CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185037 (2526795)

Formula C₂₄H₁₇ClFNO₄

MW 437.86

InChIKey OVYZGWPLALYTSV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 5.1083

PSA 70.75

MR 120.666

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.36829

PM7_Total_Energy_ev -5276.79001

PM7_Electronic_Energy_ev -41518.60735

PM7_Dipole_Debye 4.09305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 409.39

PM7_COSMO_Volue_cubic_ang 476.6

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.9675967950374775

OPENEYE_Name (3~{R},4~{S})-1-(5-chloro-9-oxo-xanthen-3-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

SMILES c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N4CC(C(C4)C(=O)O)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)[C@H]1CN(C[C@@H]1C(=O)O)c1ccc2c(c1)oc1c(c2=O)cccc1Cl

InChI 1/C24H17ClFNO4/c25-20-3-1-2-17-22(28)16-9-8-15(10-21(16)31-23(17)20)27-11-18(19(12-27)24(29)30)13-4-6-14(26)7-5-13/h1-10,18-19H,11-12H2,(H,29,30)/f/h29H

InChI_3D 1S/C24H17ClFNO4/c25-20-3-1-2-17-22(28)16-9-8-15(10-21(16)31-23(17)20)27-11-18(19(12-27)24(29)30)13-4-6-14(26)7-5-13/h1-10,18-19H,11-12H2,(H,29,30)/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,9,4,5,7,8,6,3,10,21,22,13,17,14,12,11,23,24,18,15,19,16,20,31,30,25,26,27,29,28/E:(4,5)(6,7)(29,30)/F:1,2,9,4,5,7,8,6,3,10,21,22,13,17,14,12,11,23,24,18,15,19,16,20,31,30,25,26,29,27,28/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s3;s4d5;s6d10;s10d12;d11;s7d8;d9s16;s11s12;;;;s13s21;s20s22s23;s14s21s22;d19;d20;s15s16;s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s29;/rC:-1.2509,7.5578,0;-.3758,7.0624,0;1.37,4.0594,0;-2.0203,-1.3123,0;-2.3781,.3854,0;1.3708,3.0492,0;-3.0039,-1.5196,0;-3.3617,.1782,0;-2.1206,7.0527,0;-.3731,3.0462,0;-.3791,6.0568,0;.4955,4.5552,0;-1.7124,-.3609,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-3.6796,-.7754,0;-2.115,6.0523,0;.4937,5.5629,0;2.7127,-.3666,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;1.357,6.0674,0;3.0202,-1.3182,0;-1.2443,4.5505,0;3.383,.3755,0;-4.6581,-.9816,0;-2.9799,5.5504,0;-1.2536,8.0578,0;.0566,7.3135,0;1.8019,4.3112,0;-1.6859,-1.684,0;-2.2221,.8605,0;1.8043,2.8,0;-3.1579,-1.9953,0;-3.6945,.5513,0;-2.5546,7.3009,0;-.8058,2.7955,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;3.8719,.2707,0;

Duplicates CHEMBL5185037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185037.sdf

Formula	C₂₄H₁₇ClFNO₄
MW	437.86
InChIKey	OVYZGWPLALYTSV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	5.1083
PSA	70.75
MR	120.666
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.36829
PM7_Total_Energy_ev	-5276.79001
PM7_Electronic_Energy_ev	-41518.60735
PM7_Dipole_Debye	4.09305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	409.39
PM7_COSMO_Volue_cubic_ang	476.6
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.9675967950374775
OPENEYE_Name	(3~{R},4~{S})-1-(5-chloro-9-oxo-xanthen-3-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N4CC(C(C4)C(=O)O)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)[C@H]1CN(C[C@@H]1C(=O)O)c1ccc2c(c1)oc1c(c2=O)cccc1Cl
InChI	1/C24H17ClFNO4/c25-20-3-1-2-17-22(28)16-9-8-15(10-21(16)31-23(17)20)27-11-18(19(12-27)24(29)30)13-4-6-14(26)7-5-13/h1-10,18-19H,11-12H2,(H,29,30)/f/h29H
InChI_3D	1S/C24H17ClFNO4/c25-20-3-1-2-17-22(28)16-9-8-15(10-21(16)31-23(17)20)27-11-18(19(12-27)24(29)30)13-4-6-14(26)7-5-13/h1-10,18-19H,11-12H2,(H,29,30)/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,9,4,5,7,8,6,3,10,21,22,13,17,14,12,11,23,24,18,15,19,16,20,31,30,25,26,27,29,28/E:(4,5)(6,7)(29,30)/F:1,2,9,4,5,7,8,6,3,10,21,22,13,17,14,12,11,23,24,18,15,19,16,20,31,30,25,26,29,27,28/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s3;s4d5;s6d10;s10d12;d11;s7d8;d9s16;s11s12;;;;s13s21;s20s22s23;s14s21s22;d19;d20;s15s16;s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s29;/rC:-1.2509,7.5578,0;-.3758,7.0624,0;1.37,4.0594,0;-2.0203,-1.3123,0;-2.3781,.3854,0;1.3708,3.0492,0;-3.0039,-1.5196,0;-3.3617,.1782,0;-2.1206,7.0527,0;-.3731,3.0462,0;-.3791,6.0568,0;.4955,4.5552,0;-1.7124,-.3609,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-3.6796,-.7754,0;-2.115,6.0523,0;.4937,5.5629,0;2.7127,-.3666,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;1.357,6.0674,0;3.0202,-1.3182,0;-1.2443,4.5505,0;3.383,.3755,0;-4.6581,-.9816,0;-2.9799,5.5504,0;-1.2536,8.0578,0;.0566,7.3135,0;1.8019,4.3112,0;-1.6859,-1.684,0;-2.2221,.8605,0;1.8043,2.8,0;-3.1579,-1.9953,0;-3.6945,.5513,0;-2.5546,7.3009,0;-.8058,2.7955,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;3.8719,.2707,0;
Duplicates	CHEMBL5185037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185037.sdf