CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195239_s0_p7 (2537930)

Formula C₂₆H₃₁N₂O₂

MW 403.54

InChIKey QZSLGOLLSXTNGY-DXOCZHGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 5.3422

PSA 37.89

MR 124.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.12039

PM7_Total_Energy_ev -4567.69458

PM7_Electronic_Energy_ev -41802.79869

PM7_Dipole_Debye 6.96146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.789

PM7_LUMO_Energy_ev -3.379

PM7_COSMO_Area_square_ang 434.13

PM7_COSMO_Volue_cubic_ang 523.76

PM7_Electron_Affinity_ev 3.379

PM7_Ionization_Energy_ev 11.789

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -7.584

PM7_Electronigativity_ev 7.584

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 6.839126753864447

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)c3ccco3)C(c4ccccc4)C

Canonical_SMILES C[C@H](N(C(=O)c1ccco1)[C@@H]1CC[N@H+](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/p+1/fC26H31N2O2/h27H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-3.7114,6.4158,0;-.5089,-5.8134,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.1532,-5.0486,0;.4766,-5.6436,0;4.1254,-2.7962,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8085,-4.1043,0;.8213,-4.6993,0;3.7499,-1.8677,0;3.358,-3.4372,0;-2.4161,4.8783,0;.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;-1.7718,4.1135,0;-1.1275,3.3488,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;-4.0335,6.7982,0;-.6804,-6.2831,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.6455,-5.1356,0;.7971,-6.0274,0;4.6105,-2.9175,0;-1.5878,5.9148,0;-3.5781,4.238,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.2503,-2.4525,0;.3221,2.3928,0;

Duplicates CHEMBL5195239_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p7.sdf

Formula	C₂₆H₃₁N₂O₂
MW	403.54
InChIKey	QZSLGOLLSXTNGY-DXOCZHGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	5.3422
PSA	37.89
MR	124.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.12039
PM7_Total_Energy_ev	-4567.69458
PM7_Electronic_Energy_ev	-41802.79869
PM7_Dipole_Debye	6.96146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.789
PM7_LUMO_Energy_ev	-3.379
PM7_COSMO_Area_square_ang	434.13
PM7_COSMO_Volue_cubic_ang	523.76
PM7_Electron_Affinity_ev	3.379
PM7_Ionization_Energy_ev	11.789
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-7.584
PM7_Electronigativity_ev	7.584
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	6.839126753864447
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]furan-2-carboxamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)c3ccco3)C(c4ccccc4)C
Canonical_SMILES	C[C@H](N(C(=O)c1ccco1)[C@@H]1CC[N@H+](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/p+1/fC26H31N2O2/h27H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-3.7114,6.4158,0;-.5089,-5.8134,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.1532,-5.0486,0;.4766,-5.6436,0;4.1254,-2.7962,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8085,-4.1043,0;.8213,-4.6993,0;3.7499,-1.8677,0;3.358,-3.4372,0;-2.4161,4.8783,0;.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;-1.7718,4.1135,0;-1.1275,3.3488,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;-4.0335,6.7982,0;-.6804,-6.2831,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.6455,-5.1356,0;.7971,-6.0274,0;4.6105,-2.9175,0;-1.5878,5.9148,0;-3.5781,4.238,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.2503,-2.4525,0;.3221,2.3928,0;
Duplicates	CHEMBL5195239_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195239_s0_p7.sdf