CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31769_s0_t1 (9764)

Formula C₂₀H₂₂Cl₂N₂O₆

MW 457.31

InChIKey SBTNEYJZABHMOP-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.9811

PSA 117.28

MR 115.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.20711

PM7_Total_Energy_ev -5431.82843

PM7_Electronic_Energy_ev -47573.82921

PM7_Dipole_Debye 4.83208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 401.07

PM7_COSMO_Volue_cubic_ang 517.49

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.9252235130111526

OPENEYE_Name ~{O}3-isopropyl ~{O}5-methyl (2~{E},3~{R},4~{R},5~{S})-2-(carbamoyloxymethylene)-4-(2,3-dichlorophenyl)-6-methyl-4,5-dihydro-3~{H}-pyridine-3,5-dicarboxylate

SMILES c1cc(c(c(c1)Cl)Cl)C2C(C(=NC(=COC(=O)N)C2C(=O)OC(C)C)C)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1C(=N/C(=C/OC(=O)N)/[C@@H]([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)C

InChI 1/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-9,14-16H,1-4H3,(H2,23,27)/f/h23H2

InChI_3D 1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-9,14-16H,1-4H3,(H2,23,27)/b13-8+/t14-,15+,16+/m1/s1

AuxInfo 1/1/N:16,17,15,18,1,2,3,19,20,9,4,5,10,7,14,8,6,11,12,13,29,30,22,21,23,24,25,26,28,27/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7;s8;;s4s7s8;s9;;;;w10;s16s17;d9s10;s13;d11;d12;d13;s11s18;s12s20;s13s19;s5;s6;s1;s2;s3;s7;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;/rC:2.7553,-1.9318,0;2.1132,-1.1652,0;2.4178,-2.8732,0;1.1236,-1.3417,0;1.4282,-3.0497,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;.8734,3.5027,0;;-2.3856,2.3732,0;4.0918,.9268,0;3.7464,2.8967,0;-3.0916,-.5589,0;1.735,2.0001,0;3.9191,1.9118,0;0,2.0104,0;.8764,4.5027,0;-.8186,-1.9129,0;3.2333,.0331,0;.0059,3.0052,0;-2.4473,-1.3237,0;2.9341,1.7391,0;1.7379,3.0001,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.5843,1.0131,0;3.5993,.8405,0;4.1782,.4343,0;3.2539,2.8104,0;4.2389,2.9831,0;3.6601,3.3892,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;2.1673,1.7489,0;4.4116,1.9981,0;.4441,4.754,0;1.3101,4.7514,0;

Duplicates ChEBI31769_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t1.sdf

Formula	C₂₀H₂₂Cl₂N₂O₆
MW	457.31
InChIKey	SBTNEYJZABHMOP-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.9811
PSA	117.28
MR	115.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.20711
PM7_Total_Energy_ev	-5431.82843
PM7_Electronic_Energy_ev	-47573.82921
PM7_Dipole_Debye	4.83208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	401.07
PM7_COSMO_Volue_cubic_ang	517.49
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.9252235130111526
OPENEYE_Name	~{O}3-isopropyl ~{O}5-methyl (2~{E},3~{R},4~{R},5~{S})-2-(carbamoyloxymethylene)-4-(2,3-dichlorophenyl)-6-methyl-4,5-dihydro-3~{H}-pyridine-3,5-dicarboxylate
SMILES	c1cc(c(c(c1)Cl)Cl)C2C(C(=NC(=COC(=O)N)C2C(=O)OC(C)C)C)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1C(=N/C(=C/OC(=O)N)/[C@@H]([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)C
InChI	1/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-9,14-16H,1-4H3,(H2,23,27)/f/h23H2
InChI_3D	1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-9,14-16H,1-4H3,(H2,23,27)/b13-8+/t14-,15+,16+/m1/s1
AuxInfo	1/1/N:16,17,15,18,1,2,3,19,20,9,4,5,10,7,14,8,6,11,12,13,29,30,22,21,23,24,25,26,28,27/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7;s8;;s4s7s8;s9;;;;w10;s16s17;d9s10;s13;d11;d12;d13;s11s18;s12s20;s13s19;s5;s6;s1;s2;s3;s7;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;/rC:2.7553,-1.9318,0;2.1132,-1.1652,0;2.4178,-2.8732,0;1.1236,-1.3417,0;1.4282,-3.0497,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4629,-1.1481,0;2.5912,.7997,0;.8734,3.5027,0;;-2.3856,2.3732,0;4.0918,.9268,0;3.7464,2.8967,0;-3.0916,-.5589,0;1.735,2.0001,0;3.9191,1.9118,0;0,2.0104,0;.8764,4.5027,0;-.8186,-1.9129,0;3.2333,.0331,0;.0059,3.0052,0;-2.4473,-1.3237,0;2.9341,1.7391,0;1.7379,3.0001,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.5843,1.0131,0;3.5993,.8405,0;4.1782,.4343,0;3.2539,2.8104,0;4.2389,2.9831,0;3.6601,3.3892,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;2.1673,1.7489,0;4.4116,1.9981,0;.4441,4.754,0;1.3101,4.7514,0;
Duplicates	ChEBI31769_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t1.sdf