CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198753_m1_s0_p0 (2541684)

Formula C₂₄H₂₆ClN₂O₄

MW 441.93

InChIKey GRTCZSOUEJNVFK-IJRUAZRDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.2729

PSA 71.36

MR 128.077

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.24913

PM7_Total_Energy_ev -5119.20904

PM7_Electronic_Energy_ev -41313.34892

PM7_Dipole_Debye 34.9169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.592

PM7_LUMO_Energy_ev 0.829

PM7_COSMO_Area_square_ang 458

PM7_COSMO_Volue_cubic_ang 524.5

PM7_Electron_Affinity_ev -0.829

PM7_Ionization_Energy_ev 4.592

PM7_Energy_Gap_ev 5.421

PM7_Global_Hardness_ev 2.7105

PM7_Global_Softness_ev 0.3689356207341819

PM7_Chemical_Potential_ev -1.8815

PM7_Electronigativity_ev 1.8815

PM7_Back_Donation_Energy_ev -0.677625

PM7_Electrophilicity_ev 0.65302384246449

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)CN4CCC(C4)C(=O)[O-]

Canonical_SMILES CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)CN1CC[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)/p-1/fC24H26ClN2O4/q-1

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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.8526,-4.3095,0;;4.439,-5.6008,0;3.6332,-5.0087,0;4.9462,-4.0602,0;-.3065,.9518,0;5.2508,-5.0143,0;-5.5802,.5125,0;-5.366,-.8854,0;3.3548,-3.2473,0;-4.7742,-.0793,0;1.3133,.9518,0;3.9416,-4.057,0;6.9615,-3.3154,0;7.6591,-4.9008,0;.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;4.7722,-5.9735,0;4.1028,-5.9708,0;3.3817,-5.4409,0;3.1767,-4.8047,0;4.8959,-3.5627,0;5.4358,-3.9584,0;-.5571,1.3845,0;5.4993,-5.4482,0;-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;

Duplicates CHEMBL5198753_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p0.sdf

Formula	C₂₄H₂₆ClN₂O₄
MW	441.93
InChIKey	GRTCZSOUEJNVFK-IJRUAZRDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.2729
PSA	71.36
MR	128.077
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.24913
PM7_Total_Energy_ev	-5119.20904
PM7_Electronic_Energy_ev	-41313.34892
PM7_Dipole_Debye	34.9169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.592
PM7_LUMO_Energy_ev	0.829
PM7_COSMO_Area_square_ang	458
PM7_COSMO_Volue_cubic_ang	524.5
PM7_Electron_Affinity_ev	-0.829
PM7_Ionization_Energy_ev	4.592
PM7_Energy_Gap_ev	5.421
PM7_Global_Hardness_ev	2.7105
PM7_Global_Softness_ev	0.3689356207341819
PM7_Chemical_Potential_ev	-1.8815
PM7_Electronigativity_ev	1.8815
PM7_Back_Donation_Energy_ev	-0.677625
PM7_Electrophilicity_ev	0.65302384246449
OPENEYE_Name	(1~{S},3~{R})-1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)CN4CCC(C4)C(=O)[O-]
Canonical_SMILES	CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)CN1CC[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)/p-1/fC24H26ClN2O4/q-1
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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.8526,-4.3095,0;;4.439,-5.6008,0;3.6332,-5.0087,0;4.9462,-4.0602,0;-.3065,.9518,0;5.2508,-5.0143,0;-5.5802,.5125,0;-5.366,-.8854,0;3.3548,-3.2473,0;-4.7742,-.0793,0;1.3133,.9518,0;3.9416,-4.057,0;6.9615,-3.3154,0;7.6591,-4.9008,0;.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;4.7722,-5.9735,0;4.1028,-5.9708,0;3.3817,-5.4409,0;3.1767,-4.8047,0;4.8959,-3.5627,0;5.4358,-3.9584,0;-.5571,1.3845,0;5.4993,-5.4482,0;-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;
Duplicates	CHEMBL5198753_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198753_m1_s0_p0.sdf