CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109874_s0_p7 (10645)

Formula C₂₁H₂₂N₃O₂

MW 348.42

InChIKey KUAWVNHYIFOKLJ-BGOBLDNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 1.56108

PSA 70.58

MR 101.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.32953

PM7_Total_Energy_ev -4017.22644

PM7_Electronic_Energy_ev -34567.53629

PM7_Dipole_Debye 14.36987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.016

PM7_LUMO_Energy_ev -4.355

PM7_COSMO_Area_square_ang 339.55

PM7_COSMO_Volue_cubic_ang 444.72

PM7_Electron_Affinity_ev 4.355

PM7_Ionization_Energy_ev 12.016

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -8.1855

PM7_Electronigativity_ev 8.1855

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 8.745909182874298

OPENEYE_Name (~{S})-[(2~{S})-3-(4-cyanophenoxy)-2-hydroxy-propyl]-methyl-(2-quinolylmethyl)ammonium

SMILES C(#N)c1ccc(cc1)OCC(C[NH+](C)Cc2ccc3ccccc3n2)O

Canonical_SMILES N#Cc1ccc(cc1)OC[C@H](C[N@H+](Cc1ccc2c(n1)cccc2)C)O

InChI 1/C21H21N3O2/c1-24(13-18-9-8-17-4-2-3-5-21(17)23-18)14-19(25)15-26-20-10-6-16(12-22)7-11-20/h2-11,19,25H,13-15H2,1H3/p+1/fC21H22N3O2/h24H/q+1

InChI_3D 1S/C21H21N3O2/c1-24(13-18-9-8-17-4-2-3-5-21(17)23-18)14-19(25)15-26-20-10-6-16(12-22)7-11-20/h2-11,19,25H,13-15H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:17,2,3,6,8,4,5,7,11,9,10,1,18,19,20,12,13,16,21,15,14,22,23,24,25,26/E:(6,7)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;;s3;d4;s5;d7;s1s4d5;d6s7;d8s13;s9d10;s11;;s16;;;s19s20;t1;s14d16;s17s18s19;s21;s15s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s24;/rC:12.1592,1.9499,0;;0,1.0089,0;10.4286,1.9567,0;11.3041,3.4546,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;11.2959,2.4546,0;1.7371,0,0;1.7414,1.0089,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;13.0226,1.4453,0;2.6125,1.5125,0;5.2222,1.9921,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;10.4267,1.4567,0;11.7388,3.7016,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;5.9642,3.8542,0;4.9745,2.4265,0;

Duplicates CHEMBL109874_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p7.sdf

Formula	C₂₁H₂₂N₃O₂
MW	348.42
InChIKey	KUAWVNHYIFOKLJ-BGOBLDNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	1.56108
PSA	70.58
MR	101.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.32953
PM7_Total_Energy_ev	-4017.22644
PM7_Electronic_Energy_ev	-34567.53629
PM7_Dipole_Debye	14.36987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.016
PM7_LUMO_Energy_ev	-4.355
PM7_COSMO_Area_square_ang	339.55
PM7_COSMO_Volue_cubic_ang	444.72
PM7_Electron_Affinity_ev	4.355
PM7_Ionization_Energy_ev	12.016
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-8.1855
PM7_Electronigativity_ev	8.1855
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	8.745909182874298
OPENEYE_Name	(~{S})-[(2~{S})-3-(4-cyanophenoxy)-2-hydroxy-propyl]-methyl-(2-quinolylmethyl)ammonium
SMILES	C(#N)c1ccc(cc1)OCC(C[NH+](C)Cc2ccc3ccccc3n2)O
Canonical_SMILES	N#Cc1ccc(cc1)OC[C@H](C[N@H+](Cc1ccc2c(n1)cccc2)C)O
InChI	1/C21H21N3O2/c1-24(13-18-9-8-17-4-2-3-5-21(17)23-18)14-19(25)15-26-20-10-6-16(12-22)7-11-20/h2-11,19,25H,13-15H2,1H3/p+1/fC21H22N3O2/h24H/q+1
InChI_3D	1S/C21H21N3O2/c1-24(13-18-9-8-17-4-2-3-5-21(17)23-18)14-19(25)15-26-20-10-6-16(12-22)7-11-20/h2-11,19,25H,13-15H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:17,2,3,6,8,4,5,7,11,9,10,1,18,19,20,12,13,16,21,15,14,22,23,24,25,26/E:(6,7)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;;s3;d4;s5;d7;s1s4d5;d6s7;d8s13;s9d10;s11;;s16;;;s19s20;t1;s14d16;s17s18s19;s21;s15s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s24;/rC:12.1592,1.9499,0;;0,1.0089,0;10.4286,1.9567,0;11.3041,3.4546,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;11.2959,2.4546,0;1.7371,0,0;1.7414,1.0089,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;13.0226,1.4453,0;2.6125,1.5125,0;5.2222,1.9921,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;10.4267,1.4567,0;11.7388,3.7016,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;5.9642,3.8542,0;4.9745,2.4265,0;
Duplicates	CHEMBL109874_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p7.sdf