CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109216_p7 (9894)

Formula C₁₆H₁₈NO₂

MW 256.32

InChIKey KXWQFRGSVGBDNK-KRQXWLMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.1437

PSA 37.81

MR 80.0135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.0073

PM7_Total_Energy_ev -2977.01535

PM7_Electronic_Energy_ev -20743.24185

PM7_Dipole_Debye 13.31409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.686

PM7_LUMO_Energy_ev -4.369

PM7_COSMO_Area_square_ang 283.64

PM7_COSMO_Volue_cubic_ang 308.61

PM7_Electron_Affinity_ev 4.369

PM7_Ionization_Energy_ev 11.686

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -8.0275

PM7_Electronigativity_ev 8.0275

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 8.806991424080907

OPENEYE_Name [2-(1-azoniabicyclo[2.2.2]oct-2-en-3-yl)benzofuran-5-yl]methanol

SMILES c1cc2c(cc1CO)cc(o2)C3=C[NH+]4CCC3CC4

Canonical_SMILES OCc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2

InChI 1/C16H17NO2/c18-10-11-1-2-15-13(7-11)8-16(19-15)14-9-17-5-3-12(14)4-6-17/h1-2,7-9,12,18H,3-6,10H2/p+1/fC16H18NO2/h17H/q+1

InChI_3D 1S/C16H17NO2/c18-10-11-1-2-15-13(7-11)8-16(19-15)14-9-17-5-3-12(14)4-6-17/h1-2,7-9,12,18H,3-6,10H2/p+1

AuxInfo 1/1/N:1,2,11,12,13,14,3,4,9,16,6,15,5,10,7,8,17,19,18/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s6;s9s13s14;s7s8;s16;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s19;s17;/rC:4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;4.7774,-1.6699,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;5.7734,-1.5807,0;-.7521,2.1473,0;1.7794,-1.7268,0;6.7694,-1.4915,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;5.7288,-1.0827,0;5.818,-2.0787,0;6.9797,-1.0379,0;-.7521,2.6473,0;

Duplicates CHEMBL109216_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109216_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109216_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109216_p7.sdf

Formula	C₁₆H₁₈NO₂
MW	256.32
InChIKey	KXWQFRGSVGBDNK-KRQXWLMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.1437
PSA	37.81
MR	80.0135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.0073
PM7_Total_Energy_ev	-2977.01535
PM7_Electronic_Energy_ev	-20743.24185
PM7_Dipole_Debye	13.31409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.686
PM7_LUMO_Energy_ev	-4.369
PM7_COSMO_Area_square_ang	283.64
PM7_COSMO_Volue_cubic_ang	308.61
PM7_Electron_Affinity_ev	4.369
PM7_Ionization_Energy_ev	11.686
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-8.0275
PM7_Electronigativity_ev	8.0275
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	8.806991424080907
OPENEYE_Name	[2-(1-azoniabicyclo[2.2.2]oct-2-en-3-yl)benzofuran-5-yl]methanol
SMILES	c1cc2c(cc1CO)cc(o2)C3=C[NH+]4CCC3CC4
Canonical_SMILES	OCc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2
InChI	1/C16H17NO2/c18-10-11-1-2-15-13(7-11)8-16(19-15)14-9-17-5-3-12(14)4-6-17/h1-2,7-9,12,18H,3-6,10H2/p+1/fC16H18NO2/h17H/q+1
InChI_3D	1S/C16H17NO2/c18-10-11-1-2-15-13(7-11)8-16(19-15)14-9-17-5-3-12(14)4-6-17/h1-2,7-9,12,18H,3-6,10H2/p+1
AuxInfo	1/1/N:1,2,11,12,13,14,3,4,9,16,6,15,5,10,7,8,17,19,18/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s6;s9s13s14;s7s8;s16;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s19;s17;/rC:4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;4.7774,-1.6699,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;5.7734,-1.5807,0;-.7521,2.1473,0;1.7794,-1.7268,0;6.7694,-1.4915,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;5.7288,-1.0827,0;5.818,-2.0787,0;6.9797,-1.0379,0;-.7521,2.6473,0;
Duplicates	CHEMBL109216_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109216_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109216_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109216_p7.sdf