CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100705_t1 (747)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey LLDKKNCEEBPIII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

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 0.04

logP 1.9018

PSA 80.64

MR 81.028

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.45074

PM7_Total_Energy_ev -3683.31009

PM7_Electronic_Energy_ev -26470.96117

PM7_Dipole_Debye 3.30687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -1.903

PM7_COSMO_Area_square_ang 307.37

PM7_COSMO_Volue_cubic_ang 350.16

PM7_Electron_Affinity_ev 1.903

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.875

PM7_Electronigativity_ev 5.875

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 4.344867195367573

OPENEYE_Name (~{N}~{E})-~{N}-(1,3,4-trioxo-5,6-dihydronaphthalen-2-ylidene)cyclohexanecarboxamide

SMILES C1=Cc2c(c(=O)c(=O)c(=NC(=O)C3CCCCC3)c2=O)CC1

Canonical_SMILES O=C(C1CCCCC1)/N=C1/C(=O)C(=O)C2=C(C1=O)C=CCC2

InChI 1/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4,8,10H,1-3,5-7,9H2

InChI_3D 1S/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4,8,10H,1-3,5-7,9H2/b18-13+

AuxInfo 1/0/N:12,13,14,1,2,15,16,3,4,17,5,6,9,7,8,10,11,18,22,19,20,21/E:(2,3)(6,7)/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s6;s7;s8s9;;;s12;s12;s13;s14;s11s15s16;w9s11;d8;d10;d11;d7;s1;s2;s2;s3;s4;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.0013,1.0057,0;-.871,-.5011,0;-.8736,1.5102,0;-1.7377,-.0022,0;-1.739,1.0035,0;-2.6069,-.5,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-4.3387,-1.5034,0;-7.8327,-2.0304,0;-7.1917,-1.2628,0;-7.4939,-2.9713,0;-6.2018,-1.4379,0;-6.504,-3.1464,0;-5.853,-2.3806,0;-4.3401,-.5034,0;-2.6069,2.5113,0;-4.3423,1.501,0;-3.472,-2.0022,0;-2.6072,-1.5,0;.433,-.2501,0;.1697,1.4755,0;.4912,.9192,0;-.8711,-1.0011,0;-1.1965,1.892,0;-.5528,1.8937,0;-8.2661,-2.2797,0;-8.1542,-1.6475,0;-7.625,-1.0134,0;-7.0208,-.7929,0;-7.4946,-3.4713,0;-7.9865,-3.0569,0;-6.2025,-.9379,0;-5.7097,-1.3494,0;-6.0722,-3.3983,0;-6.6762,-3.6158,0;-5.5326,-2.7644,0;

Duplicates CHEMBL100705_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t1.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	LLDKKNCEEBPIII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
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	0.04
logP	1.9018
PSA	80.64
MR	81.028
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.45074
PM7_Total_Energy_ev	-3683.31009
PM7_Electronic_Energy_ev	-26470.96117
PM7_Dipole_Debye	3.30687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-1.903
PM7_COSMO_Area_square_ang	307.37
PM7_COSMO_Volue_cubic_ang	350.16
PM7_Electron_Affinity_ev	1.903
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.875
PM7_Electronigativity_ev	5.875
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	4.344867195367573
OPENEYE_Name	(~{N}~{E})-~{N}-(1,3,4-trioxo-5,6-dihydronaphthalen-2-ylidene)cyclohexanecarboxamide
SMILES	C1=Cc2c(c(=O)c(=O)c(=NC(=O)C3CCCCC3)c2=O)CC1
Canonical_SMILES	O=C(C1CCCCC1)/N=C1/C(=O)C(=O)C2=C(C1=O)C=CCC2
InChI	1/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4,8,10H,1-3,5-7,9H2
InChI_3D	1S/C17H17NO4/c19-14-11-8-4-5-9-12(11)15(20)16(21)13(14)18-17(22)10-6-2-1-3-7-10/h4,8,10H,1-3,5-7,9H2/b18-13+
AuxInfo	1/0/N:12,13,14,1,2,15,16,3,4,17,5,6,9,7,8,10,11,18,22,19,20,21/E:(2,3)(6,7)/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s6;s7;s8s9;;;s12;s12;s13;s14;s11s15s16;w9s11;d8;d10;d11;d7;s1;s2;s2;s3;s4;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.0013,1.0057,0;-.871,-.5011,0;-.8736,1.5102,0;-1.7377,-.0022,0;-1.739,1.0035,0;-2.6069,-.5,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-4.3387,-1.5034,0;-7.8327,-2.0304,0;-7.1917,-1.2628,0;-7.4939,-2.9713,0;-6.2018,-1.4379,0;-6.504,-3.1464,0;-5.853,-2.3806,0;-4.3401,-.5034,0;-2.6069,2.5113,0;-4.3423,1.501,0;-3.472,-2.0022,0;-2.6072,-1.5,0;.433,-.2501,0;.1697,1.4755,0;.4912,.9192,0;-.8711,-1.0011,0;-1.1965,1.892,0;-.5528,1.8937,0;-8.2661,-2.2797,0;-8.1542,-1.6475,0;-7.625,-1.0134,0;-7.0208,-.7929,0;-7.4946,-3.4713,0;-7.9865,-3.0569,0;-6.2025,-.9379,0;-5.7097,-1.3494,0;-6.0722,-3.3983,0;-6.6762,-3.6158,0;-5.5326,-2.7644,0;
Duplicates	CHEMBL100705_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100705_t1.sdf