CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48487 (14017)

Formula C₂₂H₁₇NO₂

MW 327.38

InChIKey DPEYNMHJQVRWIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 5.6061

PSA 31.35

MR 99.238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.34041

PM7_Total_Energy_ev -3706.51534

PM7_Electronic_Energy_ev -26986.27952

PM7_Dipole_Debye 2.65611

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 362.34

PM7_COSMO_Volue_cubic_ang 395.13

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 3.109966216216216

OPENEYE_Name 6-benzyloxy-2-phenoxy-quinoline

SMILES c1ccc(cc1)COc2ccc3c(c2)ccc(n3)Oc4ccccc4

Canonical_SMILES c1ccc(cc1)COc1ccc2c(c1)ccc(n2)Oc1ccccc1

InChI 1/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2

InChI_3D 1S/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,11,12,7,13,10,14,15,22,17,16,19,20,18,21,23,25,24/E:(3,4)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;;s5;d6;d10;d7;;s7s15;d8s9;s10d16;d11s12;s13d15;s14;s17;s18d21;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;/rC:-.8594,-4.5117,0;4.3695,4.5071,0;-1.7276,-4.0154,0;.0074,-4.0129,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-.8624,-2.5013,0;1.7414,1.0089,0;4.3588,2.4968,0;;3.4848,1.0014,0;-.8638,-1.5013,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8587,-5.0117,0;4.3722,5.0071,0;-2.1599,-4.2667,0;.4404,-4.2629,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-1.3638,-1.502,0;-.3638,-1.5005,0;

Duplicates ChEBI48487

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48487.sdf

Formula	C₂₂H₁₇NO₂
MW	327.38
InChIKey	DPEYNMHJQVRWIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	5.6061
PSA	31.35
MR	99.238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.34041
PM7_Total_Energy_ev	-3706.51534
PM7_Electronic_Energy_ev	-26986.27952
PM7_Dipole_Debye	2.65611
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	362.34
PM7_COSMO_Volue_cubic_ang	395.13
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	3.109966216216216
OPENEYE_Name	6-benzyloxy-2-phenoxy-quinoline
SMILES	c1ccc(cc1)COc2ccc3c(c2)ccc(n3)Oc4ccccc4
Canonical_SMILES	c1ccc(cc1)COc1ccc2c(c1)ccc(n2)Oc1ccccc1
InChI	1/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2
InChI_3D	1S/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,11,12,7,13,10,14,15,22,17,16,19,20,18,21,23,25,24/E:(3,4)(5,6)(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;;s5;d6;d10;d7;;s7s15;d8s9;s10d16;d11s12;s13d15;s14;s17;s18d21;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;/rC:-.8594,-4.5117,0;4.3695,4.5071,0;-1.7276,-4.0154,0;.0074,-4.0129,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-.8624,-2.5013,0;1.7414,1.0089,0;4.3588,2.4968,0;;3.4848,1.0014,0;-.8638,-1.5013,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8587,-5.0117,0;4.3722,5.0071,0;-2.1599,-4.2667,0;.4404,-4.2629,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-1.3638,-1.502,0;-.3638,-1.5005,0;
Duplicates	ChEBI48487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48487.sdf