CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2668_s0_p0_t0 (746)

Formula C₂₀H₂₅ClN₂O₅

MW 408.88

InChIKey HTIQEAQVCYTUBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.2954

PSA 99.88

MR 108.926

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.80527

PM7_Total_Energy_ev -4909.53396

PM7_Electronic_Energy_ev -41758.23642

PM7_Dipole_Debye 5.78567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 405.7

PM7_COSMO_Volue_cubic_ang 483.3

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.3743683247988296

OPENEYE_Name ~{O}3-ethyl ~{O}5-methyl (4~{R})-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(c(c1)C2C(=C(NC(=C2C(=O)OCC)COCCN)C)C(=O)OC)Cl

Canonical_SMILES NCCOCC1=C(C(=O)OCC)[C@@H](C(=C(N1)C)C(=O)OC)c1ccccc1Cl

InChI 1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

InChI_3D 1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:15,14,16,19,1,2,3,4,18,20,17,9,5,6,10,7,13,8,11,12,28,22,21,23,24,25,27,26/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s5s7s8;s9;;;s10;;s15;s18;s9s10;s18;d11;d12;s11s16;s12s19;s17s20;s6;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.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;;-2.3856,2.3732,0;4.3301,-.5075,0;-2.5966,-1.505,0;1.735,2.0001,0;4.3375,3.4925,0;3.4648,-.0063,0;3.47,2.995,0;0,2.0104,0;5.205,3.9899,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;2.6025,2.4976,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.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;-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;4.0888,3.9262,0;4.5862,3.0587,0;3.2142,-.4389,0;3.7155,.4264,0;3.7187,2.5613,0;3.2213,3.4288,0;0,2.5104,0;5.2065,4.4899,0;5.6373,3.7386,0;

Duplicates ChEBI2668_s0_p0_t0;ChEBI2669_m1_s0_p0_t0;ChEBI53795_p0_t0;ChEBI53796_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p0_t0.sdf

Formula	C₂₀H₂₅ClN₂O₅
MW	408.88
InChIKey	HTIQEAQVCYTUBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.2954
PSA	99.88
MR	108.926
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.80527
PM7_Total_Energy_ev	-4909.53396
PM7_Electronic_Energy_ev	-41758.23642
PM7_Dipole_Debye	5.78567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	405.7
PM7_COSMO_Volue_cubic_ang	483.3
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.3743683247988296
OPENEYE_Name	~{O}3-ethyl ~{O}5-methyl (4~{R})-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C2C(=C(NC(=C2C(=O)OCC)COCCN)C)C(=O)OC)Cl
Canonical_SMILES	NCCOCC1=C(C(=O)OCC)[C@@H](C(=C(N1)C)C(=O)OC)c1ccccc1Cl
InChI	1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
InChI_3D	1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:15,14,16,19,1,2,3,4,18,20,17,9,5,6,10,7,13,8,11,12,28,22,21,23,24,25,27,26/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s5s7s8;s9;;;s10;;s15;s18;s9s10;s18;d11;d12;s11s16;s12s19;s17s20;s6;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.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;;-2.3856,2.3732,0;4.3301,-.5075,0;-2.5966,-1.505,0;1.735,2.0001,0;4.3375,3.4925,0;3.4648,-.0063,0;3.47,2.995,0;0,2.0104,0;5.205,3.9899,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;2.6025,2.4976,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.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;-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;4.0888,3.9262,0;4.5862,3.0587,0;3.2142,-.4389,0;3.7155,.4264,0;3.7187,2.5613,0;3.2213,3.4288,0;0,2.5104,0;5.2065,4.4899,0;5.6373,3.7386,0;
Duplicates	ChEBI2668_s0_p0_t0;ChEBI2669_m1_s0_p0_t0;ChEBI53795_p0_t0;ChEBI53796_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p0_t0.sdf