CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194702 (2537334)

Formula C₂₃H₃₂N₂O₆

MW 432.52

InChIKey CIYMUXROMZBJQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 0.7455

PSA 124.92

MR 119.86

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.69632

PM7_Total_Energy_ev -5401.9486

PM7_Electronic_Energy_ev -48946.30498

PM7_Dipole_Debye 8.57372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 438.5

PM7_COSMO_Volue_cubic_ang 526.49

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 2.6587293129388163

OPENEYE_Name 1-(2-cyclohexylideneethyl)-6,7-dimethyl-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]quinoxaline-2,3-dione

SMILES c1c(c(cc2c1n(c(=O)c(=O)n2CC(C(C(CO)O)O)O)CC=C3CCCCC3)C)C

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)n(c2c1cc(C)c(c2)C)CC=C1CCCCC1)O)O)O

InChI 1/C23H32N2O6/c1-14-10-17-18(11-15(14)2)25(12-19(27)21(29)20(28)13-26)23(31)22(30)24(17)9-8-16-6-4-3-5-7-16/h8,10-11,19-21,26-29H,3-7,9,12-13H2,1-2H3

InChI_3D 1S/C23H32N2O6/c1-14-10-17-18(11-15(14)2)25(12-19(27)21(29)20(28)13-26)23(31)22(30)24(17)9-8-16-6-4-3-5-7-16/h8,10-11,19-21,26-29H,3-7,9,12-13H2,1-2H3/t19-,20+,21-/m0/s1

AuxInfo 1/0/N:16,17,15,13,14,11,12,10,18,1,2,19,20,3,4,9,5,6,21,22,23,7,8,24,25,28,29,30,31,26,27/E:(4,5)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;d9;s9;s9;s11;s12;s13s14;s3;s4;s10;;;s19;s20;s21s22;s5s7s18;s6s8s19;d7;d8;s20;s21;s22;s23;s1;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s29;s30;s31;/rC:.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4605,3.009,0;2.5959,2.5067,0;3.455,4.009,0;4.3265,2.5088,0;4.3242,4.5139,0;5.1957,3.0137,0;5.1989,4.0189,0;-.8675,.4975,0;-.8653,-1.5069,0;2.5985,1.5067,0;2.6037,-2.5046,0;2.6032,-6.5046,0;2.6036,-3.5046,0;2.6033,-5.5046,0;2.6034,-4.5046,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6031,-7.5046,0;3.6036,-3.5047,0;3.6033,-5.5047,0;1.6034,-4.5045,0;.8679,1.0078,0;.8677,-2.0035,0;2.1622,2.7555,0;2.963,3.9199,0;3.2822,4.4782,0;4.6485,2.1263,0;4.0054,2.1255,0;4.001,4.8955,0;4.643,4.8991,0;5.6882,3.0999,0;5.367,2.544,0;5.3677,4.4895,0;5.6914,3.9324,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;3.0985,1.508,0;2.0985,1.5054,0;2.1037,-2.5045,0;3.1037,-2.5047,0;2.1032,-6.5045,0;3.1032,-6.5047,0;2.1036,-3.5045,0;2.1033,-5.5045,0;3.1034,-4.5047,0;2.17,-7.7545,0;3.8536,-3.0717,0;3.8533,-5.9378,0;1.3535,-4.0714,0;

Duplicates CHEMBL5194702

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194702.sdf

Formula	C₂₃H₃₂N₂O₆
MW	432.52
InChIKey	CIYMUXROMZBJQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	0.7455
PSA	124.92
MR	119.86
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.69632
PM7_Total_Energy_ev	-5401.9486
PM7_Electronic_Energy_ev	-48946.30498
PM7_Dipole_Debye	8.57372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	438.5
PM7_COSMO_Volue_cubic_ang	526.49
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	2.6587293129388163
OPENEYE_Name	1-(2-cyclohexylideneethyl)-6,7-dimethyl-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]quinoxaline-2,3-dione
SMILES	c1c(c(cc2c1n(c(=O)c(=O)n2CC(C(C(CO)O)O)O)CC=C3CCCCC3)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)n(c2c1cc(C)c(c2)C)CC=C1CCCCC1)O)O)O
InChI	1/C23H32N2O6/c1-14-10-17-18(11-15(14)2)25(12-19(27)21(29)20(28)13-26)23(31)22(30)24(17)9-8-16-6-4-3-5-7-16/h8,10-11,19-21,26-29H,3-7,9,12-13H2,1-2H3
InChI_3D	1S/C23H32N2O6/c1-14-10-17-18(11-15(14)2)25(12-19(27)21(29)20(28)13-26)23(31)22(30)24(17)9-8-16-6-4-3-5-7-16/h8,10-11,19-21,26-29H,3-7,9,12-13H2,1-2H3/t19-,20+,21-/m0/s1
AuxInfo	1/0/N:16,17,15,13,14,11,12,10,18,1,2,19,20,3,4,9,5,6,21,22,23,7,8,24,25,28,29,30,31,26,27/E:(4,5)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;d9;s9;s9;s11;s12;s13s14;s3;s4;s10;;;s19;s20;s21s22;s5s7s18;s6s8s19;d7;d8;s20;s21;s22;s23;s1;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s29;s30;s31;/rC:.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;3.4605,3.009,0;2.5959,2.5067,0;3.455,4.009,0;4.3265,2.5088,0;4.3242,4.5139,0;5.1957,3.0137,0;5.1989,4.0189,0;-.8675,.4975,0;-.8653,-1.5069,0;2.5985,1.5067,0;2.6037,-2.5046,0;2.6032,-6.5046,0;2.6036,-3.5046,0;2.6033,-5.5046,0;2.6034,-4.5046,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6031,-7.5046,0;3.6036,-3.5047,0;3.6033,-5.5047,0;1.6034,-4.5045,0;.8679,1.0078,0;.8677,-2.0035,0;2.1622,2.7555,0;2.963,3.9199,0;3.2822,4.4782,0;4.6485,2.1263,0;4.0054,2.1255,0;4.001,4.8955,0;4.643,4.8991,0;5.6882,3.0999,0;5.367,2.544,0;5.3677,4.4895,0;5.6914,3.9324,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;3.0985,1.508,0;2.0985,1.5054,0;2.1037,-2.5045,0;3.1037,-2.5047,0;2.1032,-6.5045,0;3.1032,-6.5047,0;2.1036,-3.5045,0;2.1033,-5.5045,0;3.1034,-4.5047,0;2.17,-7.7545,0;3.8536,-3.0717,0;3.8533,-5.9378,0;1.3535,-4.0714,0;
Duplicates	CHEMBL5194702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194702.sdf