CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189518_s0_t1 (103727)

Formula C₂₁H₂₅ClN₂O₄

MW 404.89

InChIKey IVDOUUOLLFEMJQ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.2717

PSA 71.05

MR 118.056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.42886

PM7_Total_Energy_ev -4733.74675

PM7_Electronic_Energy_ev -42190.89817

PM7_Dipole_Debye 5.56189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 376.41

PM7_COSMO_Volue_cubic_ang 475.72

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 3.035219135802469

OPENEYE_Name 2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-1-oxo-1$l^{5},4-diazinan-4-ium-1-yl]ethoxy]acetate

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(=O)(CC3)CCOCC(=O)[O-]

Canonical_SMILES OC(=O)COCC[N+]1(=O)CC[NH+](CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/f/h23H

InChI_3D 1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/q+1/p+1/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,28,22,23,25,26,24,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOOO-OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13;;s19;s10s11;s14s15s21;s16s17s19;d23;d13;s13;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:4.4055,-4.7221,0;3.421,-4.8977,0;4.7511,-3.7837,0;2.7756,-4.1271,0;4.1057,-3.013,0;.825,-3.9473,0;-.289,-2.6172,0;.0544,-4.5928,0;-1.0596,-3.2627,0;3.1147,-3.1808,0;.6494,-2.9629,0;-.8918,-4.2537,0;-2.8371,5.9102,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1928,5.1454,0;-.2601,2.851,0;-.9043,3.6158,0;1.991,-1.8392,0;.8674,-.4976,0;.8674,1.5126,0;1.5117,2.2774,0;-2.4969,6.8506,0;-3.8216,5.7347,0;-1.5486,4.3806,0;-1.6585,-4.8958,0;4.7266,-5.1054,0;3.2503,-5.3676,0;5.2438,-3.698,0;2.2834,-4.2149,0;4.2786,-2.5439,0;1.295,-4.1181,0;-.3746,-2.1246,0;.1422,-5.085,0;-1.5288,-3.0898,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.8104,5.4676,0;-2.5752,4.8233,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;2.3744,-1.5182,0;.5464,-.8809,0;

Duplicates ChEBI189518_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t1.sdf

Formula	C₂₁H₂₅ClN₂O₄
MW	404.89
InChIKey	IVDOUUOLLFEMJQ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.2717
PSA	71.05
MR	118.056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.42886
PM7_Total_Energy_ev	-4733.74675
PM7_Electronic_Energy_ev	-42190.89817
PM7_Dipole_Debye	5.56189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	376.41
PM7_COSMO_Volue_cubic_ang	475.72
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	3.035219135802469
OPENEYE_Name	2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-1-oxo-1$l^{5},4-diazinan-4-ium-1-yl]ethoxy]acetate
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(=O)(CC3)CCOCC(=O)[O-]
Canonical_SMILES	OC(=O)COCC[N+]1(=O)CC[NH+](CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/f/h23H
InChI_3D	1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/q+1/p+1/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,28,22,23,25,26,24,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOOO-OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13;;s19;s10s11;s14s15s21;s16s17s19;d23;d13;s13;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:4.4055,-4.7221,0;3.421,-4.8977,0;4.7511,-3.7837,0;2.7756,-4.1271,0;4.1057,-3.013,0;.825,-3.9473,0;-.289,-2.6172,0;.0544,-4.5928,0;-1.0596,-3.2627,0;3.1147,-3.1808,0;.6494,-2.9629,0;-.8918,-4.2537,0;-2.8371,5.9102,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1928,5.1454,0;-.2601,2.851,0;-.9043,3.6158,0;1.991,-1.8392,0;.8674,-.4976,0;.8674,1.5126,0;1.5117,2.2774,0;-2.4969,6.8506,0;-3.8216,5.7347,0;-1.5486,4.3806,0;-1.6585,-4.8958,0;4.7266,-5.1054,0;3.2503,-5.3676,0;5.2438,-3.698,0;2.2834,-4.2149,0;4.2786,-2.5439,0;1.295,-4.1181,0;-.3746,-2.1246,0;.1422,-5.085,0;-1.5288,-3.0898,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.8104,5.4676,0;-2.5752,4.8233,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;2.3744,-1.5182,0;.5464,-.8809,0;
Duplicates	ChEBI189518_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t1.sdf