CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108298_p7 (8859)

Formula C₂₅H₃₆N₃O₂

MW 410.58

InChIKey ORJHTPASYZWOQJ-OEZYUGCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.4297

PSA 49.39

MR 131.117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.04496

PM7_Total_Energy_ev -4699.06812

PM7_Electronic_Energy_ev -45010.61723

PM7_Dipole_Debye 23.25009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.874

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 438.19

PM7_COSMO_Volue_cubic_ang 546.97

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 10.874

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -7.1935

PM7_Electronigativity_ev 7.1935

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 7.029811472626002

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

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)N3CC([NH2+]CC3C)C

Canonical_SMILES CCN(C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)[NH2+]C[C@@H]1C)c1cccc(c1)OC)CC

InChI 1/C25H35N3O2/c1-6-27(7-2)25(29)21-13-11-20(12-14-21)24(22-9-8-10-23(15-22)30-5)28-17-18(3)26-16-19(28)4/h8-15,18-19,24,26H,6-7,16-17H2,1-5H3/p+1/fC25H36N3O2/h26H/q+1

InChI_3D 1S/C25H35N3O2/c1-6-27(7-2)25(29)21-13-11-20(12-14-21)24(22-9-8-10-23(15-22)30-5)28-17-18(3)26-16-19(28)4/h8-15,18-19,24,26H,6-7,16-17H2,1-5H3/p+1/t18-,19+,24-/m1/s1

AuxInfo 1/1/N:20,21,19,18,22,23,24,1,4,7,5,6,2,3,8,14,15,17,16,10,9,11,12,25,13,26,28,27,29,30/E:(1,2)(6,7)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;s20;s21;s10s11;s14s17;s15s16s25;s13s23s24;d13;s12s22;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;s24;s24;s25;s26;s26;/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;2.3397,2.6472,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;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;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;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;6.8108,-4.2297,0;5.9448,-3.7297,0;7.8778,-2.6136,0;7.8778,-3.6136,0;.3674,-2.2476,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates CHEMBL108298_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108298_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108298_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108298_p7.sdf

Formula	C₂₅H₃₆N₃O₂
MW	410.58
InChIKey	ORJHTPASYZWOQJ-OEZYUGCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.4297
PSA	49.39
MR	131.117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.04496
PM7_Total_Energy_ev	-4699.06812
PM7_Electronic_Energy_ev	-45010.61723
PM7_Dipole_Debye	23.25009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.874
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	438.19
PM7_COSMO_Volue_cubic_ang	546.97
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	10.874
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-7.1935
PM7_Electronigativity_ev	7.1935
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	7.029811472626002
OPENEYE_Name	4-[(~{R})-[(1~{R},2~{S},5~{R})-2,5-dimethylpiperazin-4-ium-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)N3CC([NH2+]CC3C)C
Canonical_SMILES	CCN(C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)[NH2+]C[C@@H]1C)c1cccc(c1)OC)CC
InChI	1/C25H35N3O2/c1-6-27(7-2)25(29)21-13-11-20(12-14-21)24(22-9-8-10-23(15-22)30-5)28-17-18(3)26-16-19(28)4/h8-15,18-19,24,26H,6-7,16-17H2,1-5H3/p+1/fC25H36N3O2/h26H/q+1
InChI_3D	1S/C25H35N3O2/c1-6-27(7-2)25(29)21-13-11-20(12-14-21)24(22-9-8-10-23(15-22)30-5)28-17-18(3)26-16-19(28)4/h8-15,18-19,24,26H,6-7,16-17H2,1-5H3/p+1/t18-,19+,24-/m1/s1
AuxInfo	1/1/N:20,21,19,18,22,23,24,1,4,7,5,6,2,3,8,14,15,17,16,10,9,11,12,25,13,26,28,27,29,30/E:(1,2)(6,7)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;s20;s21;s10s11;s14s17;s15s16s25;s13s23s24;d13;s12s22;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;s24;s24;s25;s26;s26;/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;2.3397,2.6472,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;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;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;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;6.8108,-4.2297,0;5.9448,-3.7297,0;7.8778,-2.6136,0;7.8778,-3.6136,0;.3674,-2.2476,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	CHEMBL108298_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108298_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108298_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108298_p7.sdf