CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102223_t0 (2382)

Formula C₁₆H₁₁N₃O₂

MW 277.28

InChIKey APCWFZNDCFEDOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.4358

PSA 62.51

MR 78.2097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.48779

PM7_Total_Energy_ev -3259.42096

PM7_Electronic_Energy_ev -21871.58856

PM7_Dipole_Debye 2.20967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 291.04

PM7_COSMO_Volue_cubic_ang 322.57

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.559

PM7_Electronigativity_ev 5.559

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.793577338571078

OPENEYE_Name 3-(4-azidophenyl)-4-phenyl-2~{H}-furan-5-one

SMILES c1ccc(cc1)C2=C(COC2=O)c3ccc(cc3)N=[N+]=[N-]

Canonical_SMILES N=[N]=Nc1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1

InChI 1/C16H11N3O2/c17-19-18-13-8-6-11(7-9-13)14-10-21-16(20)15(14)12-4-2-1-3-5-12/h1-9H,10H2

InChI_3D 1S/C16H12N3O2/c17-19-18-13-8-6-11(7-9-13)14-10-21-16(20)15(14)12-4-2-1-3-5-12/h1-9,17H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,16,11,10,12,14,13,15,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/CRV:19.5/rA:32nCCCCCCCCCCCCCCCCN-NN+OOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;s13;s14;;s12;d17d18;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-1.0305,-1.4144,0;1.5883,-.8097,0;2.768,-2.4376,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.3441,-3.0407,0;3.3548,-3.2473,0;4.3495,-3.144,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates CHEMBL102223_t0;CHEMBL102223_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102223_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102223_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102223_t0.sdf

Formula	C₁₆H₁₁N₃O₂
MW	277.28
InChIKey	APCWFZNDCFEDOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.4358
PSA	62.51
MR	78.2097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.48779
PM7_Total_Energy_ev	-3259.42096
PM7_Electronic_Energy_ev	-21871.58856
PM7_Dipole_Debye	2.20967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	291.04
PM7_COSMO_Volue_cubic_ang	322.57
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.559
PM7_Electronigativity_ev	5.559
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.793577338571078
OPENEYE_Name	3-(4-azidophenyl)-4-phenyl-2~{H}-furan-5-one
SMILES	c1ccc(cc1)C2=C(COC2=O)c3ccc(cc3)N=[N+]=[N-]
Canonical_SMILES	N=[N]=Nc1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
InChI	1/C16H11N3O2/c17-19-18-13-8-6-11(7-9-13)14-10-21-16(20)15(14)12-4-2-1-3-5-12/h1-9H,10H2
InChI_3D	1S/C16H12N3O2/c17-19-18-13-8-6-11(7-9-13)14-10-21-16(20)15(14)12-4-2-1-3-5-12/h1-9,17H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,16,11,10,12,14,13,15,17,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/CRV:19.5/rA:32nCCCCCCCCCCCCCCCCN-NN+OOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;s13;s14;;s12;d17d18;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-1.0305,-1.4144,0;1.5883,-.8097,0;2.768,-2.4376,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.3441,-3.0407,0;3.3548,-3.2473,0;4.3495,-3.144,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	CHEMBL102223_t0;CHEMBL102223_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102223_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102223_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102223_t0.sdf