CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105420_p7 (5626)

Formula C₂₇H₃₄Cl₂N₃O

MW 487.49

InChIKey FAQUNGSUXKEHRR-MUERDVNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.365

PSA 29.68

MR 149.17

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.18966

PM7_Total_Energy_ev -5157.07335

PM7_Electronic_Energy_ev -48180.01091

PM7_Dipole_Debye 21.49597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 514.06

PM7_COSMO_Volue_cubic_ang 599.79

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 6.375

PM7_Global_Hardness_ev 3.1875

PM7_Global_Softness_ev 0.3137254901960784

PM7_Chemical_Potential_ev -7.1085

PM7_Electronigativity_ev 7.1085

PM7_Back_Donation_Energy_ev -0.796875

PM7_Electrophilicity_ev 7.926395647058824

OPENEYE_Name 3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-isopentylpiperazin-4-ium-1-yl)propan-1-one

SMILES c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CCC(C)C)Cl

Canonical_SMILES CC(CC[NH+]1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C)C

InChI 1/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3/p+1/fC27H34Cl2N3O/h31H/q+1

InChI_3D 1S/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3/p+1

AuxInfo 1/1/N:20,21,22,1,2,4,5,6,23,3,24,25,26,18,19,16,17,7,27,9,12,13,10,8,11,15,14,32,33,28,30,29,31/E:(1,2)(4,5)(6,7)(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;;s25;s20s21s25;s11s14s22;s15s16s17;s18s19s26;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;9.4017,-1.1429,0;10.7549,-1.5539,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.9908,-2.4961,0;8.1087,-2.9672,0;9.8728,-2.025,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;8.9607,-1.3785,0;9.8427,-.9074,0;9.1662,-.7019,0;10.5193,-1.1128,0;10.9905,-1.9949,0;11.1959,-1.3183,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.7552,-2.0551,0;9.2263,-2.9371,0;8.3443,-3.4083,0;7.8731,-2.5262,0;10.1084,-2.466,0;6.8722,-4.1863,0;

Duplicates CHEMBL105420_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p7.sdf

Formula	C₂₇H₃₄Cl₂N₃O
MW	487.49
InChIKey	FAQUNGSUXKEHRR-MUERDVNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.365
PSA	29.68
MR	149.17
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.18966
PM7_Total_Energy_ev	-5157.07335
PM7_Electronic_Energy_ev	-48180.01091
PM7_Dipole_Debye	21.49597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	514.06
PM7_COSMO_Volue_cubic_ang	599.79
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	6.375
PM7_Global_Hardness_ev	3.1875
PM7_Global_Softness_ev	0.3137254901960784
PM7_Chemical_Potential_ev	-7.1085
PM7_Electronigativity_ev	7.1085
PM7_Back_Donation_Energy_ev	-0.796875
PM7_Electrophilicity_ev	7.926395647058824
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-isopentylpiperazin-4-ium-1-yl)propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CCC(C)C)Cl
Canonical_SMILES	CC(CC[NH+]1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C)C
InChI	1/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3/p+1/fC27H34Cl2N3O/h31H/q+1
InChI_3D	1S/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3/p+1
AuxInfo	1/1/N:20,21,22,1,2,4,5,6,23,3,24,25,26,18,19,16,17,7,27,9,12,13,10,8,11,15,14,32,33,28,30,29,31/E:(1,2)(4,5)(6,7)(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;;s25;s20s21s25;s11s14s22;s15s16s17;s18s19s26;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;9.4017,-1.1429,0;10.7549,-1.5539,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.9908,-2.4961,0;8.1087,-2.9672,0;9.8728,-2.025,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;8.9607,-1.3785,0;9.8427,-.9074,0;9.1662,-.7019,0;10.5193,-1.1128,0;10.9905,-1.9949,0;11.1959,-1.3183,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.7552,-2.0551,0;9.2263,-2.9371,0;8.3443,-3.4083,0;7.8731,-2.5262,0;10.1084,-2.466,0;6.8722,-4.1863,0;
Duplicates	CHEMBL105420_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105420_p7.sdf