CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194542 (2537153)

Formula C₁₇H₂₅N₃O₃

MW 319.4

InChIKey PDDVDADVCXVVNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.1599

PSA 60.19

MR 95.7304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.88948

PM7_Total_Energy_ev -3869.18911

PM7_Electronic_Energy_ev -30630.06768

PM7_Dipole_Debye 2.1629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.292

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 336.22

PM7_COSMO_Volue_cubic_ang 386.62

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 7.292

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -3.4475

PM7_Electronigativity_ev 3.4475

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 1.5457479841331772

OPENEYE_Name 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-morpholino-aniline

SMILES c1cc(c(cc1N2CCOCC2)N3CCC4(CC3)OCCO4)N

Canonical_SMILES Nc1ccc(cc1N1CCC2(CC1)OCCO2)N1CCOCC1

InChI 1/C17H25N3O3/c18-15-2-1-14(19-7-9-21-10-8-19)13-16(15)20-5-3-17(4-6-20)22-11-12-23-17/h1-2,13H,3-12,18H2

InChI_3D 1S/C17H25N3O3/c18-15-2-1-14(19-7-9-21-10-8-19)13-16(15)20-5-3-17(4-6-20)22-11-12-23-17/h1-2,13H,3-12,18H2

AuxInfo 1/0/N:1,2,7,8,9,10,11,12,13,14,15,16,3,4,6,5,17,20,18,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(22,23)/rA:48nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;;;s11;s12;;s15;s7s8;s4s11s12;s5s9s10;s6;s13s14;s15s17;s16s17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s20;/rC:-3.7551,.0037,0;-3.2539,-.8676,0;-2.2512,.8689,0;-3.2513,.8675,0;-1.75,-.0024,0;-2.2488,-.8751,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;-3.2461,2.5981,0;-4.75,1.733,0;-3.7473,3.4694,0;-5.2512,2.6043,0;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;-3.7499,1.7343,0;;-1.7501,-1.7419,0;-4.7524,3.4769,0;2.617,-.8182,0;2.6088,.8144,0;-4.2551,.0052,0;-3.5058,-1.2995,0;-2.0012,1.3019,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-2.8642,2.2754,0;-2.8622,2.9186,0;-5.2199,1.5622,0;-4.6629,1.2406,0;-3.2769,3.6388,0;-3.8314,3.9623,0;-5.635,2.9248,0;-5.6341,2.2827,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;-2.0008,-2.1745,0;-1.2501,-1.7427,0;

Duplicates CHEMBL5194542

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194542.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194542.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194542.sdf

Formula	C₁₇H₂₅N₃O₃
MW	319.4
InChIKey	PDDVDADVCXVVNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.1599
PSA	60.19
MR	95.7304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.88948
PM7_Total_Energy_ev	-3869.18911
PM7_Electronic_Energy_ev	-30630.06768
PM7_Dipole_Debye	2.1629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.292
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	336.22
PM7_COSMO_Volue_cubic_ang	386.62
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	7.292
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-3.4475
PM7_Electronigativity_ev	3.4475
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	1.5457479841331772
OPENEYE_Name	2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-morpholino-aniline
SMILES	c1cc(c(cc1N2CCOCC2)N3CCC4(CC3)OCCO4)N
Canonical_SMILES	Nc1ccc(cc1N1CCC2(CC1)OCCO2)N1CCOCC1
InChI	1/C17H25N3O3/c18-15-2-1-14(19-7-9-21-10-8-19)13-16(15)20-5-3-17(4-6-20)22-11-12-23-17/h1-2,13H,3-12,18H2
InChI_3D	1S/C17H25N3O3/c18-15-2-1-14(19-7-9-21-10-8-19)13-16(15)20-5-3-17(4-6-20)22-11-12-23-17/h1-2,13H,3-12,18H2
AuxInfo	1/0/N:1,2,7,8,9,10,11,12,13,14,15,16,3,4,6,5,17,20,18,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(22,23)/rA:48nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;;;s11;s12;;s15;s7s8;s4s11s12;s5s9s10;s6;s13s14;s15s17;s16s17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s20;/rC:-3.7551,.0037,0;-3.2539,-.8676,0;-2.2512,.8689,0;-3.2513,.8675,0;-1.75,-.0024,0;-2.2488,-.8751,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;-3.2461,2.5981,0;-4.75,1.733,0;-3.7473,3.4694,0;-5.2512,2.6043,0;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;-3.7499,1.7343,0;;-1.7501,-1.7419,0;-4.7524,3.4769,0;2.617,-.8182,0;2.6088,.8144,0;-4.2551,.0052,0;-3.5058,-1.2995,0;-2.0012,1.3019,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-2.8642,2.2754,0;-2.8622,2.9186,0;-5.2199,1.5622,0;-4.6629,1.2406,0;-3.2769,3.6388,0;-3.8314,3.9623,0;-5.635,2.9248,0;-5.6341,2.2827,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;-2.0008,-2.1745,0;-1.2501,-1.7427,0;
Duplicates	CHEMBL5194542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194542.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194542.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194542.sdf