CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109874_s0_p0 (10644)

Formula C₂₁H₂₁N₃O₂

MW 347.42

InChIKey KUAWVNHYIFOKLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.97818

PSA 69.38

MR 100.723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.28951

PM7_Total_Energy_ev -4010.10905

PM7_Electronic_Energy_ev -34008.63089

PM7_Dipole_Debye 4.62169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 337.77

PM7_COSMO_Volue_cubic_ang 440.64

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.1561287067032144

OPENEYE_Name 4-[(2~{S})-2-hydroxy-3-[methyl(2-quinolylmethyl)amino]propoxy]benzonitrile

SMILES C(#N)c1ccc(cc1)OCC(CN(C)Cc2ccc3ccccc3n2)O

Canonical_SMILES N#Cc1ccc(cc1)OC[C@H](CN(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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.7272,7.9787,0;;0,1.0089,0;7.8561,6.4833,0;6.9967,7.9905,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;7.8586,7.4834,0;1.7371,0,0;1.7414,1.0089,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;9.5959,8.4741,0;2.6125,1.5125,0;5.2222,1.9921,0;4.2328,3.9975,0;5.2435,5.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2882,6.2317,0;7.0001,8.4905,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;3.9805,3.5658,0;

Duplicates CHEMBL109874_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p0.sdf

Formula	C₂₁H₂₁N₃O₂
MW	347.42
InChIKey	KUAWVNHYIFOKLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.97818
PSA	69.38
MR	100.723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.28951
PM7_Total_Energy_ev	-4010.10905
PM7_Electronic_Energy_ev	-34008.63089
PM7_Dipole_Debye	4.62169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	337.77
PM7_COSMO_Volue_cubic_ang	440.64
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.1561287067032144
OPENEYE_Name	4-[(2~{S})-2-hydroxy-3-[methyl(2-quinolylmethyl)amino]propoxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)OCC(CN(C)Cc2ccc3ccccc3n2)O
Canonical_SMILES	N#Cc1ccc(cc1)OC[C@H](CN(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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.7272,7.9787,0;;0,1.0089,0;7.8561,6.4833,0;6.9967,7.9905,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;7.8586,7.4834,0;1.7371,0,0;1.7414,1.0089,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;9.5959,8.4741,0;2.6125,1.5125,0;5.2222,1.9921,0;4.2328,3.9975,0;5.2435,5.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2882,6.2317,0;7.0001,8.4905,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;3.9805,3.5658,0;
Duplicates	CHEMBL109874_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109874_s0_p0.sdf