CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107631_p7 (8156)

Formula C₂₃H₂₇ClN₃O₃

MW 428.94

InChIKey FZEKBTQTBQVMTK-SNSHPWMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.7435

PSA 54.29

MR 128.345

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.05269

PM7_Total_Energy_ev -4894.07544

PM7_Electronic_Energy_ev -42594.49614

PM7_Dipole_Debye 10.07846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -3.669

PM7_COSMO_Area_square_ang 437.6

PM7_COSMO_Volue_cubic_ang 506.86

PM7_Electron_Affinity_ev 3.669

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -7.6505

PM7_Electronigativity_ev 7.6505

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 7.350263751098832

OPENEYE_Name methyl (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)OC

Canonical_SMILES COC(=O)[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)Cl)cccc2

InChI 1/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3/p+1/fC23H27ClN3O3/h26H/q+1

InChI_3D 1S/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:21,1,2,3,6,4,5,7,8,16,17,18,19,15,22,23,10,9,12,11,20,14,13,30,25,26,24,28,27,29/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s9;;;s16;s17;s13s15;;s10;s14;s11s14s20;s16s17s22;s18s19s23;d13;d14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1958,11.0422,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;5.188,-.1156,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL107631_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p7.sdf

Formula	C₂₃H₂₇ClN₃O₃
MW	428.94
InChIKey	FZEKBTQTBQVMTK-SNSHPWMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.7435
PSA	54.29
MR	128.345
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.05269
PM7_Total_Energy_ev	-4894.07544
PM7_Electronic_Energy_ev	-42594.49614
PM7_Dipole_Debye	10.07846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-3.669
PM7_COSMO_Area_square_ang	437.6
PM7_COSMO_Volue_cubic_ang	506.86
PM7_Electron_Affinity_ev	3.669
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-7.6505
PM7_Electronigativity_ev	7.6505
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	7.350263751098832
OPENEYE_Name	methyl (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)OC
Canonical_SMILES	COC(=O)[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)Cl)cccc2
InChI	1/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3/p+1/fC23H27ClN3O3/h26H/q+1
InChI_3D	1S/C23H26ClN3O3/c1-30-23(29)21-14-18-4-2-3-5-20(18)27(21)22(28)16-26-12-10-25(11-13-26)15-17-6-8-19(24)9-7-17/h2-9,21H,10-16H2,1H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:21,1,2,3,6,4,5,7,8,16,17,18,19,15,22,23,10,9,12,11,20,14,13,30,25,26,24,28,27,29/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;s9;;;s16;s17;s13s15;;s10;s14;s11s14s20;s16s17s22;s18s19s23;d13;d14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1958,11.0422,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;5.188,-.1156,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL107631_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107631_p7.sdf