CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106827_p7 (7242)

Formula C₂₂H₂₄ClN₃O₃

MW 413.9

InChIKey PJDHKNHRODMMJT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

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 0.08

logP 2.6551

PSA 65.29

MR 124.025

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.97679

PM7_Total_Energy_ev -4735.84439

PM7_Electronic_Energy_ev -39712.44344

PM7_Dipole_Debye 14.70225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 412.56

PM7_COSMO_Volue_cubic_ang 481.74

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 2.7251636661211127

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

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(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/h25H

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)/p+1/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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-ClHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;.147,8.7882,0;1.881,8.8454,0;.868,1.5138,0;.1138,9.7929,0;1.8478,9.8501,0;1.736,-.0012,0;1.0304,8.3196,0;1.736,1.0058,0;.9641,10.3289,0;4.5863,-.6686,0;3.0028,2.268,0;2.6938,-.3125,0;1.9797,5.852,0;.2458,5.7947,0;2.0129,4.8474,0;.279,4.7902,0;3.2858,.5023,0;1.0634,7.3201,0;2.3337,3.0111,0;2.6938,1.3169,0;1.0964,6.3207,0;1.1627,4.3116,0;4.3785,-1.6468,0;3.981,2.4759,0;5.5374,-.3596,0;.9311,11.3284,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.2772,8.5235,0;2.3217,8.6092,0;.868,2.0138,0;-.3279,10.0271,0;2.2732,10.113,0;3.1268,-.5625,0;2.4904,-.7693,0;2.1342,6.3275,0;2.4748,5.7819,0;-.2435,5.6922,0;.0603,6.259,0;2.5019,4.9514,0;2.2011,4.3842,0;.1218,4.3156,0;-.2159,4.8617,0;3.6573,.8369,0;1.5631,7.3366,0;.5636,7.3037,0;1.9621,2.6765,0;2.7052,3.3457,0;.8533,3.9188,0;

Duplicates CHEMBL106827_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p7.sdf

Formula	C₂₂H₂₄ClN₃O₃
MW	413.9
InChIKey	PJDHKNHRODMMJT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
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	0.08
logP	2.6551
PSA	65.29
MR	124.025
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.97679
PM7_Total_Energy_ev	-4735.84439
PM7_Electronic_Energy_ev	-39712.44344
PM7_Dipole_Debye	14.70225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	412.56
PM7_COSMO_Volue_cubic_ang	481.74
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	2.7251636661211127
OPENEYE_Name	(2~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]indoline-2-carboxylate
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(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/h25H
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)/p+1/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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-ClHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;.147,8.7882,0;1.881,8.8454,0;.868,1.5138,0;.1138,9.7929,0;1.8478,9.8501,0;1.736,-.0012,0;1.0304,8.3196,0;1.736,1.0058,0;.9641,10.3289,0;4.5863,-.6686,0;3.0028,2.268,0;2.6938,-.3125,0;1.9797,5.852,0;.2458,5.7947,0;2.0129,4.8474,0;.279,4.7902,0;3.2858,.5023,0;1.0634,7.3201,0;2.3337,3.0111,0;2.6938,1.3169,0;1.0964,6.3207,0;1.1627,4.3116,0;4.3785,-1.6468,0;3.981,2.4759,0;5.5374,-.3596,0;.9311,11.3284,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.2772,8.5235,0;2.3217,8.6092,0;.868,2.0138,0;-.3279,10.0271,0;2.2732,10.113,0;3.1268,-.5625,0;2.4904,-.7693,0;2.1342,6.3275,0;2.4748,5.7819,0;-.2435,5.6922,0;.0603,6.259,0;2.5019,4.9514,0;2.2011,4.3842,0;.1218,4.3156,0;-.2159,4.8617,0;3.6573,.8369,0;1.5631,7.3366,0;.5636,7.3037,0;1.9621,2.6765,0;2.7052,3.3457,0;.8533,3.9188,0;
Duplicates	CHEMBL106827_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106827_p7.sdf