CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31769_s0_t0 (9763)

Formula C₂₀H₂₂Cl₂N₂O₆

MW 457.31

InChIKey WTOVRSWDBLIFHU-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 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.4573

PSA 116.95

MR 114.525

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.80545

PM7_Total_Energy_ev -5432.25433

PM7_Electronic_Energy_ev -47390.49665

PM7_Dipole_Debye 7.53591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 403.59

PM7_COSMO_Volue_cubic_ang 517.54

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.7251360307692307

OPENEYE_Name ~{O}3-isopropyl ~{O}5-methyl (4~{S})-2-(carbamoyloxymethyl)-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

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

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N

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/h5-7,9,15,24H,8H2,1-4H3,(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/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)/t15-/m0/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;;;d7;d8;s7;s8;;s4s7s8;s9;;;;s10;s16s17;s9s10;s13;d11;d12;d13;s11s18;s12s20;s13s19;s5;s6;s1;s2;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;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;-1.7328,-.0038,0;1.7328,-.0038,0;2.6054,3.4976,0;;-2.3856,2.3732,0;4.3301,-.5075,0;3.9661,.859,0;-2.5966,-1.505,0;1.735,2.0001,0;3.4648,-.0063,0;0,2.0104,0;3.4729,3.995,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7409,4.0001,0;-1.7313,-1.0038,0;2.5995,.495,0;2.6025,2.4976,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;3.5335,1.1097,0;4.3988,.6084,0;4.2167,1.2917,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2142,-.4389,0;0,2.5104,0;3.4744,4.495,0;3.9052,3.7437,0;

Duplicates ChEBI31769_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t0.sdf

Formula	C₂₀H₂₂Cl₂N₂O₆
MW	457.31
InChIKey	WTOVRSWDBLIFHU-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	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.4573
PSA	116.95
MR	114.525
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.80545
PM7_Total_Energy_ev	-5432.25433
PM7_Electronic_Energy_ev	-47390.49665
PM7_Dipole_Debye	7.53591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	403.59
PM7_COSMO_Volue_cubic_ang	517.54
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.7251360307692307
OPENEYE_Name	~{O}3-isopropyl ~{O}5-methyl (4~{S})-2-(carbamoyloxymethyl)-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(c(c(c1)Cl)Cl)C2C(=C(NC(=C2C(=O)OC(C)C)COC(=O)N)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N
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/h5-7,9,15,24H,8H2,1-4H3,(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/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)/t15-/m0/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;;;d7;d8;s7;s8;;s4s7s8;s9;;;;s10;s16s17;s9s10;s13;d11;d12;d13;s11s18;s12s20;s13s19;s5;s6;s1;s2;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;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;-1.7328,-.0038,0;1.7328,-.0038,0;2.6054,3.4976,0;;-2.3856,2.3732,0;4.3301,-.5075,0;3.9661,.859,0;-2.5966,-1.505,0;1.735,2.0001,0;3.4648,-.0063,0;0,2.0104,0;3.4729,3.995,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7409,4.0001,0;-1.7313,-1.0038,0;2.5995,.495,0;2.6025,2.4976,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;3.5335,1.1097,0;4.3988,.6084,0;4.2167,1.2917,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2142,-.4389,0;0,2.5104,0;3.4744,4.495,0;3.9052,3.7437,0;
Duplicates	ChEBI31769_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31769_s0_t0.sdf