CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102206_p7 (2368)

Formula C₂₀H₂₀NO₃

MW 322.38

InChIKey OFJAKVJOIVSYNQ-IKFBKSOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.1171

PSA 47.79

MR 98.1097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.16211

PM7_Total_Energy_ev -3791.24404

PM7_Electronic_Energy_ev -28733.56102

PM7_Dipole_Debye 14.41434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.604

PM7_LUMO_Energy_ev -4.366

PM7_COSMO_Area_square_ang 342.15

PM7_COSMO_Volue_cubic_ang 385.84

PM7_Electron_Affinity_ev 4.366

PM7_Ionization_Energy_ev 11.604

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -7.985

PM7_Electronigativity_ev 7.985

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 8.809094363083725

OPENEYE_Name diethyl-[(2-oxobenzofuro[3,2-g]chromen-3-yl)methyl]ammonium

SMILES c1ccc2c(c1)c3cc4c(cc3o2)oc(=O)c(c4)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1cc2cc3c(cc2oc1=O)oc1c3cccc1)CC

InChI 1/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3/p+1/fC20H20NO3/h21H/q+1

InChI_3D 1S/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,19,20,1,2,3,4,13,5,6,18,9,14,7,8,10,12,11,15,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5;d4s7;d6s8;s6d9;s9;d13;s14;;;s14;s16;s17;s18s19s20;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6102,-1.5042,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;-2.7311,-.2912,0;-.7157,-3.7464,0;-.8596,-1.5149,0;-2.2272,-1.155,0;-1.2195,-2.8826,0;-1.7234,-2.0188,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;2.6118,1.0047,0;.8772,-2.0086,0;-3.163,-.5431,0;-2.2992,-.0393,0;-2.983,.1407,0;-1.1476,-3.9983,0;-.2838,-3.4945,0;-.4638,-4.1783,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-2.6591,-1.4069,0;-1.7953,-.9031,0;-.7876,-2.6307,0;-1.6514,-3.1345,0;-2.1553,-2.2707,0;

Duplicates CHEMBL102206_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p7.sdf

Formula	C₂₀H₂₀NO₃
MW	322.38
InChIKey	OFJAKVJOIVSYNQ-IKFBKSOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.1171
PSA	47.79
MR	98.1097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.16211
PM7_Total_Energy_ev	-3791.24404
PM7_Electronic_Energy_ev	-28733.56102
PM7_Dipole_Debye	14.41434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.604
PM7_LUMO_Energy_ev	-4.366
PM7_COSMO_Area_square_ang	342.15
PM7_COSMO_Volue_cubic_ang	385.84
PM7_Electron_Affinity_ev	4.366
PM7_Ionization_Energy_ev	11.604
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-7.985
PM7_Electronigativity_ev	7.985
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	8.809094363083725
OPENEYE_Name	diethyl-[(2-oxobenzofuro[3,2-g]chromen-3-yl)methyl]ammonium
SMILES	c1ccc2c(c1)c3cc4c(cc3o2)oc(=O)c(c4)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1cc2cc3c(cc2oc1=O)oc1c3cccc1)CC
InChI	1/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3/p+1/fC20H20NO3/h21H/q+1
InChI_3D	1S/C20H19NO3/c1-3-21(4-2)12-14-9-13-10-16-15-7-5-6-8-17(15)23-19(16)11-18(13)24-20(14)22/h5-11H,3-4,12H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,19,20,1,2,3,4,13,5,6,18,9,14,7,8,10,12,11,15,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5;d4s7;d6s8;s6d9;s9;d13;s14;;;s14;s16;s17;s18s19s20;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6102,-1.5042,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;-2.7311,-.2912,0;-.7157,-3.7464,0;-.8596,-1.5149,0;-2.2272,-1.155,0;-1.2195,-2.8826,0;-1.7234,-2.0188,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;2.6118,1.0047,0;.8772,-2.0086,0;-3.163,-.5431,0;-2.2992,-.0393,0;-2.983,.1407,0;-1.1476,-3.9983,0;-.2838,-3.4945,0;-.4638,-4.1783,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-2.6591,-1.4069,0;-1.7953,-.9031,0;-.7876,-2.6307,0;-1.6514,-3.1345,0;-2.1553,-2.2707,0;
Duplicates	CHEMBL102206_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102206_p7.sdf