CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195239_s0_p0 (2537929)

Formula C₂₆H₃₀N₂O₂

MW 402.54

InChIKey QZSLGOLLSXTNGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.91

logP 5.128

PSA 36.69

MR 123.926

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.50046

PM7_Total_Energy_ev -4559.92459

PM7_Electronic_Energy_ev -41259.83818

PM7_Dipole_Debye 5.17402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 432.71

PM7_COSMO_Volue_cubic_ang 521.36

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.304204699407282

OPENEYE_Name ~{N}-[(1~{S})-1-phenylethyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]furan-2-carboxamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)c3ccco3)C(c4ccccc4)C

Canonical_SMILES C[C@H](N(C(=O)c1ccco1)C1CCN(CC1)CCc1ccccc1)c1ccccc1

InChI 1/C26H30N2O2/c1-21(23-11-6-3-7-12-23)28(26(29)25-13-8-20-30-25)24-15-18-27(19-16-24)17-14-22-9-4-2-5-10-22/h2-13,20-21,24H,14-19H2,1H3

InChI_3D 1S/C26H30N2O2/c1-21(23-11-6-3-7-12-23)28(26(29)25-13-8-20-30-25)24-15-18-27(19-16-24)17-14-22-9-4-2-5-10-22/h2-13,20-21,24H,14-19H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,9,10,11,12,24,18,19,25,20,21,13,26,14,15,22,16,17,27,28,29,30/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;d12;s16;;;s18;s19;s18s19;;s14;s24;s15s23;s20s21s25;s17s22s26;d17;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:0,7.0208,0;-.5089,-5.8134,0;.8675,6.5233,0;-.8675,6.5233,0;-1.1532,-5.0486,0;.4766,-5.6436,0;4.1254,-2.7962,0;.8675,5.5181,0;-.8675,5.5181,0;-.8085,-4.1043,0;.8213,-4.6993,0;3.7499,-1.8677,0;3.358,-3.4372,0;0,5.0104,0;.1805,-3.9249,0;2.7506,-1.9356,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.1587,-1.9381,0;0,4.0104,0;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;0,7.5208,0;-.6804,-6.2831,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.6455,-5.1356,0;.7971,-6.0274,0;4.6105,-2.9175,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.1306,-3.7219,0;1.3141,-4.6144,0;4.0152,-1.4439,0;3.3933,-3.936,0;-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;-.321,-.3833,0;-.3302,-2.4078,0;.0128,-1.4684,0;-.6284,-1.7666,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;

Duplicates CHEMBL5195239_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p0.sdf

Formula	C₂₆H₃₀N₂O₂
MW	402.54
InChIKey	QZSLGOLLSXTNGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.91
logP	5.128
PSA	36.69
MR	123.926
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.50046
PM7_Total_Energy_ev	-4559.92459
PM7_Electronic_Energy_ev	-41259.83818
PM7_Dipole_Debye	5.17402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	432.71
PM7_COSMO_Volue_cubic_ang	521.36
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.304204699407282
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]furan-2-carboxamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)c3ccco3)C(c4ccccc4)C
Canonical_SMILES	C[C@H](N(C(=O)c1ccco1)C1CCN(CC1)CCc1ccccc1)c1ccccc1
InChI	1/C26H30N2O2/c1-21(23-11-6-3-7-12-23)28(26(29)25-13-8-20-30-25)24-15-18-27(19-16-24)17-14-22-9-4-2-5-10-22/h2-13,20-21,24H,14-19H2,1H3
InChI_3D	1S/C26H30N2O2/c1-21(23-11-6-3-7-12-23)28(26(29)25-13-8-20-30-25)24-15-18-27(19-16-24)17-14-22-9-4-2-5-10-22/h2-13,20-21,24H,14-19H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,9,10,11,12,24,18,19,25,20,21,13,26,14,15,22,16,17,27,28,29,30/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;d12;s16;;;s18;s19;s18s19;;s14;s24;s15s23;s20s21s25;s17s22s26;d17;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:0,7.0208,0;-.5089,-5.8134,0;.8675,6.5233,0;-.8675,6.5233,0;-1.1532,-5.0486,0;.4766,-5.6436,0;4.1254,-2.7962,0;.8675,5.5181,0;-.8675,5.5181,0;-.8085,-4.1043,0;.8213,-4.6993,0;3.7499,-1.8677,0;3.358,-3.4372,0;0,5.0104,0;.1805,-3.9249,0;2.7506,-1.9356,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.1587,-1.9381,0;0,4.0104,0;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;0,7.5208,0;-.6804,-6.2831,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.6455,-5.1356,0;.7971,-6.0274,0;4.6105,-2.9175,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.1306,-3.7219,0;1.3141,-4.6144,0;4.0152,-1.4439,0;3.3933,-3.936,0;-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;-.321,-.3833,0;-.3302,-2.4078,0;.0128,-1.4684,0;-.6284,-1.7666,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;
Duplicates	CHEMBL5195239_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p0.sdf