CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104678_p7 (4861)

Formula C₂₂H₂₆Cl₂N₃O

MW 419.37

InChIKey WVYXCJHHNDTVPH-QPKHUUFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

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 3.98

logP 4.2438

PSA 27.99

MR 127.263

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.2924

PM7_Total_Energy_ev -4434.2178

PM7_Electronic_Energy_ev -36943.80587

PM7_Dipole_Debye 10.83991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.587

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 427.59

PM7_COSMO_Volue_cubic_ang 494.38

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 11.587

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -7.7185

PM7_Electronigativity_ev 7.7185

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 7.700044235491792

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

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(c(c4)Cl)Cl)C

Canonical_SMILES C[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)cccc2

InChI 1/C22H25Cl2N3O/c1-16-12-18-4-2-3-5-21(18)27(16)22(28)15-26-10-8-25(9-11-26)14-17-6-7-19(23)20(24)13-17/h2-7,13,16H,8-12,14-15H2,1H3/p+1/fC22H26Cl2N3O/h26H/q+1

InChI_3D 1S/C22H25Cl2N3O/c1-16-12-18-4-2-3-5-21(18)27(16)22(28)15-26-10-8-25(9-11-26)14-17-6-7-19(23)20(24)13-17/h2-7,13,16H,8-12,14-15H2,1H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:20,1,2,3,5,4,6,15,16,17,18,14,7,21,22,19,9,8,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;s8;;;s15;s16;s14;s19;s9;s13;s10s13s19;s15s16s21;s17s18s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;.3808,9.5054,0;.868,1.5138,0;.3434,10.5047,0;2.1148,9.5652,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1961,11.037,0;2.0862,10.5699,0;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;4.0289,1.1715,0;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;4.2127,3.1892,0;1.1587,12.0363,0;2.9345,11.0994,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0434,9.2406,0;.868,2.0138,0;-.0983,10.739,0;2.5555,9.3289,0;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;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;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 CHEMBL104678_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p7.sdf

Formula	C₂₂H₂₆Cl₂N₃O
MW	419.37
InChIKey	WVYXCJHHNDTVPH-QPKHUUFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
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	3.98
logP	4.2438
PSA	27.99
MR	127.263
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.2924
PM7_Total_Energy_ev	-4434.2178
PM7_Electronic_Energy_ev	-36943.80587
PM7_Dipole_Debye	10.83991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.587
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	427.59
PM7_COSMO_Volue_cubic_ang	494.38
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	11.587
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-7.7185
PM7_Electronigativity_ev	7.7185
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	7.700044235491792
OPENEYE_Name	2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(c(c4)Cl)Cl)C
Canonical_SMILES	C[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)cccc2
InChI	1/C22H25Cl2N3O/c1-16-12-18-4-2-3-5-21(18)27(16)22(28)15-26-10-8-25(9-11-26)14-17-6-7-19(23)20(24)13-17/h2-7,13,16H,8-12,14-15H2,1H3/p+1/fC22H26Cl2N3O/h26H/q+1
InChI_3D	1S/C22H25Cl2N3O/c1-16-12-18-4-2-3-5-21(18)27(16)22(28)15-26-10-8-25(9-11-26)14-17-6-7-19(23)20(24)13-17/h2-7,13,16H,8-12,14-15H2,1H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:20,1,2,3,5,4,6,15,16,17,18,14,7,21,22,19,9,8,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;s8;;;s15;s16;s14;s19;s9;s13;s10s13s19;s15s16s21;s17s18s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;.3808,9.5054,0;.868,1.5138,0;.3434,10.5047,0;2.1148,9.5652,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1961,11.037,0;2.0862,10.5699,0;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;4.0289,1.1715,0;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;4.2127,3.1892,0;1.1587,12.0363,0;2.9345,11.0994,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0434,9.2406,0;.868,2.0138,0;-.0983,10.739,0;2.5555,9.3289,0;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;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;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	CHEMBL104678_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104678_p7.sdf