CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197571_s0_p7 (2540450)

Formula C₁₃H₁₈NO₃

MW 236.29

InChIKey JZIKGMSACNFPSB-YPOZVTIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.8324

PSA 44.3

MR 68.3154

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.00815

PM7_Total_Energy_ev -2904.4996

PM7_Electronic_Energy_ev -20001.4647

PM7_Dipole_Debye 10.92464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.868

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 252.29

PM7_COSMO_Volue_cubic_ang 282.86

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 11.868

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -7.8495

PM7_Electronigativity_ev 7.8495

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 7.666374300111982

OPENEYE_Name (1~{R},9~{S})-4,5-dimethoxy-13-oxa-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene

SMILES c1c2c(cc(c1OC)OC)C3C[NH2+]CC(C2)O3

Canonical_SMILES COc1cc2[C@@H]3C[NH2+]C[C@@H](O3)Cc2cc1OC

InChI 1/C13H17NO3/c1-15-11-4-8-3-9-6-14-7-13(17-9)10(8)5-12(11)16-2/h4-5,9,13-14H,3,6-7H2,1-2H3/p+1/fC13H18NO3/h14H/q+1

InChI_3D 1S/C13H17NO3/c1-15-11-4-8-3-9-6-14-7-13(17-9)10(8)5-12(11)16-2/h4-5,9,13-14H,3,6-7H2,1-2H3/p+1/t9-,13-/m0/s1

AuxInfo 1/1/N:12,13,7,1,2,9,8,3,11,4,5,6,10,14,16,17,15/F:m/rA:35cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s4s8;s7s9;;;s8s9;s10s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:.514,.889,0;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;-1.5006,.865,0;.5176,-2.621,0;4.5856,.8785,0;3.5672,.8861,0;-1,-.0007,0;.0167,-1.7556,0;.2637,1.3218,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;3.9882,2.2561,0;4.5424,1.9334,0;3.0717,-.4907,0;3.0643,2.2728,0;-1.0678,1.1153,0;-1.9335,.6146,0;-1.7509,1.2978,0;.9504,-2.3706,0;.0849,-2.8715,0;.7681,-3.0538,0;4.9687,1.1998,0;4.9678,.5561,0;

Duplicates CHEMBL5197571_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197571_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197571_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197571_s0_p7.sdf

Formula	C₁₃H₁₈NO₃
MW	236.29
InChIKey	JZIKGMSACNFPSB-YPOZVTIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.8324
PSA	44.3
MR	68.3154
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.00815
PM7_Total_Energy_ev	-2904.4996
PM7_Electronic_Energy_ev	-20001.4647
PM7_Dipole_Debye	10.92464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.868
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	252.29
PM7_COSMO_Volue_cubic_ang	282.86
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	11.868
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-7.8495
PM7_Electronigativity_ev	7.8495
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	7.666374300111982
OPENEYE_Name	(1~{R},9~{S})-4,5-dimethoxy-13-oxa-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene
SMILES	c1c2c(cc(c1OC)OC)C3C[NH2+]CC(C2)O3
Canonical_SMILES	COc1cc2[C@@H]3C[NH2+]C[C@@H](O3)Cc2cc1OC
InChI	1/C13H17NO3/c1-15-11-4-8-3-9-6-14-7-13(17-9)10(8)5-12(11)16-2/h4-5,9,13-14H,3,6-7H2,1-2H3/p+1/fC13H18NO3/h14H/q+1
InChI_3D	1S/C13H17NO3/c1-15-11-4-8-3-9-6-14-7-13(17-9)10(8)5-12(11)16-2/h4-5,9,13-14H,3,6-7H2,1-2H3/p+1/t9-,13-/m0/s1
AuxInfo	1/1/N:12,13,7,1,2,9,8,3,11,4,5,6,10,14,16,17,15/F:m/rA:35cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s4s8;s7s9;;;s8s9;s10s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:.514,.889,0;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;-1.5006,.865,0;.5176,-2.621,0;4.5856,.8785,0;3.5672,.8861,0;-1,-.0007,0;.0167,-1.7556,0;.2637,1.3218,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;3.9882,2.2561,0;4.5424,1.9334,0;3.0717,-.4907,0;3.0643,2.2728,0;-1.0678,1.1153,0;-1.9335,.6146,0;-1.7509,1.2978,0;.9504,-2.3706,0;.0849,-2.8715,0;.7681,-3.0538,0;4.9687,1.1998,0;4.9678,.5561,0;
Duplicates	CHEMBL5197571_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197571_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197571_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197571_s0_p7.sdf