CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106827_p0 (7241)

Formula C₂₂H₂₄ClN₃O₃

MW 413.9

InChIKey PJDHKNHRODMMJT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 2.4409

PSA 64.09

MR 123.062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.70029

PM7_Total_Energy_ev -4736.88329

PM7_Electronic_Energy_ev -39766.17272

PM7_Dipole_Debye 5.00807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 414.17

PM7_COSMO_Volue_cubic_ang 486.25

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.3114756652459394

OPENEYE_Name (2~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]indoline-2-carboxylic acid

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl)cccc2

InChI 1/C22H24ClN3O3/c23-18-7-5-16(6-8-18)14-24-9-11-25(12-10-24)15-21(27)26-19-4-2-1-3-17(19)13-20(26)22(28)29/h1-8,20H,9-15H2,(H,28,29)/f/h28H

InChI_3D 1S/C22H24ClN3O3/c23-18-7-5-16(6-8-18)14-24-9-11-25(12-10-24)15-21(27)26-19-4-2-1-3-17(19)13-20(26)22(28)29/h1-8,20H,9-15H2,(H,28,29)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,16,17,18,19,15,21,22,10,9,12,11,20,14,13,29,24,25,23,27,26,28/E:(5,6)(7,8)(9,10)(11,12)(28,29)/F:1,2,3,6,4,5,7,8,16,17,18,19,15,21,22,10,9,12,11,20,14,13,29,24,25,23,27,28,26/E:(5,6)(7,8)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s9;;;s16;s17;s13s15;s10;s14;s11s14s20;s16s17s21;s18s19s22;d13;d14;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;/rC:;0,1.0058,0;.868,-.4978,0;-.7071,7.6845,0;-1.9964,6.5236,0;.868,1.5138,0;-1.3797,8.4316,0;-2.669,7.2706,0;1.736,-.0012,0;-1.0189,6.7344,0;1.736,1.0058,0;-2.3641,8.2284,0;4.5863,-.6686,0;3.0028,2.268,0;2.6938,-.3125,0;.0078,4.2979,0;1.297,5.4587,0;.6803,3.551,0;1.9695,4.7118,0;3.2858,.5023,0;-.3497,5.9912,0;2.3337,3.0111,0;2.6938,1.3169,0;.3194,5.2481,0;1.6645,3.7542,0;4.3785,-1.6468,0;3.981,2.4759,0;5.5374,-.3596,0;-3.0332,8.9715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.2179,7.7878,0;-2.1502,6.0478,0;.868,2.0138,0;-1.2238,8.9066,0;-3.1578,7.1652,0;3.1268,-.5625,0;2.4904,-.7693,0;-.4333,4.5334,0;-.3004,3.9042,0;1.7208,5.7241,0;1.1088,5.922,0;.2558,3.2868,0;.8659,3.0867,0;2.4119,4.4788,0;2.2766,5.1064,0;3.6573,.8369,0;-.7213,5.6567,0;.0219,6.3258,0;2.7052,3.3457,0;1.9621,2.6765,0;5.6413,.1295,0;

Duplicates CHEMBL106827_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p0.sdf

Formula	C₂₂H₂₄ClN₃O₃
MW	413.9
InChIKey	PJDHKNHRODMMJT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	2.4409
PSA	64.09
MR	123.062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.70029
PM7_Total_Energy_ev	-4736.88329
PM7_Electronic_Energy_ev	-39766.17272
PM7_Dipole_Debye	5.00807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	414.17
PM7_COSMO_Volue_cubic_ang	486.25
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.3114756652459394
OPENEYE_Name	(2~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]indoline-2-carboxylic acid
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl)cccc2
InChI	1/C22H24ClN3O3/c23-18-7-5-16(6-8-18)14-24-9-11-25(12-10-24)15-21(27)26-19-4-2-1-3-17(19)13-20(26)22(28)29/h1-8,20H,9-15H2,(H,28,29)/f/h28H
InChI_3D	1S/C22H24ClN3O3/c23-18-7-5-16(6-8-18)14-24-9-11-25(12-10-24)15-21(27)26-19-4-2-1-3-17(19)13-20(26)22(28)29/h1-8,20H,9-15H2,(H,28,29)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,16,17,18,19,15,21,22,10,9,12,11,20,14,13,29,24,25,23,27,26,28/E:(5,6)(7,8)(9,10)(11,12)(28,29)/F:1,2,3,6,4,5,7,8,16,17,18,19,15,21,22,10,9,12,11,20,14,13,29,24,25,23,27,28,26/E:(5,6)(7,8)(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s9;;;s16;s17;s13s15;s10;s14;s11s14s20;s16s17s21;s18s19s22;d13;d14;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;/rC:;0,1.0058,0;.868,-.4978,0;-.7071,7.6845,0;-1.9964,6.5236,0;.868,1.5138,0;-1.3797,8.4316,0;-2.669,7.2706,0;1.736,-.0012,0;-1.0189,6.7344,0;1.736,1.0058,0;-2.3641,8.2284,0;4.5863,-.6686,0;3.0028,2.268,0;2.6938,-.3125,0;.0078,4.2979,0;1.297,5.4587,0;.6803,3.551,0;1.9695,4.7118,0;3.2858,.5023,0;-.3497,5.9912,0;2.3337,3.0111,0;2.6938,1.3169,0;.3194,5.2481,0;1.6645,3.7542,0;4.3785,-1.6468,0;3.981,2.4759,0;5.5374,-.3596,0;-3.0332,8.9715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.2179,7.7878,0;-2.1502,6.0478,0;.868,2.0138,0;-1.2238,8.9066,0;-3.1578,7.1652,0;3.1268,-.5625,0;2.4904,-.7693,0;-.4333,4.5334,0;-.3004,3.9042,0;1.7208,5.7241,0;1.1088,5.922,0;.2558,3.2868,0;.8659,3.0867,0;2.4119,4.4788,0;2.2766,5.1064,0;3.6573,.8369,0;-.7213,5.6567,0;.0219,6.3258,0;2.7052,3.3457,0;1.9621,2.6765,0;5.6413,.1295,0;
Duplicates	CHEMBL106827_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p0.sdf