CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196562 (2539364)

Formula C₂₃H₃₀N₂O₅

MW 414.5

InChIKey JKQOBGQTGACJET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 3.6609

PSA 69.59

MR 115.576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.90697

PM7_Total_Energy_ev -5075.75814

PM7_Electronic_Energy_ev -47176.49859

PM7_Dipole_Debye 2.8551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 401.57

PM7_COSMO_Volue_cubic_ang 493.69

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.1496382184251406

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},9~{R},12~{R},13~{R})-11-[(~{E})-(4-methoxyphenyl)methyleneamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one

SMILES c1cc(ccc1C=NN2C(=O)C(C3CCC(C4C35C2OC(CC4)(OO5)C)C)C)OC

Canonical_SMILES COc1ccc(cc1)/C=N/N1C(=O)[C@H](C)[C@H]2[C@]34[C@H]1O[C@@](C)(CC[C@H]4[C@@H](CC2)C)OO3

InChI 1/C23H30N2O5/c1-14-5-10-19-15(2)20(26)25(24-13-16-6-8-17(27-4)9-7-16)21-23(19)18(14)11-12-22(3,28-21)29-30-23/h6-9,13-15,18-19,21H,5,10-12H2,1-4H3

InChI_3D 1S/C23H30N2O5/c1-14-5-10-19-15(2)20(26)25(24-13-16-6-8-17(27-4)9-7-16)21-23(19)18(14)11-12-22(3,28-21)29-30-23/h6-9,13-15,18-19,21H,5,10-12H2,1-4H3/b24-13+/t14-,15-,18+,19+,21-,22-,23-/m1/s1

AuxInfo 1/0/N:21,20,22,23,11,1,2,3,4,9,10,12,8,16,13,5,6,15,14,7,17,19,18,24,25,26,30,27,29,28/E:(6,7)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7;s9s13;s10;s11s15;;s14s15s17;s12;s13;s16;s19;;w8;s7s17s24;d7;s17s19;s18;s19s28;s6s23;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;-.866,-5.5,0;-3.5289,-4.1347,0;-1.732,-6,0;-3.8237,-3.1791,0;0,-4,0;-.866,-4.5,0;-2.5981,-4.5,0;-2.5981,-5.5,0;-1.583,-3.0112,0;-1.7321,-4,0;-3.2604,-2.3528,0;.9848,-3.8264,0;-2.9401,-6.4397,0;-4.9908,-2.092,0;-.866,3.5104,0;-.866,-1.5,0;-.866,-2.5,0;.866,-2.5,0;-2.2632,-2.2781,0;-.866,-4.5,0;-.717,-5.4888,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.695,-5.9698,0;-.3736,-5.4132,0;-4.0276,-4.172,0;-3.6035,-4.6291,0;-2.0534,-6.383,0;-1.4107,-6.383,0;-4.1638,-2.8126,0;-4.2567,-3.4291,0;.171,-4.4698,0;-.866,-4,0;-2.6354,-4.0014,0;-3.0905,-5.4132,0;-2.0608,-3.1585,0;1.0716,-4.3188,0;.898,-3.3339,0;1.4772,-3.7395,0;-3.4099,-6.2687,0;-2.4702,-6.6107,0;-3.1111,-6.9095,0;-4.9163,-1.5976,0;-5.0654,-2.5864,0;-5.4853,-2.0175,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates CHEMBL5196562

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196562.sdf

Formula	C₂₃H₃₀N₂O₅
MW	414.5
InChIKey	JKQOBGQTGACJET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	3.6609
PSA	69.59
MR	115.576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.90697
PM7_Total_Energy_ev	-5075.75814
PM7_Electronic_Energy_ev	-47176.49859
PM7_Dipole_Debye	2.8551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	401.57
PM7_COSMO_Volue_cubic_ang	493.69
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.1496382184251406
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},12~{R},13~{R})-11-[(~{E})-(4-methoxyphenyl)methyleneamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
SMILES	c1cc(ccc1C=NN2C(=O)C(C3CCC(C4C35C2OC(CC4)(OO5)C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=N/N1C(=O)[C@H](C)[C@H]2[C@]34[C@H]1O[C@@](C)(CC[C@H]4[C@@H](CC2)C)OO3
InChI	1/C23H30N2O5/c1-14-5-10-19-15(2)20(26)25(24-13-16-6-8-17(27-4)9-7-16)21-23(19)18(14)11-12-22(3,28-21)29-30-23/h6-9,13-15,18-19,21H,5,10-12H2,1-4H3
InChI_3D	1S/C23H30N2O5/c1-14-5-10-19-15(2)20(26)25(24-13-16-6-8-17(27-4)9-7-16)21-23(19)18(14)11-12-22(3,28-21)29-30-23/h6-9,13-15,18-19,21H,5,10-12H2,1-4H3/b24-13+/t14-,15-,18+,19+,21-,22-,23-/m1/s1
AuxInfo	1/0/N:21,20,22,23,11,1,2,3,4,9,10,12,8,16,13,5,6,15,14,7,17,19,18,24,25,26,30,27,29,28/E:(6,7)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7;s9s13;s10;s11s15;;s14s15s17;s12;s13;s16;s19;;w8;s7s17s24;d7;s17s19;s18;s19s28;s6s23;s1;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;-.866,-5.5,0;-3.5289,-4.1347,0;-1.732,-6,0;-3.8237,-3.1791,0;0,-4,0;-.866,-4.5,0;-2.5981,-4.5,0;-2.5981,-5.5,0;-1.583,-3.0112,0;-1.7321,-4,0;-3.2604,-2.3528,0;.9848,-3.8264,0;-2.9401,-6.4397,0;-4.9908,-2.092,0;-.866,3.5104,0;-.866,-1.5,0;-.866,-2.5,0;.866,-2.5,0;-2.2632,-2.2781,0;-.866,-4.5,0;-.717,-5.4888,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.695,-5.9698,0;-.3736,-5.4132,0;-4.0276,-4.172,0;-3.6035,-4.6291,0;-2.0534,-6.383,0;-1.4107,-6.383,0;-4.1638,-2.8126,0;-4.2567,-3.4291,0;.171,-4.4698,0;-.866,-4,0;-2.6354,-4.0014,0;-3.0905,-5.4132,0;-2.0608,-3.1585,0;1.0716,-4.3188,0;.898,-3.3339,0;1.4772,-3.7395,0;-3.4099,-6.2687,0;-2.4702,-6.6107,0;-3.1111,-6.9095,0;-4.9163,-1.5976,0;-5.0654,-2.5864,0;-5.4853,-2.0175,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	CHEMBL5196562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196562.sdf