CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183769 (98556)

Formula C₂₅H₂₈N₂O₂

MW 388.51

InChIKey XOVOCFMIXGNGLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.5963

PSA 42.43

MR 118.823

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.3473

PM7_Total_Energy_ev -4411.28163

PM7_Electronic_Energy_ev -39517.91203

PM7_Dipole_Debye 4.75957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 412.43

PM7_COSMO_Volue_cubic_ang 485.84

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.8195071502860114

OPENEYE_Name ~{N}-cyclohexyl-2-[(5,8-dimethyl-4-quinolyl)oxy]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)N(C(=O)COc2ccnc3c2c(ccc3C)C)C4CCCCC4

Canonical_SMILES O=C(N(c1ccccc1)C1CCCCC1)COc1ccnc2c1c(C)ccc2C

InChI 1/C25H28N2O2/c1-18-13-14-19(2)25-24(18)22(15-16-26-25)29-17-23(28)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21H,4,7-8,11-12,17H2,1-2H3

InChI_3D 1S/C25H28N2O2/c1-18-13-14-19(2)25-24(18)22(15-16-26-25)29-17-23(28)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21H,4,7-8,11-12,17H2,1-2H3

AuxInfo 1/0/N:23,24,1,17,2,3,18,19,6,7,20,21,4,5,8,9,25,11,12,14,22,15,16,10,13,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s8;;s4d10;s5;s10d12;d6s7;d8s10;;;s17;s17;s18;s19;s20s21;s11;s12;s16;d9s13;s14s16s22;d16;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:1.0522,-5.3769,0;1.9139,-5.8843,0;1.0548,-4.3769,0;;0,1.0089,0;2.7873,-5.3865,0;1.9282,-3.8792,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;.8707,1.5185,0;1.7414,1.0089,0;2.7988,-4.3814,0;2.6039,-.5053,0;4.3248,-2.5149,0;7.8109,-4.0564,0;7.1731,-3.2862,0;7.4682,-4.9959,0;6.1826,-3.4571,0;6.4777,-5.1668,0;5.8298,-4.3983,0;.8718,-1.4993,0;.8707,2.5185,0;3.4615,-2.0101,0;2.6125,1.5125,0;4.3192,-3.5149,0;5.1936,-2.0198,0;2.5983,-1.5053,0;.6178,-5.6245,0;1.9104,-6.3843,0;.6229,-4.1251,0;-.4326,-.2506,0;-.4338,1.2576,0;3.2181,-5.6402,0;1.9295,-3.3792,0;3.9121,-.2597,0;3.9191,1.2491,0;8.2433,-4.3075,0;8.1341,-3.6748,0;7.6075,-3.0386,0;7.0043,-2.8155,0;7.4669,-5.4959,0;7.9605,-5.0835,0;6.1854,-2.9571,0;5.6908,-3.3666,0;6.0448,-5.417,0;6.6479,-5.637,0;5.5078,-4.7808,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;3.2091,-2.4417,0;3.714,-1.5785,0;

Duplicates ChEBI183769

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183769.sdf

Formula	C₂₅H₂₈N₂O₂
MW	388.51
InChIKey	XOVOCFMIXGNGLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.5963
PSA	42.43
MR	118.823
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.3473
PM7_Total_Energy_ev	-4411.28163
PM7_Electronic_Energy_ev	-39517.91203
PM7_Dipole_Debye	4.75957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	412.43
PM7_COSMO_Volue_cubic_ang	485.84
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.8195071502860114
OPENEYE_Name	~{N}-cyclohexyl-2-[(5,8-dimethyl-4-quinolyl)oxy]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)COc2ccnc3c2c(ccc3C)C)C4CCCCC4
Canonical_SMILES	O=C(N(c1ccccc1)C1CCCCC1)COc1ccnc2c1c(C)ccc2C
InChI	1/C25H28N2O2/c1-18-13-14-19(2)25-24(18)22(15-16-26-25)29-17-23(28)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21H,4,7-8,11-12,17H2,1-2H3
InChI_3D	1S/C25H28N2O2/c1-18-13-14-19(2)25-24(18)22(15-16-26-25)29-17-23(28)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21H,4,7-8,11-12,17H2,1-2H3
AuxInfo	1/0/N:23,24,1,17,2,3,18,19,6,7,20,21,4,5,8,9,25,11,12,14,22,15,16,10,13,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s8;;s4d10;s5;s10d12;d6s7;d8s10;;;s17;s17;s18;s19;s20s21;s11;s12;s16;d9s13;s14s16s22;d16;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:1.0522,-5.3769,0;1.9139,-5.8843,0;1.0548,-4.3769,0;;0,1.0089,0;2.7873,-5.3865,0;1.9282,-3.8792,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;.8707,1.5185,0;1.7414,1.0089,0;2.7988,-4.3814,0;2.6039,-.5053,0;4.3248,-2.5149,0;7.8109,-4.0564,0;7.1731,-3.2862,0;7.4682,-4.9959,0;6.1826,-3.4571,0;6.4777,-5.1668,0;5.8298,-4.3983,0;.8718,-1.4993,0;.8707,2.5185,0;3.4615,-2.0101,0;2.6125,1.5125,0;4.3192,-3.5149,0;5.1936,-2.0198,0;2.5983,-1.5053,0;.6178,-5.6245,0;1.9104,-6.3843,0;.6229,-4.1251,0;-.4326,-.2506,0;-.4338,1.2576,0;3.2181,-5.6402,0;1.9295,-3.3792,0;3.9121,-.2597,0;3.9191,1.2491,0;8.2433,-4.3075,0;8.1341,-3.6748,0;7.6075,-3.0386,0;7.0043,-2.8155,0;7.4669,-5.4959,0;7.9605,-5.0835,0;6.1854,-2.9571,0;5.6908,-3.3666,0;6.0448,-5.417,0;6.6479,-5.637,0;5.5078,-4.7808,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;3.2091,-2.4417,0;3.714,-1.5785,0;
Duplicates	ChEBI183769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183769.sdf