CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3561_s0_p7 (1375)

Formula C₂₁H₂₅ClN₂O₃

MW 388.89

InChIKey ZKLPARSLTMPFCP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.2382

PSA 54.21

MR 114.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.66915

PM7_Total_Energy_ev -4438.98405

PM7_Electronic_Energy_ev -37476.46386

PM7_Dipole_Debye 18.16187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.387

PM7_LUMO_Energy_ev -1.755

PM7_COSMO_Area_square_ang 386.63

PM7_COSMO_Volue_cubic_ang 475.04

PM7_Electron_Affinity_ev 1.755

PM7_Ionization_Energy_ev 7.387

PM7_Energy_Gap_ev 5.632

PM7_Global_Hardness_ev 2.816

PM7_Global_Softness_ev 0.35511363636363635

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.704

PM7_Electrophilicity_ev 3.7098794389204546

OPENEYE_Name 2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-4-ium-1-yl]ethoxy]acetate

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

Canonical_SMILES OC(=O)COCCN1CC[NH+](CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/f/h24H

InChI_3D 1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/p+1/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,27,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OO-OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13;;s19;s10s11;s14s15s19;s16s17s21;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;s23;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;.8674,-5.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-4.4976,0;.8674,-1.4976,0;.8674,-2.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-5.9976,0;1.7334,-5.9976,0;.8674,-3.4976,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;.3674,-4.4976,0;1.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates ChEBI3561_s0_p7;ChEBI3562_m1_s0_p7;ChEBI94559_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p7.sdf

Formula	C₂₁H₂₅ClN₂O₃
MW	388.89
InChIKey	ZKLPARSLTMPFCP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.2382
PSA	54.21
MR	114.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.66915
PM7_Total_Energy_ev	-4438.98405
PM7_Electronic_Energy_ev	-37476.46386
PM7_Dipole_Debye	18.16187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.387
PM7_LUMO_Energy_ev	-1.755
PM7_COSMO_Area_square_ang	386.63
PM7_COSMO_Volue_cubic_ang	475.04
PM7_Electron_Affinity_ev	1.755
PM7_Ionization_Energy_ev	7.387
PM7_Energy_Gap_ev	5.632
PM7_Global_Hardness_ev	2.816
PM7_Global_Softness_ev	0.35511363636363635
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.704
PM7_Electrophilicity_ev	3.7098794389204546
OPENEYE_Name	2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-4-ium-1-yl]ethoxy]acetate
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)CCOCC(=O)[O-]
Canonical_SMILES	OC(=O)COCCN1CC[NH+](CC1)[C@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/f/h24H
InChI_3D	1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/p+1/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,27,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OO-OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13;;s19;s10s11;s14s15s19;s16s17s21;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;s23;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;.8674,-5.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-4.4976,0;.8674,-1.4976,0;.8674,-2.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-5.9976,0;1.7334,-5.9976,0;.8674,-3.4976,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;.3674,-4.4976,0;1.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	ChEBI3561_s0_p7;ChEBI3562_m1_s0_p7;ChEBI94559_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p7.sdf