CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104017_t0 (4136)

Formula C₁₇H₁₃NO₃

MW 279.29

InChIKey SWEJFWNQBMCNKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

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 2.13

logP 4.2219

PSA 66.73

MR 81.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.11898

PM7_Total_Energy_ev -3331.94155

PM7_Electronic_Energy_ev -22863.10375

PM7_Dipole_Debye 5.46948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 288.7

PM7_COSMO_Volue_cubic_ang 325.74

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 3.3318988934755187

OPENEYE_Name (2~{E})-2-[(2-nitrophenyl)methylene]tetralin-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3[N+](=O)[O-])CC2

Canonical_SMILES O=C1/C(=C/c2ccccc2[N](=O)O)/CCc2c1cccc2

InChI 1/C17H13NO3/c19-17-14(10-9-12-5-1-3-7-15(12)17)11-13-6-2-4-8-16(13)18(20)21/h1-8,11H,9-10H2

InChI_3D 1S/C17H14NO3/c19-17-14(10-9-12-5-1-3-7-15(12)17)11-13-6-2-4-8-16(13)18(20)21/h1-8,11H,9-10H2,(H,20,21)/b14-11+

AuxInfo 1/0/N:3,2,1,4,7,6,5,8,16,17,15,11,10,14,9,12,13,18,20,19,21/E:(20,21)/CRV:18.5/rA:34nCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14s16;s12;s18;d13;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;/rC:;6.7197,1.8821,0;0,1.0057,0;7.5886,1.387,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7253,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7282,-1.1283,0;7.5956,-1.6259,0;2.6037,-1.4989,0;5.8636,-1.6308,0;-.4327,-.2506,0;6.7182,2.3821,0;-.4337,1.2544,0;8.0205,1.6389,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;

Duplicates CHEMBL104017_t0;CHEMBL104017_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104017_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104017_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104017_t0.sdf

Formula	C₁₇H₁₃NO₃
MW	279.29
InChIKey	SWEJFWNQBMCNKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
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	2.13
logP	4.2219
PSA	66.73
MR	81.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.11898
PM7_Total_Energy_ev	-3331.94155
PM7_Electronic_Energy_ev	-22863.10375
PM7_Dipole_Debye	5.46948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	288.7
PM7_COSMO_Volue_cubic_ang	325.74
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	3.3318988934755187
OPENEYE_Name	(2~{E})-2-[(2-nitrophenyl)methylene]tetralin-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3[N+](=O)[O-])CC2
Canonical_SMILES	O=C1/C(=C/c2ccccc2[N](=O)O)/CCc2c1cccc2
InChI	1/C17H13NO3/c19-17-14(10-9-12-5-1-3-7-15(12)17)11-13-6-2-4-8-16(13)18(20)21/h1-8,11H,9-10H2
InChI_3D	1S/C17H14NO3/c19-17-14(10-9-12-5-1-3-7-15(12)17)11-13-6-2-4-8-16(13)18(20)21/h1-8,11H,9-10H2,(H,20,21)/b14-11+
AuxInfo	1/0/N:3,2,1,4,7,6,5,8,16,17,15,11,10,14,9,12,13,18,20,19,21/E:(20,21)/CRV:18.5/rA:34nCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14s16;s12;s18;d13;d18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;/rC:;6.7197,1.8821,0;0,1.0057,0;7.5886,1.387,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7253,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7282,-1.1283,0;7.5956,-1.6259,0;2.6037,-1.4989,0;5.8636,-1.6308,0;-.4327,-.2506,0;6.7182,2.3821,0;-.4337,1.2544,0;8.0205,1.6389,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;
Duplicates	CHEMBL104017_t0;CHEMBL104017_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104017_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104017_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104017_t0.sdf