CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104883_p7 (5076)

Formula C₂₆H₃₀Cl₂N₃O

MW 471.45

InChIKey UNHFQZJOHPNDJG-OCWCTHRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

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 5.09

logP 5.7289

PSA 29.68

MR 142.249

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.95326

PM7_Total_Energy_ev -4978.91581

PM7_Electronic_Energy_ev -45582.50341

PM7_Dipole_Debye 22.99512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.303

PM7_LUMO_Energy_ev -3.959

PM7_COSMO_Area_square_ang 487.5

PM7_COSMO_Volue_cubic_ang 570.82

PM7_Electron_Affinity_ev 3.959

PM7_Ionization_Energy_ev 10.303

PM7_Energy_Gap_ev 6.344

PM7_Global_Hardness_ev 3.172

PM7_Global_Softness_ev 0.31525851197982346

PM7_Chemical_Potential_ev -7.131

PM7_Electronigativity_ev 7.131

PM7_Back_Donation_Energy_ev -0.793

PM7_Electrophilicity_ev 8.015630674653215

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

SMILES c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CC5CC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC1CC1)c(n2C)c1ccc(cc1)Cl

InChI 1/C26H29Cl2N3O/c1-29-24-10-8-21(28)16-23(24)22(26(29)19-4-6-20(27)7-5-19)9-11-25(32)31-14-12-30(13-15-31)17-18-2-3-18/h4-8,10,16,18H,2-3,9,11-15,17H2,1H3/p+1/fC26H30Cl2N3O/h30H/q+1

InChI_3D 1S/C26H29Cl2N3O/c1-29-24-10-8-21(28)16-23(24)22(26(29)19-4-6-20(27)7-5-19)9-11-25(32)31-14-12-30(13-15-31)17-18-2-3-18/h4-8,10,16,18H,2-3,9,11-15,17H2,1H3/p+1

AuxInfo 1/1/N:23,16,17,1,2,4,5,6,24,3,25,20,21,18,19,7,26,22,9,12,13,10,8,11,15,14,31,32,27,29,28,30/E:(2,3)(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;;;s18;s19;s16s17;;s10;s15s24;s22;s11s14s23;s15s18s19;s20s21s26;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/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;10.2712,-2.9307,0;10.6444,-2.0029,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;9.6523,-2.1428,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.1087,-2.9672,0;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;10.6957,-3.1948,0;9.9375,-3.303,0;10.6615,-1.5032,0;11.1336,-2.1063,0;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;9.4973,-1.6674,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.3443,-3.4083,0;7.8731,-2.5262,0;6.8722,-4.1863,0;

Duplicates CHEMBL104883_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104883_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104883_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104883_p7.sdf

Formula	C₂₆H₃₀Cl₂N₃O
MW	471.45
InChIKey	UNHFQZJOHPNDJG-OCWCTHRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
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	5.09
logP	5.7289
PSA	29.68
MR	142.249
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.95326
PM7_Total_Energy_ev	-4978.91581
PM7_Electronic_Energy_ev	-45582.50341
PM7_Dipole_Debye	22.99512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.303
PM7_LUMO_Energy_ev	-3.959
PM7_COSMO_Area_square_ang	487.5
PM7_COSMO_Volue_cubic_ang	570.82
PM7_Electron_Affinity_ev	3.959
PM7_Ionization_Energy_ev	10.303
PM7_Energy_Gap_ev	6.344
PM7_Global_Hardness_ev	3.172
PM7_Global_Softness_ev	0.31525851197982346
PM7_Chemical_Potential_ev	-7.131
PM7_Electronigativity_ev	7.131
PM7_Back_Donation_Energy_ev	-0.793
PM7_Electrophilicity_ev	8.015630674653215
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CC5CC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC1CC1)c(n2C)c1ccc(cc1)Cl
InChI	1/C26H29Cl2N3O/c1-29-24-10-8-21(28)16-23(24)22(26(29)19-4-6-20(27)7-5-19)9-11-25(32)31-14-12-30(13-15-31)17-18-2-3-18/h4-8,10,16,18H,2-3,9,11-15,17H2,1H3/p+1/fC26H30Cl2N3O/h30H/q+1
InChI_3D	1S/C26H29Cl2N3O/c1-29-24-10-8-21(28)16-23(24)22(26(29)19-4-6-20(27)7-5-19)9-11-25(32)31-14-12-30(13-15-31)17-18-2-3-18/h4-8,10,16,18H,2-3,9,11-15,17H2,1H3/p+1
AuxInfo	1/1/N:23,16,17,1,2,4,5,6,24,3,25,20,21,18,19,7,26,22,9,12,13,10,8,11,15,14,31,32,27,29,28,30/E:(2,3)(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;;;s18;s19;s16s17;;s10;s15s24;s22;s11s14s23;s15s18s19;s20s21s26;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/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;10.2712,-2.9307,0;10.6444,-2.0029,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;9.6523,-2.1428,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.1087,-2.9672,0;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;10.6957,-3.1948,0;9.9375,-3.303,0;10.6615,-1.5032,0;11.1336,-2.1063,0;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;9.4973,-1.6674,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.3443,-3.4083,0;7.8731,-2.5262,0;6.8722,-4.1863,0;
Duplicates	CHEMBL104883_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104883_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104883_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104883_p7.sdf