CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191023 (104887)

Formula C₂₂H₁₇ClFNO₄

MW 413.83

InChIKey MWBNCZHVEXULBD-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.8515

PSA 75.63

MR 107.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.97307

PM7_Total_Energy_ev -5031.41077

PM7_Electronic_Energy_ev -40733.43507

PM7_Dipole_Debye 4.9608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 366.49

PM7_COSMO_Volue_cubic_ang 471.51

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 3.434662438910868

OPENEYE_Name 4-[(1~{S})-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(C)NC(=O)c2cc(ccc2Oc3ccc(cc3)F)Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)Oc1ccc(cc1)F

InChI 1/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1

AuxInfo 1/1/N:21,3,4,1,2,10,8,9,5,6,7,11,22,14,12,18,17,15,13,16,19,20,29,28,23,24,25,26,27/E:(2,3)(4,5)(7,8)(9,10)(27,28)/F:21,3,4,1,2,10,8,9,5,6,7,11,22,14,12,18,17,15,13,16,19,20,29,28,23,24,26,25,27/E:(2,3)(4,5)(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;s1d2;s11;s3d4;s5d6;s7d13;s8d9;s10d11;s13;s12;;s14s21;s19s22;d19;d20;s20;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9773,5.8794,0;4.112,7.3832,0;1.7357,7.0117,0;5.8486,6.3808,0;4.9833,7.8846,0;.8659,7.5156,0;-.0038,6.0143,0;;.866,5.5104,0;0,2.0104,0;4.1135,6.3832,0;1.7314,6.0117,0;5.856,7.3859,0;-.0082,7.0194,0;.866,4.5104,0;0,-1,0;-1,3.0104,0;0,3.0104,0;0,4.0104,0;1.7321,4.0104,0;-.866,-1.5,0;.866,-1.5,0;2.5967,5.5104,0;6.7227,7.8846,0;-.8735,7.5207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9759,5.3794,0;3.679,7.6332,0;2.1694,7.2604,0;6.2805,6.1289,0;4.9825,8.3846,0;.8681,8.0156,0;-.4364,5.7636,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.866,-2,0;

Duplicates ChEBI191023

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191023.sdf

Formula	C₂₂H₁₇ClFNO₄
MW	413.83
InChIKey	MWBNCZHVEXULBD-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.8515
PSA	75.63
MR	107.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.97307
PM7_Total_Energy_ev	-5031.41077
PM7_Electronic_Energy_ev	-40733.43507
PM7_Dipole_Debye	4.9608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	366.49
PM7_COSMO_Volue_cubic_ang	471.51
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	3.434662438910868
OPENEYE_Name	4-[(1~{S})-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)NC(=O)c2cc(ccc2Oc3ccc(cc3)F)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)Oc1ccc(cc1)F
InChI	1/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
AuxInfo	1/1/N:21,3,4,1,2,10,8,9,5,6,7,11,22,14,12,18,17,15,13,16,19,20,29,28,23,24,25,26,27/E:(2,3)(4,5)(7,8)(9,10)(27,28)/F:21,3,4,1,2,10,8,9,5,6,7,11,22,14,12,18,17,15,13,16,19,20,29,28,23,24,26,25,27/E:(2,3)(4,5)(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;s1d2;s11;s3d4;s5d6;s7d13;s8d9;s10d11;s13;s12;;s14s21;s19s22;d19;d20;s20;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9773,5.8794,0;4.112,7.3832,0;1.7357,7.0117,0;5.8486,6.3808,0;4.9833,7.8846,0;.8659,7.5156,0;-.0038,6.0143,0;;.866,5.5104,0;0,2.0104,0;4.1135,6.3832,0;1.7314,6.0117,0;5.856,7.3859,0;-.0082,7.0194,0;.866,4.5104,0;0,-1,0;-1,3.0104,0;0,3.0104,0;0,4.0104,0;1.7321,4.0104,0;-.866,-1.5,0;.866,-1.5,0;2.5967,5.5104,0;6.7227,7.8846,0;-.8735,7.5207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9759,5.3794,0;3.679,7.6332,0;2.1694,7.2604,0;6.2805,6.1289,0;4.9825,8.3846,0;.8681,8.0156,0;-.4364,5.7636,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;.866,-2,0;
Duplicates	ChEBI191023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191023.sdf