CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108543_p0 (9141)

Formula C₃₀H₄₅N₃O₂

MW 479.7

InChIKey DDCCNOAVZJCVOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 5

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 6.49

logP 5.7272

PSA 36.02

MR 154.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.75472

PM7_Total_Energy_ev -5441.50482

PM7_Electronic_Energy_ev -56446.39468

PM7_Dipole_Debye 5.83856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 523.28

PM7_COSMO_Volue_cubic_ang 661.03

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.3595

PM7_Electronigativity_ev 4.3595

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.2446250442895948

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

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

Canonical_SMILES CCCCCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC

InChI 1/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3

InChI_3D 1S/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3/t23-,24+,29-/m1/s1

AuxInfo 1/0/N:20,21,22,19,18,23,24,28,29,25,26,1,4,7,5,6,2,3,27,8,14,15,17,16,10,9,11,12,30,13,33,31,32,34,35/E:(2,3)(8,9)(15,16)(17,18)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s24;s25;s26;s21;s22;s10s11;s14s17s27;s15s16s30;s13s28s29;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;s27;s28;s28;s29;s29;s30;/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;.8674,6.5126,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;.8674,5.5126,0;.8674,4.5126,0;.8674,3.5126,0;.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;.3674,6.5126,0;1.3674,6.5126,0;.8674,7.0126,0;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;1.3674,5.5126,0;.3674,5.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;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 CHEMBL108543_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p0.sdf

Formula	C₃₀H₄₅N₃O₂
MW	479.7
InChIKey	DDCCNOAVZJCVOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	5
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	6.49
logP	5.7272
PSA	36.02
MR	154.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.75472
PM7_Total_Energy_ev	-5441.50482
PM7_Electronic_Energy_ev	-56446.39468
PM7_Dipole_Debye	5.83856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	523.28
PM7_COSMO_Volue_cubic_ang	661.03
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.3595
PM7_Electronigativity_ev	4.3595
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.2446250442895948
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-2,5-dimethyl-4-pentyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)N3CC(N(CC3C)CCCCC)C
Canonical_SMILES	CCCCCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
InChI	1/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3
InChI_3D	1S/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3/t23-,24+,29-/m1/s1
AuxInfo	1/0/N:20,21,22,19,18,23,24,28,29,25,26,1,4,7,5,6,2,3,27,8,14,15,17,16,10,9,11,12,30,13,33,31,32,34,35/E:(2,3)(8,9)(15,16)(17,18)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s24;s25;s26;s21;s22;s10s11;s14s17s27;s15s16s30;s13s28s29;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;s27;s28;s28;s29;s29;s30;/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;.8674,6.5126,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;.8674,5.5126,0;.8674,4.5126,0;.8674,3.5126,0;.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;.3674,6.5126,0;1.3674,6.5126,0;.8674,7.0126,0;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;1.3674,5.5126,0;.3674,5.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;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	CHEMBL108543_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p0.sdf