CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185746_t1 (100345)

Formula C₁₇H₁₁NO₃

MW 277.28

InChIKey WCVXMUGABWSUKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.7371

PSA 63.57

MR 78.1175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.20815

PM7_Total_Energy_ev -3307.13799

PM7_Electronic_Energy_ev -21634.56469

PM7_Dipole_Debye 3.19503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -1.854

PM7_COSMO_Area_square_ang 291.66

PM7_COSMO_Volue_cubic_ang 316.2

PM7_Electron_Affinity_ev 1.854

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.9405

PM7_Electronigativity_ev 5.9405

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 4.317819680655818

OPENEYE_Name (~{N}~{E})-~{N}-(1,4-dioxotetralin-2-ylidene)benzamide

SMILES c1ccc(cc1)C(=O)N=C2CC(=O)c3ccccc3C2=O

Canonical_SMILES O=C(c1ccccc1)/N=C/1CC(=O)c2c(C1=O)cccc2

InChI 1/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-9H,10H2

InChI_3D 1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-9H,10H2/b18-14+

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,13,12,10,11,16,14,15,17,18,19,20,21/E:(2,3)(6,7)/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10s13;s11;s13s15;s12;w16s17;d14;d15;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:7.8138,-2.5092,0;;0,-1.0057,0;6.9491,-3.0116,0;7.8168,-1.5092,0;.8679,.5078,0;.8679,-1.5035,0;6.0786,-2.5089,0;6.9463,-1.0065,0;1.7358,0,0;1.7371,-1.0057,0;6.0728,-1.5038,0;3.4735,.0022,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4748,-1.0035,0;5.2069,-1.0037,0;4.3408,-1.5036,0;2.5985,1.5067,0;2.6037,-2.5046,0;5.207,-.0037,0;8.2467,-2.7593,0;-.4337,.2487,0;-.4327,-1.2563,0;6.9498,-3.5116,0;8.2502,-1.2599,0;.8679,1.0078,0;.8677,-2.0035,0;5.6463,-2.7602,0;6.9478,-.5065,0;3.6445,.472,0;3.966,-.0843,0;

Duplicates ChEBI185746_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t1.sdf

Formula	C₁₇H₁₁NO₃
MW	277.28
InChIKey	WCVXMUGABWSUKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.7371
PSA	63.57
MR	78.1175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.20815
PM7_Total_Energy_ev	-3307.13799
PM7_Electronic_Energy_ev	-21634.56469
PM7_Dipole_Debye	3.19503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-1.854
PM7_COSMO_Area_square_ang	291.66
PM7_COSMO_Volue_cubic_ang	316.2
PM7_Electron_Affinity_ev	1.854
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.9405
PM7_Electronigativity_ev	5.9405
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	4.317819680655818
OPENEYE_Name	(~{N}~{E})-~{N}-(1,4-dioxotetralin-2-ylidene)benzamide
SMILES	c1ccc(cc1)C(=O)N=C2CC(=O)c3ccccc3C2=O
Canonical_SMILES	O=C(c1ccccc1)/N=C/1CC(=O)c2c(C1=O)cccc2
InChI	1/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-9H,10H2
InChI_3D	1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-9H,10H2/b18-14+
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,13,12,10,11,16,14,15,17,18,19,20,21/E:(2,3)(6,7)/rA:32nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10s13;s11;s13s15;s12;w16s17;d14;d15;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:7.8138,-2.5092,0;;0,-1.0057,0;6.9491,-3.0116,0;7.8168,-1.5092,0;.8679,.5078,0;.8679,-1.5035,0;6.0786,-2.5089,0;6.9463,-1.0065,0;1.7358,0,0;1.7371,-1.0057,0;6.0728,-1.5038,0;3.4735,.0022,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4748,-1.0035,0;5.2069,-1.0037,0;4.3408,-1.5036,0;2.5985,1.5067,0;2.6037,-2.5046,0;5.207,-.0037,0;8.2467,-2.7593,0;-.4337,.2487,0;-.4327,-1.2563,0;6.9498,-3.5116,0;8.2502,-1.2599,0;.8679,1.0078,0;.8677,-2.0035,0;5.6463,-2.7602,0;6.9478,-.5065,0;3.6445,.472,0;3.966,-.0843,0;
Duplicates	ChEBI185746_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185746_t1.sdf