CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04920_s0_t1 (5270)

Formula C₂₁H₂₃Cl₂NO₆

MW 456.32

InChIKey PLWGSEYKEKXMIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.8943

PSA 91.26

MR 117.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.02066

PM7_Total_Energy_ev -5382.0023

PM7_Electronic_Energy_ev -47636.02979

PM7_Dipole_Debye 2.30157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.754

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 398.6

PM7_COSMO_Volue_cubic_ang 524.49

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.754

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 3.21753447008257

OPENEYE_Name ~{O}5-(butanoyloxymethyl) ~{O}3-methyl (3~{S},4~{S})-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cc(c(c(c1)Cl)Cl)C2C(C(=NC(=C2C(=O)OCOC(=O)CCC)C)C)C(=O)OC

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

InChI 1/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3

InChI_3D 1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3/t16-,18+/m1/s1

AuxInfo 1/0/N:17,15,16,18,20,1,19,2,3,21,9,10,4,5,13,7,8,14,6,11,12,29,30,22,25,23,24,26,28,27/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d8;s7;s8;;s4s7s8;s9;s10;;;s13;s17s19;;d9s10;d11;d12;d13;s11s18;s12s21;s13s21;s5;s6;s1;s2;s3;s7;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/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;2.5912,.7997,0;-1.7328,-.0038,0;-3.4605,-3.0063,0;;1.735,2.0001,0;-1.735,2.0001,0;-6.0564,-4.51,0;3.9191,1.9118,0;-4.3258,-3.5075,0;-5.1911,-4.0088,0;-2.5966,-1.505,0;0,2.0104,0;3.2333,.0331,0;-2.5995,.495,0;-2.5937,-3.505,0;2.9341,1.7391,0;-1.7313,-1.0038,0;-3.4619,-2.0063,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;1.0376,.0273,0;-.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-5.8058,-4.9427,0;-6.307,-4.0774,0;-6.489,-4.7607,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;-4.0752,-3.9402,0;-4.5764,-3.0749,0;-5.4417,-3.5761,0;-4.9405,-4.4414,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;

Duplicates DB04920_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t1.sdf

Formula	C₂₁H₂₃Cl₂NO₆
MW	456.32
InChIKey	PLWGSEYKEKXMIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.8943
PSA	91.26
MR	117.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.02066
PM7_Total_Energy_ev	-5382.0023
PM7_Electronic_Energy_ev	-47636.02979
PM7_Dipole_Debye	2.30157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.754
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	398.6
PM7_COSMO_Volue_cubic_ang	524.49
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.754
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	3.21753447008257
OPENEYE_Name	~{O}5-(butanoyloxymethyl) ~{O}3-methyl (3~{S},4~{S})-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(c(c(c1)Cl)Cl)C2C(C(=NC(=C2C(=O)OCOC(=O)CCC)C)C)C(=O)OC
Canonical_SMILES	CCCC(=O)OCOC(=O)C1=C(C)N=C([C@H]([C@@H]1c1cccc(c1Cl)Cl)C(=O)OC)C
InChI	1/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3
InChI_3D	1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3/t16-,18+/m1/s1
AuxInfo	1/0/N:17,15,16,18,20,1,19,2,3,21,9,10,4,5,13,7,8,14,6,11,12,29,30,22,25,23,24,26,28,27/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d8;s7;s8;;s4s7s8;s9;s10;;;s13;s17s19;;d9s10;d11;d12;d13;s11s18;s12s21;s13s21;s5;s6;s1;s2;s3;s7;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/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;2.5912,.7997,0;-1.7328,-.0038,0;-3.4605,-3.0063,0;;1.735,2.0001,0;-1.735,2.0001,0;-6.0564,-4.51,0;3.9191,1.9118,0;-4.3258,-3.5075,0;-5.1911,-4.0088,0;-2.5966,-1.505,0;0,2.0104,0;3.2333,.0331,0;-2.5995,.495,0;-2.5937,-3.505,0;2.9341,1.7391,0;-1.7313,-1.0038,0;-3.4619,-2.0063,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;1.0376,.0273,0;-.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-5.8058,-4.9427,0;-6.307,-4.0774,0;-6.489,-4.7607,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;-4.0752,-3.9402,0;-4.5764,-3.0749,0;-5.4417,-3.5761,0;-4.9405,-4.4414,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;
Duplicates	DB04920_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t1.sdf