CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04920_s0_t0 (5269)

Formula C₂₁H₂₃Cl₂NO₆

MW 456.32

InChIKey KPBZROQVTHLCDU-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 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.574

PSA 90.93

MR 116.236

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.70058

PM7_Total_Energy_ev -5382.32464

PM7_Electronic_Energy_ev -47619.6379

PM7_Dipole_Debye 6.16329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 396.68

PM7_COSMO_Volue_cubic_ang 525.56

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.494209340791531

OPENEYE_Name ~{O}5-(butanoyloxymethyl) ~{O}3-methyl (4~{S})-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-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)NC(=C([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/h6,8-9,18,24H,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/h6,8-9,18,24H,5,7,10H2,1-4H3/t18-/m0/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;;;d7;d8;s7;s8;;s4s7s8;s9;s10;;;s13;s17s19;;s9s10;d11;d12;d13;s11s18;s12s21;s13s21;s5;s6;s1;s2;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;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;5.1969,-.0088,0;;-2.3856,2.3732,0;1.735,2.0001,0;7.7928,-1.5125,0;-2.5966,-1.505,0;6.0622,-.51,0;6.9275,-1.0113,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;5.1983,.9912,0;-1.7313,-1.0038,0;2.5995,.495,0;4.3301,-.5075,0;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;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;6.3128,-.0774,0;5.8116,-.9427,0;6.6769,-1.4439,0;7.1781,-.5786,0;3.7155,.4264,0;3.2142,-.4389,0;0,2.5104,0;

Duplicates DB04920_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t0.sdf

Formula	C₂₁H₂₃Cl₂NO₆
MW	456.32
InChIKey	KPBZROQVTHLCDU-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	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.574
PSA	90.93
MR	116.236
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.70058
PM7_Total_Energy_ev	-5382.32464
PM7_Electronic_Energy_ev	-47619.6379
PM7_Dipole_Debye	6.16329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	396.68
PM7_COSMO_Volue_cubic_ang	525.56
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.494209340791531
OPENEYE_Name	~{O}5-(butanoyloxymethyl) ~{O}3-methyl (4~{S})-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-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)NC(=C([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/h6,8-9,18,24H,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/h6,8-9,18,24H,5,7,10H2,1-4H3/t18-/m0/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;;;d7;d8;s7;s8;;s4s7s8;s9;s10;;;s13;s17s19;;s9s10;d11;d12;d13;s11s18;s12s21;s13s21;s5;s6;s1;s2;s3;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;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;5.1969,-.0088,0;;-2.3856,2.3732,0;1.735,2.0001,0;7.7928,-1.5125,0;-2.5966,-1.505,0;6.0622,-.51,0;6.9275,-1.0113,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;5.1983,.9912,0;-1.7313,-1.0038,0;2.5995,.495,0;4.3301,-.5075,0;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;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;6.3128,-.0774,0;5.8116,-.9427,0;6.6769,-1.4439,0;7.1781,-.5786,0;3.7155,.4264,0;3.2142,-.4389,0;0,2.5104,0;
Duplicates	DB04920_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04920_s0_t0.sdf