CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108874_p0 (9495)

Formula C₂₉H₄₁N₃O₂

MW 463.66

InChIKey OJPFIPOLKOXOHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 4

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 5.48

logP 5.1131

PSA 36.02

MR 149.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.79642

PM7_Total_Energy_ev -5263.84625

PM7_Electronic_Energy_ev -53577.55941

PM7_Dipole_Debye 5.79024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 497.84

PM7_COSMO_Volue_cubic_ang 634.49

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.251618864037669

OPENEYE_Name 4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-[(~{E})-but-2-enyl]-2,5-dimethyl-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)CC=CC)C

Canonical_SMILES C/C=C/CN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC

InChI 1/C29H41N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h7,10-17,19,22-23,28H,8-9,18,20-21H2,1-6H3

InChI_3D 1S/C29H41N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h7,10-17,19,22-23,28H,8-9,18,20-21H2,1-6H3/b10-7+/t22-,23+,28-/m1/s1

AuxInfo 1/0/N:20,23,24,22,21,25,13,27,28,14,1,4,7,5,6,2,3,26,8,16,17,19,18,10,9,11,12,29,15,32,30,31,33,34/E:(2,3)(8,9)(14,15)(16,17)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;w13;s9;;;s16;s17;s13;s18;s19;;;;s14;s23;s24;s10s11;s16s19s26;s17s18s29;s15s27s28;d15;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/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;1.7334,4.0126,0;.8674,3.5126,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;1.7334,5.0126,0;-.3403,-.9403,0;3.4576,.6979,0;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;2.1664,3.7626,0;.4344,3.7626,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;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 CHEMBL108874_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108874_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108874_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108874_p0.sdf

Formula	C₂₉H₄₁N₃O₂
MW	463.66
InChIKey	OJPFIPOLKOXOHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	4
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	5.48
logP	5.1131
PSA	36.02
MR	149.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.79642
PM7_Total_Energy_ev	-5263.84625
PM7_Electronic_Energy_ev	-53577.55941
PM7_Dipole_Debye	5.79024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	497.84
PM7_COSMO_Volue_cubic_ang	634.49
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.251618864037669
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-[(~{E})-but-2-enyl]-2,5-dimethyl-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)CC=CC)C
Canonical_SMILES	C/C=C/CN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
InChI	1/C29H41N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h7,10-17,19,22-23,28H,8-9,18,20-21H2,1-6H3
InChI_3D	1S/C29H41N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h7,10-17,19,22-23,28H,8-9,18,20-21H2,1-6H3/b10-7+/t22-,23+,28-/m1/s1
AuxInfo	1/0/N:20,23,24,22,21,25,13,27,28,14,1,4,7,5,6,2,3,26,8,16,17,19,18,10,9,11,12,29,15,32,30,31,33,34/E:(2,3)(8,9)(14,15)(16,17)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;w13;s9;;;s16;s17;s13;s18;s19;;;;s14;s23;s24;s10s11;s16s19s26;s17s18s29;s15s27s28;d15;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/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;1.7334,4.0126,0;.8674,3.5126,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;1.7334,5.0126,0;-.3403,-.9403,0;3.4576,.6979,0;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;2.1664,3.7626,0;.4344,3.7626,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;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	CHEMBL108874_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108874_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108874_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108874_p0.sdf