CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107151_p7 (7607)

Formula C₂₂H₂₇ClN₃O₂

MW 400.93

InChIKey XPXUMEWYIRREDK-OSTDFCLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.5628

PSA 48.22

MR 123.415

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.83651

PM7_Total_Energy_ev -4475.96992

PM7_Electronic_Energy_ev -37660.12223

PM7_Dipole_Debye 7.45128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.624

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 415.87

PM7_COSMO_Volue_cubic_ang 484.48

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 11.624

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -7.666

PM7_Electronigativity_ev 7.666

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 7.423895401718039

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{S})-2-(hydroxymethyl)indolin-1-yl]ethanone

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

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

InChI 1/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2/p+1/fC22H27ClN3O2/h25H/q+1

InChI_3D 1S/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,16,17,18,14,20,21,22,10,9,12,19,11,13,28,24,25,23,27,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s10;s13;s19;s11s13s19;s15s16s20;s17s18s21;d13;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;s25;/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;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;1.2951,8.0334,0;2.5654,3.7244,0;4.5862,1.6734,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;5.3293,2.3426,0;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;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;4.9208,1.3018,0;4.2516,2.0449,0;5.8048,2.1881,0;1.0851,4.6321,0;

Duplicates CHEMBL107151_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p7.sdf

Formula	C₂₂H₂₇ClN₃O₂
MW	400.93
InChIKey	XPXUMEWYIRREDK-OSTDFCLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.5628
PSA	48.22
MR	123.415
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.83651
PM7_Total_Energy_ev	-4475.96992
PM7_Electronic_Energy_ev	-37660.12223
PM7_Dipole_Debye	7.45128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.624
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	415.87
PM7_COSMO_Volue_cubic_ang	484.48
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	11.624
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-7.666
PM7_Electronigativity_ev	7.666
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	7.423895401718039
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{S})-2-(hydroxymethyl)indolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)CO
Canonical_SMILES	OC[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)Cl)cccc2
InChI	1/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2/p+1/fC22H27ClN3O2/h25H/q+1
InChI_3D	1S/C22H26ClN3O2/c23-19-7-5-17(6-8-19)14-24-9-11-25(12-10-24)15-22(28)26-20(16-27)13-18-3-1-2-4-21(18)26/h1-8,20,27H,9-16H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,16,17,18,14,20,21,22,10,9,12,19,11,13,28,24,25,23,27,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s10;s13;s19;s11s13s19;s15s16s20;s17s18s21;d13;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s27;s25;/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;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;1.2951,8.0334,0;2.5654,3.7244,0;4.5862,1.6734,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;5.3293,2.3426,0;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;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;4.9208,1.3018,0;4.2516,2.0449,0;5.8048,2.1881,0;1.0851,4.6321,0;
Duplicates	CHEMBL107151_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107151_p7.sdf