CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198753_m1_s0_p7 (2541685)

Formula C₂₄H₂₇ClN₂O₄

MW 442.94

InChIKey GRTCZSOUEJNVFK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.4871

PSA 72.56

MR 129.04

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.85281

PM7_Total_Energy_ev -5129.67457

PM7_Electronic_Energy_ev -42059.50135

PM7_Dipole_Debye 15.81582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 451.79

PM7_COSMO_Volue_cubic_ang 523.61

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 3.6035772740653518

OPENEYE_Name (1~{S},3~{R})-1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)C[NH+]4CCC(C4)C(=O)[O-]

Canonical_SMILES CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)C[N@H+]1CC[C@H](C1)C(=O)O)C

InChI 1/C24H27ClN2O4/c1-15(2)30-22-8-7-18(11-20(22)25)23-12-21(26-31-23)17-5-3-16(4-6-17)13-27-10-9-19(14-27)24(28)29/h3-8,11,15,19,23H,9-10,12-14H2,1-2H3,(H,28,29)/f/h27H

InChI_3D 1S/C24H27ClN2O4/c1-15(2)30-22-8-7-18(11-20(22)25)23-12-21(26-31-23)17-5-3-16(4-6-17)13-27-10-9-19(14-27)24(28)29/h3-8,11,15,19,23H,9-10,12-14H2,1-2H3,(H,28,29)/p+1/t19-,23+/m1/s1

AuxInfo 1/1/N:21,22,4,5,1,2,3,6,16,17,7,15,23,18,24,10,8,9,20,12,13,11,19,14,31,25,26,27,28,30,29/E:(1,2)(3,4)(5,6)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;s16;;s9s15;s14s16s18;;;s10;s21s22;d13;s17s18s23;s14;d14;s19s25;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-2.0298,1.1327,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.9454,.7305,0;-1.3274,-.4539,0;1.5883,-.8097,0;-1.2203,.5456,0;2.768,-2.4376,0;-3.0525,-.269,0;-2.2441,-.8662,0;1.0015,0,0;6.3747,-6.801,0;;3.7175,-6.1439,0;3.5154,-5.1646,0;5.1258,-5.3394,0;-.3065,.9518,0;4.7131,-6.252,0;-5.5802,.5125,0;-5.366,-.8854,0;3.3548,-3.2473,0;-4.7742,-.0793,0;1.3133,.9518,0;4.3818,-4.6643,0;7.1212,-6.1356,0;6.5778,-7.7802,0;.5008,1.5426,0;-3.9681,-.6711,0;-2.3506,-1.8605,0;2.7859,-.2467,0;.6804,-1.7726,0;-1.9765,1.6299,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.3489,1.0258,0;-.9226,-.7474,0;.0518,-.4973,0;-.4893,-.1031,0;3.7153,-6.6439,0;3.2199,-6.1936,0;3.0393,-5.3172,0;3.3129,-4.7074,0;5.4215,-4.9362,0;5.5575,-5.5916,0;-.5571,1.3845,0;4.6071,-6.7406,0;-5.2843,.9156,0;-5.8761,.1095,0;-5.9833,.8084,0;-5.769,-.5895,0;-4.963,-1.1813,0;-5.6619,-1.2884,0;3.7597,-2.9539,0;2.95,-3.5407,0;-4.4783,.3237,0;4.7542,-4.3307,0;

Duplicates CHEMBL5198753_m1_s0_p7;CHEMBL5222437_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p7.sdf

Formula	C₂₄H₂₇ClN₂O₄
MW	442.94
InChIKey	GRTCZSOUEJNVFK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.4871
PSA	72.56
MR	129.04
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.85281
PM7_Total_Energy_ev	-5129.67457
PM7_Electronic_Energy_ev	-42059.50135
PM7_Dipole_Debye	15.81582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	451.79
PM7_COSMO_Volue_cubic_ang	523.61
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	3.6035772740653518
OPENEYE_Name	(1~{S},3~{R})-1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)C[NH+]4CCC(C4)C(=O)[O-]
Canonical_SMILES	CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)C[N@H+]1CC[C@H](C1)C(=O)O)C
InChI	1/C24H27ClN2O4/c1-15(2)30-22-8-7-18(11-20(22)25)23-12-21(26-31-23)17-5-3-16(4-6-17)13-27-10-9-19(14-27)24(28)29/h3-8,11,15,19,23H,9-10,12-14H2,1-2H3,(H,28,29)/f/h27H
InChI_3D	1S/C24H27ClN2O4/c1-15(2)30-22-8-7-18(11-20(22)25)23-12-21(26-31-23)17-5-3-16(4-6-17)13-27-10-9-19(14-27)24(28)29/h3-8,11,15,19,23H,9-10,12-14H2,1-2H3,(H,28,29)/p+1/t19-,23+/m1/s1
AuxInfo	1/1/N:21,22,4,5,1,2,3,6,16,17,7,15,23,18,24,10,8,9,20,12,13,11,19,14,31,25,26,27,28,30,29/E:(1,2)(3,4)(5,6)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;s16;;s9s15;s14s16s18;;;s10;s21s22;d13;s17s18s23;s14;d14;s19s25;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-2.0298,1.1327,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.9454,.7305,0;-1.3274,-.4539,0;1.5883,-.8097,0;-1.2203,.5456,0;2.768,-2.4376,0;-3.0525,-.269,0;-2.2441,-.8662,0;1.0015,0,0;6.3747,-6.801,0;;3.7175,-6.1439,0;3.5154,-5.1646,0;5.1258,-5.3394,0;-.3065,.9518,0;4.7131,-6.252,0;-5.5802,.5125,0;-5.366,-.8854,0;3.3548,-3.2473,0;-4.7742,-.0793,0;1.3133,.9518,0;4.3818,-4.6643,0;7.1212,-6.1356,0;6.5778,-7.7802,0;.5008,1.5426,0;-3.9681,-.6711,0;-2.3506,-1.8605,0;2.7859,-.2467,0;.6804,-1.7726,0;-1.9765,1.6299,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.3489,1.0258,0;-.9226,-.7474,0;.0518,-.4973,0;-.4893,-.1031,0;3.7153,-6.6439,0;3.2199,-6.1936,0;3.0393,-5.3172,0;3.3129,-4.7074,0;5.4215,-4.9362,0;5.5575,-5.5916,0;-.5571,1.3845,0;4.6071,-6.7406,0;-5.2843,.9156,0;-5.8761,.1095,0;-5.9833,.8084,0;-5.769,-.5895,0;-4.963,-1.1813,0;-5.6619,-1.2884,0;3.7597,-2.9539,0;2.95,-3.5407,0;-4.4783,.3237,0;4.7542,-4.3307,0;
Duplicates	CHEMBL5198753_m1_s0_p7;CHEMBL5222437_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p7.sdf