CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3561_s0_p0 (1374)

Formula C₂₁H₂₅ClN₂O₃

MW 388.89

InChIKey ZKLPARSLTMPFCP-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

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 2.8

logP 3.024

PSA 53.01

MR 113.726

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.98596

PM7_Total_Energy_ev -4440.75728

PM7_Electronic_Energy_ev -35085.73717

PM7_Dipole_Debye 4.28059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 414.96

PM7_COSMO_Volue_cubic_ang 472.42

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.4981582891399583

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

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O

Canonical_SMILES OC(=O)COCCN1CCN(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/h25H

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)/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:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,27,22,23,25,24,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;4.6278,3.2626,0;.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;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-5.9976,0;1.7334,-5.9976,0;.8674,-3.4976,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.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;.3674,3.2626,0;1.7334,-6.4976,0;

Duplicates ChEBI3561_s0_p0;ChEBI3562_m1_s0_p0;ChEBI94559_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p0.sdf

Formula	C₂₁H₂₅ClN₂O₃
MW	388.89
InChIKey	ZKLPARSLTMPFCP-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
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	2.8
logP	3.024
PSA	53.01
MR	113.726
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.98596
PM7_Total_Energy_ev	-4440.75728
PM7_Electronic_Energy_ev	-35085.73717
PM7_Dipole_Debye	4.28059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	414.96
PM7_COSMO_Volue_cubic_ang	472.42
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.4981582891399583
OPENEYE_Name	2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
Canonical_SMILES	OC(=O)COCCN1CCN(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/h25H
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)/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:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,27,22,23,25,24,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;4.6278,3.2626,0;.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;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-5.9976,0;1.7334,-5.9976,0;.8674,-3.4976,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.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;.3674,3.2626,0;1.7334,-6.4976,0;
Duplicates	ChEBI3561_s0_p0;ChEBI3562_m1_s0_p0;ChEBI94559_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3561_s0_p0.sdf