CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110996_p0 (11911)

Formula C₂₈H₃₁N₃O

MW 425.57

InChIKey MMUIAZULWQQRKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

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 6.76

logP 6.3153

PSA 32.51

MR 136.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.84169

PM7_Total_Energy_ev -4709.04691

PM7_Electronic_Energy_ev -43873.13674

PM7_Dipole_Debye 5.25832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 464.74

PM7_COSMO_Volue_cubic_ang 544.93

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.762901939941536

OPENEYE_Name ~{N}-(2-naphthylmethyl)-3-phenyl-~{N}-[3-(1-piperidyl)propyl]isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3ccc4ccccc4c3)CCCN5CCCCC5

Canonical_SMILES C1CCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccc2c(c1)cccc2

InChI 1/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2

InChI_3D 1S/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2

AuxInfo 1/0/N:1,20,4,5,2,3,21,22,26,6,9,10,7,11,8,23,24,27,28,12,13,25,17,14,16,15,18,19,29,30,31,32/E:(3,4)(7,8)(11,12)(16,17)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d6s8;d7s12s14;d9s10;s11d12;s13s16;d13;;s20;s20;s21;s22;s17;;s26;s26;d18;s23s24s27;s19s25s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-3.167,10.4659,0;5.2058,8.0174,0;5.2055,7.0117,0;-2.1724,10.3627,0;-3.7585,9.6595,0;4.3381,8.5154,0;4.3375,6.5041,0;2.6022,8.517,0;-1.765,9.4437,0;-3.3511,8.7406,0;1.731,8.0161,0;2.6042,6.5057,0;-.9675,7.5052,0;3.4687,8.0178,0;3.4697,7.0121,0;-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;5.6385,8.2679,0;5.6392,6.7628,0;-1.8784,10.7671,0;-4.2556,9.7133,0;4.3384,9.0154,0;4.3374,6.0041,0;2.6023,9.017,0;-1.2677,9.3921,0;-3.6469,8.3374,0;1.2981,8.2663,0;2.6054,6.0057,0;-.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 CHEMBL110996_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p0.sdf

Formula	C₂₈H₃₁N₃O
MW	425.57
InChIKey	MMUIAZULWQQRKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
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	6.76
logP	6.3153
PSA	32.51
MR	136.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.84169
PM7_Total_Energy_ev	-4709.04691
PM7_Electronic_Energy_ev	-43873.13674
PM7_Dipole_Debye	5.25832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	464.74
PM7_COSMO_Volue_cubic_ang	544.93
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.762901939941536
OPENEYE_Name	~{N}-(2-naphthylmethyl)-3-phenyl-~{N}-[3-(1-piperidyl)propyl]isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3ccc4ccccc4c3)CCCN5CCCCC5
Canonical_SMILES	C1CCN(CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccc2c(c1)cccc2
InChI	1/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2
InChI_3D	1S/C28H31N3O/c1-3-11-25(12-4-1)27-21-28(32-29-27)31(19-9-18-30-16-7-2-8-17-30)22-23-14-15-24-10-5-6-13-26(24)20-23/h1,3-6,10-15,20-21H,2,7-9,16-19,22H2
AuxInfo	1/0/N:1,20,4,5,2,3,21,22,26,6,9,10,7,11,8,23,24,27,28,12,13,25,17,14,16,15,18,19,29,30,31,32/E:(3,4)(7,8)(11,12)(16,17)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d6s8;d7s12s14;d9s10;s11d12;s13s16;d13;;s20;s20;s21;s22;s17;;s26;s26;d18;s23s24s27;s19s25s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-3.167,10.4659,0;5.2058,8.0174,0;5.2055,7.0117,0;-2.1724,10.3627,0;-3.7585,9.6595,0;4.3381,8.5154,0;4.3375,6.5041,0;2.6022,8.517,0;-1.765,9.4437,0;-3.3511,8.7406,0;1.731,8.0161,0;2.6042,6.5057,0;-.9675,7.5052,0;3.4687,8.0178,0;3.4697,7.0121,0;-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;5.6385,8.2679,0;5.6392,6.7628,0;-1.8784,10.7671,0;-4.2556,9.7133,0;4.3384,9.0154,0;4.3374,6.0041,0;2.6023,9.017,0;-1.2677,9.3921,0;-3.6469,8.3374,0;1.2981,8.2663,0;2.6054,6.0057,0;-.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	CHEMBL110996_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110996_p0.sdf