CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191986 (2534340)

Formula C₂₁H₃₂N₂O₄

MW 376.49

InChIKey MUOHEFZPFVEKIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 3.9383

PSA 60.36

MR 106.518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.42224

PM7_Total_Energy_ev -4562.93941

PM7_Electronic_Energy_ev -43941.36404

PM7_Dipole_Debye 5.41816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 359.78

PM7_COSMO_Volue_cubic_ang 459.17

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.0275

PM7_Electronigativity_ev 4.0275

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 1.7965174714807841

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

SMILES C1(=NN2C(=O)C(C3CCC(C4C35C2OC(CC4)(OO5)C)C)C)CCCCC1

Canonical_SMILES C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4N(C(=O)[C@@H]2C)N=C1CCCCC1)C

InChI 1/C21H32N2O4/c1-13-9-10-17-14(2)18(24)23(22-15-7-5-4-6-8-15)19-21(17)16(13)11-12-20(3,25-19)26-27-21/h13-14,16-17,19H,4-12H2,1-3H3

InChI_3D 1S/C21H32N2O4/c1-13-9-10-17-14(2)18(24)23(22-15-7-5-4-6-8-15)19-21(17)16(13)11-12-20(3,25-19)26-27-21/h13-14,16-17,19H,4-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-/m1/s1

AuxInfo 1/0/N:20,19,21,7,5,6,3,4,10,8,9,11,15,12,1,14,13,2,16,18,17,22,23,24,25,27,26/E:(5,6)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;;;s8;s9;s2;s8s12;s9;s10s14;;s13s14s16;s11;s12;s15;s18;d1;s2s16s22;d2;s16s18;s17;s18s26;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;1.5155,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1136,-3.375,0;4.2627,-.3862,0;4.9796,-2.875,0;3.5825,.3469,0;2.3816,-3.375,0;3.2476,-2.875,0;4.1136,-1.375,0;4.9796,-1.875,0;2.3167,-1.5097,0;3.2476,-1.875,0;2.5853,.2722,0;1.2567,-4.7156,0;6.7031,-2.1789,0;3.2246,1.9012,0;0,-1,0;1.5155,-1.875,0;.6495,-3.375,0;2.022,-.5541,0;3.2476,-2.875,0;4.0294,-3.4985,0;-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;-.3221,2.3928,0;.3221,2.3928,0;4.435,-3.758,0;3.7922,-3.758,0;4.5443,.027,0;4.7281,-.5688,0;5.4721,-2.7882,0;5.1507,-3.3448,0;3.4351,.8247,0;4.0155,.5969,0;2.703,-3.758,0;2.8146,-2.625,0;4.1136,-1.875,0;5.1507,-1.4052,0;2.6832,-1.1696,0;.8737,-4.3942,0;1.6397,-5.037,0;.9353,-5.0986,0;6.7899,-1.6865,0;6.6162,-2.6713,0;7.1955,-2.2657,0;3.6901,1.7185,0;2.7592,2.0839,0;3.4073,2.3666,0;

Duplicates CHEMBL5191986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191986.sdf

Formula	C₂₁H₃₂N₂O₄
MW	376.49
InChIKey	MUOHEFZPFVEKIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	3.9383
PSA	60.36
MR	106.518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.42224
PM7_Total_Energy_ev	-4562.93941
PM7_Electronic_Energy_ev	-43941.36404
PM7_Dipole_Debye	5.41816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	359.78
PM7_COSMO_Volue_cubic_ang	459.17
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.0275
PM7_Electronigativity_ev	4.0275
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	1.7965174714807841
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},12~{R},13~{R})-11-(cyclohexylideneamino)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
SMILES	C1(=NN2C(=O)C(C3CCC(C4C35C2OC(CC4)(OO5)C)C)C)CCCCC1
Canonical_SMILES	C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4N(C(=O)[C@@H]2C)N=C1CCCCC1)C
InChI	1/C21H32N2O4/c1-13-9-10-17-14(2)18(24)23(22-15-7-5-4-6-8-15)19-21(17)16(13)11-12-20(3,25-19)26-27-21/h13-14,16-17,19H,4-12H2,1-3H3
InChI_3D	1S/C21H32N2O4/c1-13-9-10-17-14(2)18(24)23(22-15-7-5-4-6-8-15)19-21(17)16(13)11-12-20(3,25-19)26-27-21/h13-14,16-17,19H,4-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-/m1/s1
AuxInfo	1/0/N:20,19,21,7,5,6,3,4,10,8,9,11,15,12,1,14,13,2,16,18,17,22,23,24,25,27,26/E:(5,6)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;;;s8;s9;s2;s8s12;s9;s10s14;;s13s14s16;s11;s12;s15;s18;d1;s2s16s22;d2;s16s18;s17;s18s26;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;1.5155,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1136,-3.375,0;4.2627,-.3862,0;4.9796,-2.875,0;3.5825,.3469,0;2.3816,-3.375,0;3.2476,-2.875,0;4.1136,-1.375,0;4.9796,-1.875,0;2.3167,-1.5097,0;3.2476,-1.875,0;2.5853,.2722,0;1.2567,-4.7156,0;6.7031,-2.1789,0;3.2246,1.9012,0;0,-1,0;1.5155,-1.875,0;.6495,-3.375,0;2.022,-.5541,0;3.2476,-2.875,0;4.0294,-3.4985,0;-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;-.3221,2.3928,0;.3221,2.3928,0;4.435,-3.758,0;3.7922,-3.758,0;4.5443,.027,0;4.7281,-.5688,0;5.4721,-2.7882,0;5.1507,-3.3448,0;3.4351,.8247,0;4.0155,.5969,0;2.703,-3.758,0;2.8146,-2.625,0;4.1136,-1.875,0;5.1507,-1.4052,0;2.6832,-1.1696,0;.8737,-4.3942,0;1.6397,-5.037,0;.9353,-5.0986,0;6.7899,-1.6865,0;6.6162,-2.6713,0;7.1955,-2.2657,0;3.6901,1.7185,0;2.7592,2.0839,0;3.4073,2.3666,0;
Duplicates	CHEMBL5191986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191986.sdf