CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111790_p0 (12882)

Formula C₂₄H₂₉N₃O

MW 375.51

InChIKey XUXAULMFAAVOKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.1621

PSA 32.51

MR 118.979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.95383

PM7_Total_Energy_ev -4190.89493

PM7_Electronic_Energy_ev -36933.97647

PM7_Dipole_Debye 5.40642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 416.77

PM7_COSMO_Volue_cubic_ang 486.56

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.201229067205288

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

SMILES c1ccc(cc1)c2cc(on2)N(Cc3ccccc3)CCCN4CCCCC4

Canonical_SMILES C1CCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccccc1

InChI 1/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2

InChI_3D 1S/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2

AuxInfo 1/0/N:2,1,16,5,6,3,4,17,18,22,9,10,7,8,19,20,23,24,11,21,13,12,14,15,25,26,27,28/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11s12;d11;;s16;s16;s17;s18;s13;;s22;s22;d14;s19s20s23;s15s21s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-3.167,10.4659,0;3.4731,8.0156,0;-2.1724,10.3627,0;-3.7585,9.6595,0;3.476,7.0156,0;2.6085,8.5181,0;-1.765,9.4437,0;-3.3511,8.7406,0;2.6055,6.513,0;1.738,8.0155,0;-.9675,7.5052,0;-2.3523,8.628,0;1.732,7.0104,0;-1.9471,7.7138,0;-.866,6.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.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;-3.3697,10.923,0;3.9061,8.2656,0;-1.8784,10.7671,0;-4.2556,9.7133,0;3.9094,6.7662,0;2.6092,9.0181,0;-1.2677,9.3921,0;-3.6469,8.3374,0;2.607,6.013,0;1.3057,8.2668,0;-.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;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 CHEMBL111790_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p0.sdf

Formula	C₂₄H₂₉N₃O
MW	375.51
InChIKey	XUXAULMFAAVOKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.1621
PSA	32.51
MR	118.979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.95383
PM7_Total_Energy_ev	-4190.89493
PM7_Electronic_Energy_ev	-36933.97647
PM7_Dipole_Debye	5.40642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	416.77
PM7_COSMO_Volue_cubic_ang	486.56
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.201229067205288
OPENEYE_Name	~{N}-benzyl-3-phenyl-~{N}-[3-(1-piperidyl)propyl]isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3ccccc3)CCCN4CCCCC4
Canonical_SMILES	C1CCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccccc1
InChI	1/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2
InChI_3D	1S/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2
AuxInfo	1/0/N:2,1,16,5,6,3,4,17,18,22,9,10,7,8,19,20,23,24,11,21,13,12,14,15,25,26,27,28/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11s12;d11;;s16;s16;s17;s18;s13;;s22;s22;d14;s19s20s23;s15s21s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-3.167,10.4659,0;3.4731,8.0156,0;-2.1724,10.3627,0;-3.7585,9.6595,0;3.476,7.0156,0;2.6085,8.5181,0;-1.765,9.4437,0;-3.3511,8.7406,0;2.6055,6.513,0;1.738,8.0155,0;-.9675,7.5052,0;-2.3523,8.628,0;1.732,7.0104,0;-1.9471,7.7138,0;-.866,6.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.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;-3.3697,10.923,0;3.9061,8.2656,0;-1.8784,10.7671,0;-4.2556,9.7133,0;3.9094,6.7662,0;2.6092,9.0181,0;-1.2677,9.3921,0;-3.6469,8.3374,0;2.607,6.013,0;1.3057,8.2668,0;-.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;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	CHEMBL111790_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p0.sdf