CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107971_p0 (8529)

Formula C₂₅H₂₉N₃O₃

MW 419.52

InChIKey NBYAEDFZTJFASW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.8908

PSA 50.97

MR 125.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.46879

PM7_Total_Energy_ev -4903.47281

PM7_Electronic_Energy_ev -43502.68881

PM7_Dipole_Debye 5.46321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 443.78

PM7_COSMO_Volue_cubic_ang 517.15

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.2674654696132595

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-~{N}-[3-(1-piperidyl)propyl]isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCC5

Canonical_SMILES C1CCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2

InChI 1/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2

InChI_3D 1S/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2

AuxInfo 1/0/N:1,16,2,3,17,18,23,4,5,6,7,19,20,24,25,8,9,22,21,11,10,14,12,13,15,26,27,28,30,31,29/E:(3,4)(5,6)(8,9)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;s9s10;d9;;s16;s16;s17;s18;;s11;;s23;s23;d14;s19s20s24;s15s22s25;s15s26;s12s21;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.167,10.4659,0;-2.1724,10.3627,0;-3.7585,9.6595,0;-1.765,9.4437,0;-3.3511,8.7406,0;1.7335,8.0162,0;2.6022,8.5229,0;2.5994,6.5113,0;-.9675,7.5052,0;-2.3523,8.628,0;1.732,7.0104,0;3.4695,8.0138,0;3.468,7.0067,0;-1.9471,7.7138,0;-.866,6.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0186,7.508,0;.866,6.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;-2.4503,6.8478,0;0,2.0104,0;0,6.0104,0;-1.7787,6.1007,0;4.4277,8.3234,0;4.4254,6.694,0;-3.3697,10.923,0;-1.8784,10.7671,0;-4.2556,9.7133,0;-1.2677,9.3921,0;-3.6469,8.3374,0;1.3001,8.2655,0;2.6029,9.0229,0;2.5984,6.0113,0;-.5954,7.8391,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.3906,7.8421,0;5.3897,7.1729,0;1.116,6.0774,0;.616,6.9434,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL107971_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p0.sdf

Formula	C₂₅H₂₉N₃O₃
MW	419.52
InChIKey	NBYAEDFZTJFASW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.8908
PSA	50.97
MR	125.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.46879
PM7_Total_Energy_ev	-4903.47281
PM7_Electronic_Energy_ev	-43502.68881
PM7_Dipole_Debye	5.46321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	443.78
PM7_COSMO_Volue_cubic_ang	517.15
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.2674654696132595
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-~{N}-[3-(1-piperidyl)propyl]isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCC5
Canonical_SMILES	C1CCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2
InChI	1/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2
InChI_3D	1S/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2
AuxInfo	1/0/N:1,16,2,3,17,18,23,4,5,6,7,19,20,24,25,8,9,22,21,11,10,14,12,13,15,26,27,28,30,31,29/E:(3,4)(5,6)(8,9)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;s9s10;d9;;s16;s16;s17;s18;;s11;;s23;s23;d14;s19s20s24;s15s22s25;s15s26;s12s21;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.167,10.4659,0;-2.1724,10.3627,0;-3.7585,9.6595,0;-1.765,9.4437,0;-3.3511,8.7406,0;1.7335,8.0162,0;2.6022,8.5229,0;2.5994,6.5113,0;-.9675,7.5052,0;-2.3523,8.628,0;1.732,7.0104,0;3.4695,8.0138,0;3.468,7.0067,0;-1.9471,7.7138,0;-.866,6.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0186,7.508,0;.866,6.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;-2.4503,6.8478,0;0,2.0104,0;0,6.0104,0;-1.7787,6.1007,0;4.4277,8.3234,0;4.4254,6.694,0;-3.3697,10.923,0;-1.8784,10.7671,0;-4.2556,9.7133,0;-1.2677,9.3921,0;-3.6469,8.3374,0;1.3001,8.2655,0;2.6029,9.0229,0;2.5984,6.0113,0;-.5954,7.8391,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.3906,7.8421,0;5.3897,7.1729,0;1.116,6.0774,0;.616,6.9434,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL107971_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p0.sdf