CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197013 (2539864)

Formula C₂₃H₃₄N₂O₆

MW 434.53

InChIKey OIPSJTIPVDNXJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

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 1.92

logP 0.8254

PSA 124.92

MR 120.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.29795

PM7_Total_Energy_ev -5429.56639

PM7_Electronic_Energy_ev -49191.83301

PM7_Dipole_Debye 7.98655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 449.86

PM7_COSMO_Volue_cubic_ang 535.84

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.7293039861895796

OPENEYE_Name 1-(2-cyclohexylethyl)-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)CCC3CCCCC3)C)C

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)n(c2c1cc(C)c(c2)C)CCC1CCCCC1)O)O)O

InChI 1/C23H34N2O6/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/h10-11,16,19-21,26-29H,3-9,12-13H2,1-2H3

InChI_3D 1S/C23H34N2O6/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/h10-11,16,19-21,26-29H,3-9,12-13H2,1-2H3/t19-,20+,21-/m0/s1

AuxInfo 1/0/N:15,16,9,10,11,12,13,17,18,1,2,19,20,3,4,14,5,6,21,22,23,7,8,24,25,28,29,30,31,26,27/E:(4,5)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;s9;s9;s10;s11;s12s13;s3;s4;s14;s17;;;s19;s20;s21s22;s5s7s18;s6s8s19;d7;d8;s20;s21;s22;s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;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;3.8824,5.7977,0;4.2278,4.8592,0;2.8979,5.9735,0;3.5822,4.0887,0;2.2523,5.203,0;2.5912,4.2567,0;-.8675,.4975,0;-.8653,-1.5069,0;2.5959,2.5067,0;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;3.8825,6.2977,0;4.3746,5.8853,0;4.6601,5.1103,0;4.5498,4.4767,0;2.465,6.2236,0;3.0695,6.4431,0;4.0159,3.8398,0;3.4134,3.6181,0;1.8185,4.9544,0;1.9314,5.5864,0;2.0987,4.1705,0;-.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;3.0959,2.508,0;2.0959,2.5054,0;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 CHEMBL5197013

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197013.sdf

Formula	C₂₃H₃₄N₂O₆
MW	434.53
InChIKey	OIPSJTIPVDNXJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
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	1.92
logP	0.8254
PSA	124.92
MR	120.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.29795
PM7_Total_Energy_ev	-5429.56639
PM7_Electronic_Energy_ev	-49191.83301
PM7_Dipole_Debye	7.98655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	449.86
PM7_COSMO_Volue_cubic_ang	535.84
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.7293039861895796
OPENEYE_Name	1-(2-cyclohexylethyl)-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)CCC3CCCCC3)C)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)n(c2c1cc(C)c(c2)C)CCC1CCCCC1)O)O)O
InChI	1/C23H34N2O6/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/h10-11,16,19-21,26-29H,3-9,12-13H2,1-2H3
InChI_3D	1S/C23H34N2O6/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/h10-11,16,19-21,26-29H,3-9,12-13H2,1-2H3/t19-,20+,21-/m0/s1
AuxInfo	1/0/N:15,16,9,10,11,12,13,17,18,1,2,19,20,3,4,14,5,6,21,22,23,7,8,24,25,28,29,30,31,26,27/E:(4,5)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;;s9;s9;s10;s11;s12s13;s3;s4;s14;s17;;;s19;s20;s21s22;s5s7s18;s6s8s19;d7;d8;s20;s21;s22;s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;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;3.8824,5.7977,0;4.2278,4.8592,0;2.8979,5.9735,0;3.5822,4.0887,0;2.2523,5.203,0;2.5912,4.2567,0;-.8675,.4975,0;-.8653,-1.5069,0;2.5959,2.5067,0;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;3.8825,6.2977,0;4.3746,5.8853,0;4.6601,5.1103,0;4.5498,4.4767,0;2.465,6.2236,0;3.0695,6.4431,0;4.0159,3.8398,0;3.4134,3.6181,0;1.8185,4.9544,0;1.9314,5.5864,0;2.0987,4.1705,0;-.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;3.0959,2.508,0;2.0959,2.5054,0;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	CHEMBL5197013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197013.sdf