CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192440_p7 (2534820)

Formula C₁₆H₁₆NO₂

MW 254.31

InChIKey CJLRGZTYSHXSHF-MEWDQHJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.2048

PSA 30.74

MR 76.4777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.89658

PM7_Total_Energy_ev -2949.5488

PM7_Electronic_Energy_ev -20843.32066

PM7_Dipole_Debye 6.75288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.27

PM7_LUMO_Energy_ev -4.879

PM7_COSMO_Area_square_ang 271.7

PM7_COSMO_Volue_cubic_ang 308.59

PM7_Electron_Affinity_ev 4.879

PM7_Ionization_Energy_ev 13.27

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -9.0745

PM7_Electronigativity_ev 9.0745

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 9.813675396257896

OPENEYE_Name (1~{S},8~{S},9~{S})-9-benzyl-2-oxa-9-azoniatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one

SMILES c1ccc(cc1)C[NH+]2CC34C(=CC(=O)O3)C=CC2C4

Canonical_SMILES O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)[N@H+](C3)Cc1ccccc1

InChI 1/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2/p+1/fC16H16NO2/h17H/q+1

InChI_3D 1S/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2/p+1/t14-,16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,9,8,12,16,13,6,10,14,11,15,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;s8;;;s9s12;s10s12s13;s6;s13s14s16;d11;s11s15;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s13;s13;s14;s16;s16;s17;/rC:-6.1704,2.3659,0;-5.779,3.2861,0;-5.5738,1.5633,0;-4.7808,3.405,0;-4.5756,1.6822,0;-4.1741,2.6037,0;1.0032,2.4231,0;.8171,.5938,0;.505,3.2902,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;-3.1811,2.7219,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;-6.6669,2.3067,0;-6.079,3.6861,0;-5.7715,1.1041,0;-4.5852,3.8651,0;-4.2774,1.2809,0;1.5032,2.4233,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;-3.2403,3.2184,0;-3.122,2.2254,0;-1.5633,3.4143,0;

Duplicates CHEMBL5192440_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p7.sdf

Formula	C₁₆H₁₆NO₂
MW	254.31
InChIKey	CJLRGZTYSHXSHF-MEWDQHJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.2048
PSA	30.74
MR	76.4777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.89658
PM7_Total_Energy_ev	-2949.5488
PM7_Electronic_Energy_ev	-20843.32066
PM7_Dipole_Debye	6.75288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.27
PM7_LUMO_Energy_ev	-4.879
PM7_COSMO_Area_square_ang	271.7
PM7_COSMO_Volue_cubic_ang	308.59
PM7_Electron_Affinity_ev	4.879
PM7_Ionization_Energy_ev	13.27
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-9.0745
PM7_Electronigativity_ev	9.0745
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	9.813675396257896
OPENEYE_Name	(1~{S},8~{S},9~{S})-9-benzyl-2-oxa-9-azoniatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one
SMILES	c1ccc(cc1)C[NH+]2CC34C(=CC(=O)O3)C=CC2C4
Canonical_SMILES	O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)[N@H+](C3)Cc1ccccc1
InChI	1/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2/p+1/fC16H16NO2/h17H/q+1
InChI_3D	1S/C16H15NO2/c18-15-8-13-6-7-14-9-16(13,19-15)11-17(14)10-12-4-2-1-3-5-12/h1-8,14H,9-11H2/p+1/t14-,16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,9,8,12,16,13,6,10,14,11,15,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;s8;;;s9s12;s10s12s13;s6;s13s14s16;d11;s11s15;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s13;s13;s14;s16;s16;s17;/rC:-6.1704,2.3659,0;-5.779,3.2861,0;-5.5738,1.5633,0;-4.7808,3.405,0;-4.5756,1.6822,0;-4.1741,2.6037,0;1.0032,2.4231,0;.8171,.5938,0;.505,3.2902,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;-3.1811,2.7219,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;-6.6669,2.3067,0;-6.079,3.6861,0;-5.7715,1.1041,0;-4.5852,3.8651,0;-4.2774,1.2809,0;1.5032,2.4233,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;-3.2403,3.2184,0;-3.122,2.2254,0;-1.5633,3.4143,0;
Duplicates	CHEMBL5192440_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192440_p7.sdf