CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111389_p0 (12403)

Formula C₂₇H₃₉N₃O₂

MW 437.62

InChIKey WOKXXDOVJYUDJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 4.5569

PSA 36.02

MR 139.862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.20162

PM7_Total_Energy_ev -4991.61296

PM7_Electronic_Energy_ev -49849.54357

PM7_Dipole_Debye 5.86197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 467.86

PM7_COSMO_Volue_cubic_ang 594.3

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 2.232014970947468

OPENEYE_Name ~{N},~{N}-diethyl-4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-ethyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]benzamide

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)N3CC(N(CC3C)CC)C

Canonical_SMILES CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC

InChI 1/C27H39N3O2/c1-7-28(8-2)27(31)23-15-13-22(14-16-23)26(24-11-10-12-25(17-24)32-6)30-19-20(4)29(9-3)18-21(30)5/h10-17,20-21,26H,7-9,18-19H2,1-6H3

InChI_3D 1S/C27H39N3O2/c1-7-28(8-2)27(31)23-15-13-22(14-16-23)26(24-11-10-12-25(17-24)32-6)30-19-20(4)29(9-3)18-21(30)5/h10-17,20-21,26H,7-9,18-19H2,1-6H3/t20-,21+,26-/m1/s1

AuxInfo 1/0/N:21,22,20,19,18,23,25,26,24,1,4,7,5,6,2,3,8,14,15,17,16,10,9,11,12,27,13,30,28,29,31,32/E:(1,2)(7,8)(13,14)(15,16)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s21;s22;s10s11;s14s17s24;s15s16s27;s13s25s26;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:1.7371,-5.4989,0;4.1303,-1.3801,0;4.1303,-3.1151,0;1.7327,-4.4989,0;3.1251,-1.3801,0;3.1251,-3.1151,0;.8673,-6.0028,0;-.0024,-4.5015,0;4.6278,-2.2476,0;2.6174,-2.2476,0;.8674,-3.9976,0;-.0069,-5.5066,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;.8674,3.5126,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;.8674,2.5126,0;6.3778,-3.9797,0;7.8778,-3.1136,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-3.1136,0;6.8778,-1.3816,0;-.8722,-6.0079,0;2.1708,-5.7476,0;4.3809,-.9475,0;4.3809,-3.5477,0;2.1654,-4.2482,0;2.8764,-.9464,0;2.8764,-3.5488,0;.8695,-6.5028,0;-.435,-4.2508,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;5.4448,-4.5957,0;6.3108,-5.0957,0;5.6278,-5.2787,0;8.8778,-3.6136,0;8.8778,-2.6136,0;9.3778,-3.1136,0;-.3707,-7.0071,0;-1.3707,-7.0086,0;-.87,-7.5079,0;1.3674,2.5126,0;.3674,2.5126,0;6.8108,-4.2297,0;5.9448,-3.7297,0;7.8778,-2.6136,0;7.8778,-3.6136,0;.3674,-2.2476,0;

Duplicates CHEMBL111389_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111389_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111389_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111389_p0.sdf

Formula	C₂₇H₃₉N₃O₂
MW	437.62
InChIKey	WOKXXDOVJYUDJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	4.5569
PSA	36.02
MR	139.862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.20162
PM7_Total_Energy_ev	-4991.61296
PM7_Electronic_Energy_ev	-49849.54357
PM7_Dipole_Debye	5.86197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	467.86
PM7_COSMO_Volue_cubic_ang	594.3
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	2.232014970947468
OPENEYE_Name	~{N},~{N}-diethyl-4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-ethyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)N3CC(N(CC3C)CC)C
Canonical_SMILES	CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
InChI	1/C27H39N3O2/c1-7-28(8-2)27(31)23-15-13-22(14-16-23)26(24-11-10-12-25(17-24)32-6)30-19-20(4)29(9-3)18-21(30)5/h10-17,20-21,26H,7-9,18-19H2,1-6H3
InChI_3D	1S/C27H39N3O2/c1-7-28(8-2)27(31)23-15-13-22(14-16-23)26(24-11-10-12-25(17-24)32-6)30-19-20(4)29(9-3)18-21(30)5/h10-17,20-21,26H,7-9,18-19H2,1-6H3/t20-,21+,26-/m1/s1
AuxInfo	1/0/N:21,22,20,19,18,23,25,26,24,1,4,7,5,6,2,3,8,14,15,17,16,10,9,11,12,27,13,30,28,29,31,32/E:(1,2)(7,8)(13,14)(15,16)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s21;s22;s10s11;s14s17s24;s15s16s27;s13s25s26;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:1.7371,-5.4989,0;4.1303,-1.3801,0;4.1303,-3.1151,0;1.7327,-4.4989,0;3.1251,-1.3801,0;3.1251,-3.1151,0;.8673,-6.0028,0;-.0024,-4.5015,0;4.6278,-2.2476,0;2.6174,-2.2476,0;.8674,-3.9976,0;-.0069,-5.5066,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;.8674,3.5126,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;.8674,2.5126,0;6.3778,-3.9797,0;7.8778,-3.1136,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-3.1136,0;6.8778,-1.3816,0;-.8722,-6.0079,0;2.1708,-5.7476,0;4.3809,-.9475,0;4.3809,-3.5477,0;2.1654,-4.2482,0;2.8764,-.9464,0;2.8764,-3.5488,0;.8695,-6.5028,0;-.435,-4.2508,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;5.4448,-4.5957,0;6.3108,-5.0957,0;5.6278,-5.2787,0;8.8778,-3.6136,0;8.8778,-2.6136,0;9.3778,-3.1136,0;-.3707,-7.0071,0;-1.3707,-7.0086,0;-.87,-7.5079,0;1.3674,2.5126,0;.3674,2.5126,0;6.8108,-4.2297,0;5.9448,-3.7297,0;7.8778,-2.6136,0;7.8778,-3.6136,0;.3674,-2.2476,0;
Duplicates	CHEMBL111389_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111389_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111389_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111389_p0.sdf