CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197017_s0_p7 (2539869)

Formula C₂₁H₂₂ClN₂O₄

MW 401.87

InChIKey KWMLDLVVIIPWDV-QSRDRCSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.654

PSA 71.28

MR 113.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.1266

PM7_Total_Energy_ev -4689.61851

PM7_Electronic_Energy_ev -38821.73155

PM7_Dipole_Debye 16.76749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 391.69

PM7_COSMO_Volue_cubic_ang 461.1

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -7.9265

PM7_Electronigativity_ev 7.9265

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 7.896116909639312

OPENEYE_Name (3~{S})-3-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indolin-2-one

SMILES c1ccc2c(c1)C(C(=O)N2C[NH+]3CCOCC3)(CC(=O)c4ccc(cc4)Cl)O

Canonical_SMILES Clc1ccc(cc1)C(=O)C[C@]1(O)c2ccccc2N(C1=O)C[NH+]1CCOCC1

InChI 1/C21H21ClN2O4/c22-16-7-5-15(6-8-16)19(25)13-21(27)17-3-1-2-4-18(17)24(20(21)26)14-23-9-11-28-12-10-23/h1-8,27H,9-14H2/p+1/fC21H22ClN2O4/h23H/q+1

InChI_3D 1S/C21H21ClN2O4/c22-16-7-5-15(6-8-16)19(25)13-21(27)17-3-1-2-4-18(17)24(20(21)26)14-23-9-11-28-12-10-23/h1-8,27H,9-14H2/p+1/t21-/m0/s1

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,15,16,17,18,20,21,9,12,10,11,14,13,19,28,23,22,25,24,27,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s9;;;s15;s16;s10s13;s14s19;;s11s13s21;s15s16s21;d13;d14;s17s18;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s27;s23;/rC:;0,1.0058,0;5.2933,-2.8101,0;3.5583,-2.81,0;.868,-.4978,0;.868,1.5138,0;5.2932,-3.8153,0;3.5582,-3.8152,0;4.4258,-2.3126,0;1.736,-.0012,0;1.736,1.0058,0;4.4257,-4.323,0;3.2858,.5023,0;4.4258,-1.3126,0;3.5048,4.9316,0;4.4256,3.4611,0;4.3567,5.4651,0;5.2776,3.9946,0;2.6938,-.3125,0;3.5598,-.8125,0;3.0028,2.268,0;2.6938,1.3169,0;3.5436,3.9323,0;4.2858,.5024,0;5.2919,-.8126,0;5.2474,4.9993,0;1.9819,-1.9112,0;4.4257,-5.323,0;-.4327,-.2506,0;-.4337,1.2545,0;5.7259,-2.5595,0;3.1256,-2.5594,0;.8677,-.9978,0;.868,2.0138,0;5.727,-4.064,0;3.1245,-4.0639,0;3.016,4.8262,0;3.3166,5.3948,0;4.7602,3.0896,0;4.1174,3.0674,0;4.0211,5.8357,0;4.6626,5.8606,0;5.767,4.0972,0;5.4644,3.5309,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.5273,2.4225,0;3.4783,2.1135,0;1.4846,-1.9634,0;3.0483,4.0009,0;

Duplicates CHEMBL5197017_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197017_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197017_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197017_s0_p7.sdf

Formula	C₂₁H₂₂ClN₂O₄
MW	401.87
InChIKey	KWMLDLVVIIPWDV-QSRDRCSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.654
PSA	71.28
MR	113.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.1266
PM7_Total_Energy_ev	-4689.61851
PM7_Electronic_Energy_ev	-38821.73155
PM7_Dipole_Debye	16.76749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	391.69
PM7_COSMO_Volue_cubic_ang	461.1
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-7.9265
PM7_Electronigativity_ev	7.9265
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	7.896116909639312
OPENEYE_Name	(3~{S})-3-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indolin-2-one
SMILES	c1ccc2c(c1)C(C(=O)N2C[NH+]3CCOCC3)(CC(=O)c4ccc(cc4)Cl)O
Canonical_SMILES	Clc1ccc(cc1)C(=O)C[C@]1(O)c2ccccc2N(C1=O)C[NH+]1CCOCC1
InChI	1/C21H21ClN2O4/c22-16-7-5-15(6-8-16)19(25)13-21(27)17-3-1-2-4-18(17)24(20(21)26)14-23-9-11-28-12-10-23/h1-8,27H,9-14H2/p+1/fC21H22ClN2O4/h23H/q+1
InChI_3D	1S/C21H21ClN2O4/c22-16-7-5-15(6-8-16)19(25)13-21(27)17-3-1-2-4-18(17)24(20(21)26)14-23-9-11-28-12-10-23/h1-8,27H,9-14H2/p+1/t21-/m0/s1
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,15,16,17,18,20,21,9,12,10,11,14,13,19,28,23,22,25,24,27,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s9;;;s15;s16;s10s13;s14s19;;s11s13s21;s15s16s21;d13;d14;s17s18;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s21;s27;s23;/rC:;0,1.0058,0;5.2933,-2.8101,0;3.5583,-2.81,0;.868,-.4978,0;.868,1.5138,0;5.2932,-3.8153,0;3.5582,-3.8152,0;4.4258,-2.3126,0;1.736,-.0012,0;1.736,1.0058,0;4.4257,-4.323,0;3.2858,.5023,0;4.4258,-1.3126,0;3.5048,4.9316,0;4.4256,3.4611,0;4.3567,5.4651,0;5.2776,3.9946,0;2.6938,-.3125,0;3.5598,-.8125,0;3.0028,2.268,0;2.6938,1.3169,0;3.5436,3.9323,0;4.2858,.5024,0;5.2919,-.8126,0;5.2474,4.9993,0;1.9819,-1.9112,0;4.4257,-5.323,0;-.4327,-.2506,0;-.4337,1.2545,0;5.7259,-2.5595,0;3.1256,-2.5594,0;.8677,-.9978,0;.868,2.0138,0;5.727,-4.064,0;3.1245,-4.0639,0;3.016,4.8262,0;3.3166,5.3948,0;4.7602,3.0896,0;4.1174,3.0674,0;4.0211,5.8357,0;4.6626,5.8606,0;5.767,4.0972,0;5.4644,3.5309,0;3.3098,-1.2455,0;3.8098,-.3795,0;2.5273,2.4225,0;3.4783,2.1135,0;1.4846,-1.9634,0;3.0483,4.0009,0;
Duplicates	CHEMBL5197017_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197017_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197017_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197017_s0_p7.sdf