CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188179_s0 (2530134)

Formula C₁₉H₁₆ClNO₄

MW 357.79

InChIKey WSQMUKYCAAZFHI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 2.55

logP 3.9656

PSA 70.75

MR 101.028

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.92887

PM7_Total_Energy_ev -4184.02885

PM7_Electronic_Energy_ev -30394.12449

PM7_Dipole_Debye 5.6576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 352.53

PM7_COSMO_Volue_cubic_ang 395.04

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 2.8046475147155

OPENEYE_Name 2-[(3~{S})-1-(5-chloro-9-oxo-xanthen-3-yl)pyrrolidin-3-yl]acetic acid

SMILES c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N4CCC(C4)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1CCN(C1)c1ccc2c(c1)oc1c(c2=O)cccc1Cl

InChI 1/C19H16ClNO4/c20-15-3-1-2-14-18(24)13-5-4-12(9-16(13)25-19(14)15)21-7-6-11(10-21)8-17(22)23/h1-5,9,11H,6-8,10H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H16ClNO4/c20-15-3-1-2-14-18(24)13-5-4-12(9-16(13)25-19(14)15)21-7-6-11(10-21)8-17(22)23/h1-5,9,11H,6-8,10H2,(H,22,23)/t11-/m0/s1

AuxInfo 1/1/N:1,2,5,4,3,15,16,19,6,17,18,9,8,7,12,10,14,13,11,25,20,22,24,21,23/E:(22,23)/F:1,2,5,4,3,15,16,19,6,17,18,9,8,7,12,10,14,13,11,25,20,24,22,21,23/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;;s15;;s15s17;s14s18;s9s16s17;d13;d14;s10s11;s14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;/rC:-1.2509,7.5578,0;-.3758,7.0624,0;1.37,4.0594,0;1.3708,3.0492,0;-2.1206,7.0527,0;-.3731,3.0462,0;-.3791,6.0568,0;.4955,4.5552,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-2.115,6.0523,0;.4937,5.5629,0;3.6905,-.5761,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;1.357,6.0674,0;3.998,-1.5276,0;-1.2443,4.5505,0;4.3608,.166,0;-2.9799,5.5504,0;-1.2536,8.0578,0;.0566,7.3135,0;1.8019,4.3112,0;1.8043,2.8,0;-2.5546,7.3009,0;-.8058,2.7955,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.6079,-.8555,0;2.8174,.1223,0;4.8497,.0612,0;

Duplicates CHEMBL5188179_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188179_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188179_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188179_s0.sdf

Formula	C₁₉H₁₆ClNO₄
MW	357.79
InChIKey	WSQMUKYCAAZFHI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	2.55
logP	3.9656
PSA	70.75
MR	101.028
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.92887
PM7_Total_Energy_ev	-4184.02885
PM7_Electronic_Energy_ev	-30394.12449
PM7_Dipole_Debye	5.6576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	352.53
PM7_COSMO_Volue_cubic_ang	395.04
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	2.8046475147155
OPENEYE_Name	2-[(3~{S})-1-(5-chloro-9-oxo-xanthen-3-yl)pyrrolidin-3-yl]acetic acid
SMILES	c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N4CCC(C4)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1CCN(C1)c1ccc2c(c1)oc1c(c2=O)cccc1Cl
InChI	1/C19H16ClNO4/c20-15-3-1-2-14-18(24)13-5-4-12(9-16(13)25-19(14)15)21-7-6-11(10-21)8-17(22)23/h1-5,9,11H,6-8,10H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H16ClNO4/c20-15-3-1-2-14-18(24)13-5-4-12(9-16(13)25-19(14)15)21-7-6-11(10-21)8-17(22)23/h1-5,9,11H,6-8,10H2,(H,22,23)/t11-/m0/s1
AuxInfo	1/1/N:1,2,5,4,3,15,16,19,6,17,18,9,8,7,12,10,14,13,11,25,20,22,24,21,23/E:(22,23)/F:1,2,5,4,3,15,16,19,6,17,18,9,8,7,12,10,14,13,11,25,20,24,22,21,23/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;;s15;;s15s17;s14s18;s9s16s17;d13;d14;s10s11;s14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;/rC:-1.2509,7.5578,0;-.3758,7.0624,0;1.37,4.0594,0;1.3708,3.0492,0;-2.1206,7.0527,0;-.3731,3.0462,0;-.3791,6.0568,0;.4955,4.5552,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-2.115,6.0523,0;.4937,5.5629,0;3.6905,-.5761,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;1.357,6.0674,0;3.998,-1.5276,0;-1.2443,4.5505,0;4.3608,.166,0;-2.9799,5.5504,0;-1.2536,8.0578,0;.0566,7.3135,0;1.8019,4.3112,0;1.8043,2.8,0;-2.5546,7.3009,0;-.8058,2.7955,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.6079,-.8555,0;2.8174,.1223,0;4.8497,.0612,0;
Duplicates	CHEMBL5188179_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188179_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188179_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188179_s0.sdf