CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106067_p7 (6362)

Formula C₂₂H₂₇ClN₃O

MW 384.93

InChIKey QQBINOQKHPXQEW-RRHALNLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.5904

PSA 27.99

MR 122.253

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.82886

PM7_Total_Energy_ev -4180.67389

PM7_Electronic_Energy_ev -35014.89742

PM7_Dipole_Debye 7.50439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.63

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 407

PM7_COSMO_Volue_cubic_ang 474.27

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 10.63

PM7_Energy_Gap_ev 6.658

PM7_Global_Hardness_ev 3.329

PM7_Global_Softness_ev 0.30039050765995795

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -0.83225

PM7_Electrophilicity_ev 8.00609807750075

OPENEYE_Name 2-[(1~{S},3~{R},4~{S})-4-[(4-chlorophenyl)methyl]-3-methyl-piperazin-4-ium-1-yl]-1-indolin-1-yl-ethanone

SMILES c1ccc2c(c1)CCN2C(=O)CN3CC[NH+](C(C3)C)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C[N@H+]1CCN(C[C@H]1C)CC(=O)N1CCc2c1cccc2

InChI 1/C22H26ClN3O/c1-17-14-24(12-13-25(17)15-18-6-8-20(23)9-7-18)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3/p+1/fC22H27ClN3O/h25H/q+1

InChI_3D 1S/C22H26ClN3O/c1-17-14-24(12-13-25(17)15-18-6-8-20(23)9-7-18)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:20,1,2,3,6,4,5,7,8,14,15,16,17,18,21,22,19,10,9,12,11,13,27,24,25,23,26/E:(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;s16;;s18;s19;s10;s13;s11s13s15;s16s18s22;s17s19s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.0793,8.5224,0;-.6547,8.4652,0;.868,1.5138,0;1.0462,9.5271,0;-.6879,9.4699,0;1.736,-.0012,0;.2287,7.9966,0;1.736,1.0058,0;.1624,10.0059,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;1.9762,4.7044,0;1.3036,5.4514,0;.687,3.5436,0;.0144,4.2905,0;-1.5339,5.1061,0;.2617,6.9971,0;2.3337,3.0111,0;2.6938,1.3169,0;1.6645,3.7542,0;.3194,5.2481,0;3.981,2.4759,0;.1294,11.0054,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.52,8.2862,0;-1.0789,8.2004,0;.868,2.0138,0;1.4715,9.79,0;-1.1296,9.7041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.4172,4.4689,0;2.2843,5.0982,0;1.7281,5.7155,0;1.1181,5.9157,0;.2632,3.2782,0;.8751,3.0804,0;-.2927,3.8959,0;-1.3009,5.5485,0;-1.7669,4.6638,0;-1.9763,5.3392,0;-.238,6.9806,0;.7614,7.0136,0;2.7052,3.3457,0;1.9621,2.6765,0;-.1758,5.3167,0;

Duplicates CHEMBL106067_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106067_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106067_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106067_p7.sdf

Formula	C₂₂H₂₇ClN₃O
MW	384.93
InChIKey	QQBINOQKHPXQEW-RRHALNLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.5904
PSA	27.99
MR	122.253
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.82886
PM7_Total_Energy_ev	-4180.67389
PM7_Electronic_Energy_ev	-35014.89742
PM7_Dipole_Debye	7.50439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.63
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	407
PM7_COSMO_Volue_cubic_ang	474.27
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	10.63
PM7_Energy_Gap_ev	6.658
PM7_Global_Hardness_ev	3.329
PM7_Global_Softness_ev	0.30039050765995795
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-0.83225
PM7_Electrophilicity_ev	8.00609807750075
OPENEYE_Name	2-[(1~{S},3~{R},4~{S})-4-[(4-chlorophenyl)methyl]-3-methyl-piperazin-4-ium-1-yl]-1-indolin-1-yl-ethanone
SMILES	c1ccc2c(c1)CCN2C(=O)CN3CC[NH+](C(C3)C)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C[N@H+]1CCN(C[C@H]1C)CC(=O)N1CCc2c1cccc2
InChI	1/C22H26ClN3O/c1-17-14-24(12-13-25(17)15-18-6-8-20(23)9-7-18)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3/p+1/fC22H27ClN3O/h25H/q+1
InChI_3D	1S/C22H26ClN3O/c1-17-14-24(12-13-25(17)15-18-6-8-20(23)9-7-18)16-22(27)26-11-10-19-4-2-3-5-21(19)26/h2-9,17H,10-16H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:20,1,2,3,6,4,5,7,8,14,15,16,17,18,21,22,19,10,9,12,11,13,27,24,25,23,26/E:(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;s16;;s18;s19;s10;s13;s11s13s15;s16s18s22;s17s19s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;1.0793,8.5224,0;-.6547,8.4652,0;.868,1.5138,0;1.0462,9.5271,0;-.6879,9.4699,0;1.736,-.0012,0;.2287,7.9966,0;1.736,1.0058,0;.1624,10.0059,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;1.9762,4.7044,0;1.3036,5.4514,0;.687,3.5436,0;.0144,4.2905,0;-1.5339,5.1061,0;.2617,6.9971,0;2.3337,3.0111,0;2.6938,1.3169,0;1.6645,3.7542,0;.3194,5.2481,0;3.981,2.4759,0;.1294,11.0054,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.52,8.2862,0;-1.0789,8.2004,0;.868,2.0138,0;1.4715,9.79,0;-1.1296,9.7041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.4172,4.4689,0;2.2843,5.0982,0;1.7281,5.7155,0;1.1181,5.9157,0;.2632,3.2782,0;.8751,3.0804,0;-.2927,3.8959,0;-1.3009,5.5485,0;-1.7669,4.6638,0;-1.9763,5.3392,0;-.238,6.9806,0;.7614,7.0136,0;2.7052,3.3457,0;1.9621,2.6765,0;-.1758,5.3167,0;
Duplicates	CHEMBL106067_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106067_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106067_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106067_p7.sdf