CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102197_p0 (2355)

Formula C₂₆H₃₅N₃O₂

MW 421.58

InChIKey PVVQIDJUCGYOLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.53

logP 3.9428

PSA 36.02

MR 134.582

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.29142

PM7_Total_Energy_ev -4813.64754

PM7_Electronic_Energy_ev -46325.80762

PM7_Dipole_Debye 5.59009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 450.12

PM7_COSMO_Volue_cubic_ang 563.86

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.3484211706396034

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

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

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

InChI 1/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3

InChI_3D 1S/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/t19-,20+,25+/m1/s1

AuxInfo 1/0/N:13,21,20,22,23,24,14,1,4,7,5,6,2,3,25,8,16,17,19,18,10,9,11,12,26,15,29,27,28,30,31/E:(4,5)(11,12)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s10s11;s16s19s25;s17s18s26;s15s22s23;d15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;s26;/rC:-.0023,-5.4989,0;4.1303,-3.1151,0;4.1303,-1.3801,0;.0021,-4.4989,0;3.1251,-3.1151,0;3.1251,-1.3801,0;.8675,-6.0028,0;1.7372,-4.5015,0;4.6278,-2.2476,0;2.6174,-2.2476,0;.8674,-3.9976,0;1.7417,-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;-.3403,-.9403,0;3.4576,.6979,0;7.8778,-1.3816,0;6.3778,-.5156,0;3.4737,-5.5091,0;.8674,2.5126,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-1.3816,0;6.8778,-3.1136,0;2.607,-6.0079,0;-.436,-5.7476,0;4.3809,-3.5477,0;4.3809,-.9475,0;-.4306,-4.2482,0;2.8764,-3.5488,0;2.8764,-.9464,0;.8653,-6.5028,0;2.1698,-4.2508,0;2.1664,3.7626,0;1.7334,4.5126,0;.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;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;7.8778,-1.8816,0;7.8778,-.8816,0;8.3778,-1.3816,0;6.8108,-.2656,0;5.9448,-.7656,0;6.1278,-.0825,0;3.2243,-5.0757,0;3.7231,-5.9425,0;3.9071,-5.2597,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-2.2476,0;

Duplicates CHEMBL102197_p0;CHEMBL316845_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p0.sdf

Formula	C₂₆H₃₅N₃O₂
MW	421.58
InChIKey	PVVQIDJUCGYOLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.53
logP	3.9428
PSA	36.02
MR	134.582
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.29142
PM7_Total_Energy_ev	-4813.64754
PM7_Electronic_Energy_ev	-46325.80762
PM7_Dipole_Debye	5.59009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	450.12
PM7_COSMO_Volue_cubic_ang	563.86
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.3484211706396034
OPENEYE_Name	4-[(~{S})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)C)N3CC(N(CC3C)CC=C)C
Canonical_SMILES	C=CCN1C[C@H](C)N(C[C@H]1C)[C@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(C)C
InChI	1/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3
InChI_3D	1S/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/t19-,20+,25+/m1/s1
AuxInfo	1/0/N:13,21,20,22,23,24,14,1,4,7,5,6,2,3,25,8,16,17,19,18,10,9,11,12,26,15,29,27,28,30,31/E:(4,5)(11,12)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s10s11;s16s19s25;s17s18s26;s15s22s23;d15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;s26;/rC:-.0023,-5.4989,0;4.1303,-3.1151,0;4.1303,-1.3801,0;.0021,-4.4989,0;3.1251,-3.1151,0;3.1251,-1.3801,0;.8675,-6.0028,0;1.7372,-4.5015,0;4.6278,-2.2476,0;2.6174,-2.2476,0;.8674,-3.9976,0;1.7417,-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;-.3403,-.9403,0;3.4576,.6979,0;7.8778,-1.3816,0;6.3778,-.5156,0;3.4737,-5.5091,0;.8674,2.5126,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-1.3816,0;6.8778,-3.1136,0;2.607,-6.0079,0;-.436,-5.7476,0;4.3809,-3.5477,0;4.3809,-.9475,0;-.4306,-4.2482,0;2.8764,-3.5488,0;2.8764,-.9464,0;.8653,-6.5028,0;2.1698,-4.2508,0;2.1664,3.7626,0;1.7334,4.5126,0;.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;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;7.8778,-1.8816,0;7.8778,-.8816,0;8.3778,-1.3816,0;6.8108,-.2656,0;5.9448,-.7656,0;6.1278,-.0825,0;3.2243,-5.0757,0;3.7231,-5.9425,0;3.9071,-5.2597,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-2.2476,0;
Duplicates	CHEMBL102197_p0;CHEMBL316845_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p0.sdf