(H,22,23)
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,18,15,11,12,9,10,16,13,14,19,21,22,20,23/E:(6,7)(8,9)(22,23)/CRV:19.5/rA:36nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;s15;s11s16;s12;s19;d13;d14;d19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2021,3.0084,0;6.07,1.5061,0;6.0725,3.5112,0;6.9404,2.0089,0;1.7371,0,0;1.7358,1.0057,0;5.2053,2.0084,0;6.9461,3.014,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;7.812,3.5143,0;7.8117,4.5143,0;2.6037,-1.4989,0;2.5985,2.5124,0;8.6781,3.0145,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7687,3.2576,0;6.0694,1.0061,0;6.0709,4.0112,0;7.3727,1.7577,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.5895,1.0752,0;4.0893,1.9411,0;
Duplicates	CHEMBL5193417_t0;CHEMBL5193417_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193417_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193417_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193417_t0.sdf