CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195320 (2538021)

Formula C₂₄H₂₆N₂O₃

MW 390.48

InChIKey NYXYWHIFUZOIMB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 5.1068

PSA 71.45

MR 114.248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.06734

PM7_Total_Energy_ev -4556.99106

PM7_Electronic_Energy_ev -39245.92328

PM7_Dipole_Debye 4.50176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 407

PM7_COSMO_Volue_cubic_ang 485.02

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.1923176567656766

OPENEYE_Name ~{N}-[(4-benzyloxy-8-hydroxy-7-quinolyl)methyl]cyclohexanecarboxamide

SMILES c1ccc(cc1)COc2ccnc3c2ccc(c3O)CNC(=O)C4CCCCC4

Canonical_SMILES O=C(C1CCCCC1)NCc1ccc2c(c1O)nccc2OCc1ccccc1

InChI 1/C24H26N2O3/c27-23-19(15-26-24(28)18-9-5-2-6-10-18)11-12-20-21(13-14-25-22(20)23)29-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,18,27H,2,5-6,9-10,15-16H2,(H,26,28)/f/h26H

InChI_3D 1S/C24H26N2O3/c27-23-19(15-26-24(28)18-9-5-2-6-10-18)11-12-20-21(13-14-25-22(20)23)29-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,18,27H,2,5-6,9-10,15-16H2,(H,26,28)

AuxInfo 1/1/N:1,17,2,3,18,19,5,6,20,21,7,4,8,9,23,24,11,22,12,10,14,13,15,16,25,26,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;d5s6;s7;s10;s8d10;d12s13;;;s17;s17;s18;s19;s16s20s21;s12;s11;s9d13;s16s23;d16;s15;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s26;s28;/rC:6.0602,-3.5298,0;5.1928,-4.0275,0;6.0687,-2.5298,0;.8707,-.4993,0;4.3251,-3.5201,0;5.201,-2.0224,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;4.3248,-2.5149,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;-2.5995,1.5012,0;-6.0958,2.0129,0;-5.4514,1.2481,0;-5.7611,2.9552,0;-4.4624,1.4275,0;-4.7721,3.1347,0;-4.1177,2.3717,0;-.8675,1.5063,0;3.4615,-2.0101,0;2.6125,1.5125,0;-1.735,2.0038,0;-2.5966,.5012,0;.8707,2.5185,0;2.5983,-1.5053,0;6.4918,-3.7822,0;5.1907,-4.5275,0;6.5034,-2.2829,0;.8712,-.9993,0;3.8914,-3.7689,0;5.2052,-1.5224,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-6.5303,2.2603,0;-6.4157,1.6286,0;-5.8837,.9968,0;-5.2786,.7789,0;-5.7641,3.4552,0;-6.2541,3.0387,0;-4.4609,.9275,0;-3.9699,1.3412,0;-4.3413,3.3885,0;-4.9463,3.6033,0;-3.7989,2.7569,0;-1.1162,1.0726,0;-.6188,1.9401,0;3.2091,-2.4417,0;3.714,-1.5785,0;-1.7365,2.5038,0;.4377,2.7685,0;

Duplicates CHEMBL5195320

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195320.sdf

Formula	C₂₄H₂₆N₂O₃
MW	390.48
InChIKey	NYXYWHIFUZOIMB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	5.1068
PSA	71.45
MR	114.248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.06734
PM7_Total_Energy_ev	-4556.99106
PM7_Electronic_Energy_ev	-39245.92328
PM7_Dipole_Debye	4.50176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	407
PM7_COSMO_Volue_cubic_ang	485.02
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.1923176567656766
OPENEYE_Name	~{N}-[(4-benzyloxy-8-hydroxy-7-quinolyl)methyl]cyclohexanecarboxamide
SMILES	c1ccc(cc1)COc2ccnc3c2ccc(c3O)CNC(=O)C4CCCCC4
Canonical_SMILES	O=C(C1CCCCC1)NCc1ccc2c(c1O)nccc2OCc1ccccc1
InChI	1/C24H26N2O3/c27-23-19(15-26-24(28)18-9-5-2-6-10-18)11-12-20-21(13-14-25-22(20)23)29-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,18,27H,2,5-6,9-10,15-16H2,(H,26,28)/f/h26H
InChI_3D	1S/C24H26N2O3/c27-23-19(15-26-24(28)18-9-5-2-6-10-18)11-12-20-21(13-14-25-22(20)23)29-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,18,27H,2,5-6,9-10,15-16H2,(H,26,28)
AuxInfo	1/1/N:1,17,2,3,18,19,5,6,20,21,7,4,8,9,23,24,11,22,12,10,14,13,15,16,25,26,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;d5s6;s7;s10;s8d10;d12s13;;;s17;s17;s18;s19;s16s20s21;s12;s11;s9d13;s16s23;d16;s15;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s26;s28;/rC:6.0602,-3.5298,0;5.1928,-4.0275,0;6.0687,-2.5298,0;.8707,-.4993,0;4.3251,-3.5201,0;5.201,-2.0224,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;4.3248,-2.5149,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;-2.5995,1.5012,0;-6.0958,2.0129,0;-5.4514,1.2481,0;-5.7611,2.9552,0;-4.4624,1.4275,0;-4.7721,3.1347,0;-4.1177,2.3717,0;-.8675,1.5063,0;3.4615,-2.0101,0;2.6125,1.5125,0;-1.735,2.0038,0;-2.5966,.5012,0;.8707,2.5185,0;2.5983,-1.5053,0;6.4918,-3.7822,0;5.1907,-4.5275,0;6.5034,-2.2829,0;.8712,-.9993,0;3.8914,-3.7689,0;5.2052,-1.5224,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-6.5303,2.2603,0;-6.4157,1.6286,0;-5.8837,.9968,0;-5.2786,.7789,0;-5.7641,3.4552,0;-6.2541,3.0387,0;-4.4609,.9275,0;-3.9699,1.3412,0;-4.3413,3.3885,0;-4.9463,3.6033,0;-3.7989,2.7569,0;-1.1162,1.0726,0;-.6188,1.9401,0;3.2091,-2.4417,0;3.714,-1.5785,0;-1.7365,2.5038,0;.4377,2.7685,0;
Duplicates	CHEMBL5195320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195320.sdf