CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186940 (2528823)

Formula C₁₄H₂₁N₃O

MW 247.34

InChIKey CQVIRZRGHKMRKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.4168

PSA 41.73

MR 81.2154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.82062

PM7_Total_Energy_ev -2856.08988

PM7_Electronic_Energy_ev -20606.45949

PM7_Dipole_Debye 1.96349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.236

PM7_LUMO_Energy_ev 0.455

PM7_COSMO_Area_square_ang 282.51

PM7_COSMO_Volue_cubic_ang 313.7

PM7_Electron_Affinity_ev -0.455

PM7_Ionization_Energy_ev 7.236

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -3.3905

PM7_Electronigativity_ev 3.3905

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 1.4946678260304251

OPENEYE_Name 4-morpholino-2-pyrrolidin-1-yl-aniline

SMILES c1cc(c(cc1N2CCOCC2)N3CCCC3)N

Canonical_SMILES Nc1ccc(cc1N1CCCC1)N1CCOCC1

InChI 1/C14H21N3O/c15-13-4-3-12(16-7-9-18-10-8-16)11-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10,15H2

InChI_3D 1S/C14H21N3O/c15-13-4-3-12(16-7-9-18-10-8-16)11-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10,15H2

AuxInfo 1/0/N:7,8,1,2,9,10,11,12,13,14,3,4,6,5,17,15,16,18/E:(1,2)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;;;s11;s12;s4s11s12;s5s9s10;s6;s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;/rC:0,-1.995,0;0,-3.0002,0;1.735,-1.995,0;.8675,-1.4975,0;1.735,-3.0002,0;.8675,-3.5079,0;4.8409,-4.2012,0;4.3441,-5.0708,0;4.1666,-3.4629,0;3.363,-4.8693,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;3.2531,-3.8707,0;.8675,-4.5079,0;.8675,1.5129,0;-.4326,-1.7444,0;-.4337,-3.2489,0;2.1677,-1.7444,0;5.247,-4.4929,0;5.1732,-3.8276,0;4.1925,-5.5472,0;4.8019,-5.2717,0;4.5696,-3.1669,0;3.9153,-3.0306,0;2.863,-4.8721,0;3.3138,-5.3669,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-4.7579,0;1.3005,-4.7579,0;

Duplicates CHEMBL5186940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186940.sdf

Formula	C₁₄H₂₁N₃O
MW	247.34
InChIKey	CQVIRZRGHKMRKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.4168
PSA	41.73
MR	81.2154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.82062
PM7_Total_Energy_ev	-2856.08988
PM7_Electronic_Energy_ev	-20606.45949
PM7_Dipole_Debye	1.96349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.236
PM7_LUMO_Energy_ev	0.455
PM7_COSMO_Area_square_ang	282.51
PM7_COSMO_Volue_cubic_ang	313.7
PM7_Electron_Affinity_ev	-0.455
PM7_Ionization_Energy_ev	7.236
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-3.3905
PM7_Electronigativity_ev	3.3905
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	1.4946678260304251
OPENEYE_Name	4-morpholino-2-pyrrolidin-1-yl-aniline
SMILES	c1cc(c(cc1N2CCOCC2)N3CCCC3)N
Canonical_SMILES	Nc1ccc(cc1N1CCCC1)N1CCOCC1
InChI	1/C14H21N3O/c15-13-4-3-12(16-7-9-18-10-8-16)11-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10,15H2
InChI_3D	1S/C14H21N3O/c15-13-4-3-12(16-7-9-18-10-8-16)11-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10,15H2
AuxInfo	1/0/N:7,8,1,2,9,10,11,12,13,14,3,4,6,5,17,15,16,18/E:(1,2)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;;;s11;s12;s4s11s12;s5s9s10;s6;s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;/rC:0,-1.995,0;0,-3.0002,0;1.735,-1.995,0;.8675,-1.4975,0;1.735,-3.0002,0;.8675,-3.5079,0;4.8409,-4.2012,0;4.3441,-5.0708,0;4.1666,-3.4629,0;3.363,-4.8693,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;3.2531,-3.8707,0;.8675,-4.5079,0;.8675,1.5129,0;-.4326,-1.7444,0;-.4337,-3.2489,0;2.1677,-1.7444,0;5.247,-4.4929,0;5.1732,-3.8276,0;4.1925,-5.5472,0;4.8019,-5.2717,0;4.5696,-3.1669,0;3.9153,-3.0306,0;2.863,-4.8721,0;3.3138,-5.3669,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-4.7579,0;1.3005,-4.7579,0;
Duplicates	CHEMBL5186940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186940.sdf