CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189518_s0_t0 (103726)

Formula C₂₁H₂₅ClN₂O₄

MW 404.89

InChIKey IVDOUUOLLFEMJQ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

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 1.42

logP 2.9489

PSA 70

MR 115.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.59823

PM7_Total_Energy_ev -4734.18537

PM7_Electronic_Energy_ev -38145.78139

PM7_Dipole_Debye 0.92226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 418.85

PM7_COSMO_Volue_cubic_ang 483.93

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 2.558154662781016

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

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)N3CC[N+](CC3)(CCOCC(=O)O)[O-]

Canonical_SMILES OC(=O)COCC[N@+]1(O)CCN(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/h25H

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/h1-9,21,27H,10-16H2/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:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,28,22,23,26,25,24,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:24+1,27-1/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13;;s19;s10s11;s14s15s21;s16s17s19;s23;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;s26;/rC:.8674,-6.008,0;-.0001,-5.5105,0;1.7349,-5.5105,0;-.0001,-4.5053,0;1.7349,-4.5053,0;-1.3801,-3.1151,0;-1.3801,-1.3801,0;-2.3853,-3.1151,0;-2.3853,-1.3801,0;.8674,-3.9976,0;-.8826,-2.2476,0;-2.893,-2.2476,0;-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;.8674,-2.2476,0;.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;-3.893,-2.2476,0;.8674,-6.508,0;-.4328,-5.7611,0;2.1675,-5.7611,0;-.4338,-4.2566,0;2.1686,-4.2566,0;-1.1295,-3.5477,0;-1.1295,-.9474,0;-2.634,-3.5488,0;-2.634,-.9464,0;-.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;1.3674,-2.2476,0;-4.1437,6.1171,0;

Duplicates ChEBI189518_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t0.sdf

Formula	C₂₁H₂₅ClN₂O₄
MW	404.89
InChIKey	IVDOUUOLLFEMJQ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
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	1.42
logP	2.9489
PSA	70
MR	115.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.59823
PM7_Total_Energy_ev	-4734.18537
PM7_Electronic_Energy_ev	-38145.78139
PM7_Dipole_Debye	0.92226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	418.85
PM7_COSMO_Volue_cubic_ang	483.93
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	2.558154662781016
OPENEYE_Name	2-[2-[4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]-1-oxido-piperazin-1-ium-1-yl]ethoxy]acetic acid
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CC[N+](CC3)(CCOCC(=O)O)[O-]
Canonical_SMILES	OC(=O)COCC[N@+]1(O)CCN(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/h25H
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/h1-9,21,27H,10-16H2/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:1,2,3,4,5,6,7,8,9,14,15,16,17,19,20,18,10,11,12,13,21,28,22,23,26,25,24,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:24+1,27-1/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13;;s19;s10s11;s14s15s21;s16s17s19;s23;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;s26;/rC:.8674,-6.008,0;-.0001,-5.5105,0;1.7349,-5.5105,0;-.0001,-4.5053,0;1.7349,-4.5053,0;-1.3801,-3.1151,0;-1.3801,-1.3801,0;-2.3853,-3.1151,0;-2.3853,-1.3801,0;.8674,-3.9976,0;-.8826,-2.2476,0;-2.893,-2.2476,0;-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;.8674,-2.2476,0;.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;-3.893,-2.2476,0;.8674,-6.508,0;-.4328,-5.7611,0;2.1675,-5.7611,0;-.4338,-4.2566,0;2.1686,-4.2566,0;-1.1295,-3.5477,0;-1.1295,-.9474,0;-2.634,-3.5488,0;-2.634,-.9464,0;-.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;1.3674,-2.2476,0;-4.1437,6.1171,0;
Duplicates	ChEBI189518_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189518_s0_t0.sdf