CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101092_p7 (1163)

Formula C₂₆H₂₅N₂O₃

MW 413.5

InChIKey ZEQCPIJEUBNPCG-AZVSSOETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.487

PSA 63.75

MR 127.443

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.57349

PM7_Total_Energy_ev -4781.88632

PM7_Electronic_Energy_ev -41353.85272

PM7_Dipole_Debye 14.19295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 434.01

PM7_COSMO_Volue_cubic_ang 494.56

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -7.376

PM7_Electronigativity_ev 7.376

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 7.581574136008919

OPENEYE_Name (1~{S},2~{S})-~{N}-dibenzofuran-2-yl-1-phenacyl-piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)Nc3ccc4c(c3)c5ccccc5o4

Canonical_SMILES O=C(c1ccccc1)C[N@@H+]1CCCC[C@H]1C(=O)Nc1ccc2c(c1)c1ccccc1o2

InChI 1/C26H24N2O3/c29-23(18-8-2-1-3-9-18)17-28-15-7-6-11-22(28)26(30)27-19-13-14-25-21(16-19)20-10-4-5-12-24(20)31-25/h1-5,8-10,12-14,16,22H,6-7,11,15,17H2,(H,27,30)/p+1/fC26H25N2O3/h27-28H/q+1

InChI_3D 1S/C26H24N2O3/c29-23(18-8-2-1-3-9-18)17-28-15-7-6-11-22(28)26(30)27-19-13-14-25-21(16-19)20-10-4-5-12-24(20)31-25/h1-5,8-10,12-14,16,22H,6-7,11,15,17H2,(H,27,30)/p+1/t22-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,21,22,7,8,6,23,10,9,11,24,12,26,15,16,13,14,25,19,17,18,20,28,27,29,30,31/E:(2,3)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12s13;d7s8;s9d12;d10s13;s11d14;s15;;;s21;s21;s22;s20s23;s19;s24s25s26;s16s20;d19;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s28;s27;/rC:-4.7354,3.585,0;.7814,8.0663,0;-4.0933,2.8183,0;-4.398,4.5263,0;1.4801,8.7908,0;1.058,7.0965,0;-3.1038,2.9948,0;-3.4084,4.7028,0;3.8013,4.4261,0;2.4555,8.5453,0;4.1527,5.378,0;2.1574,5.0314,0;2.0331,6.8589,0;2.5042,5.9768,0;-2.7563,3.938,0;2.8037,4.2529,0;2.7319,7.5833,0;3.5019,6.1502,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;3.6375,7.1511,0;-5.2277,3.4972,0;.2963,8.1875,0;-4.2641,2.3484,0;-4.7207,4.9083,0;1.3427,9.2715,0;.7114,6.7361,0;-2.7827,2.6115,0;-3.2397,5.1735,0;4.1214,4.042,0;2.8031,8.9046,0;4.6452,5.4643,0;1.6646,4.9465,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL101092_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p7.sdf

Formula	C₂₆H₂₅N₂O₃
MW	413.5
InChIKey	ZEQCPIJEUBNPCG-AZVSSOETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.487
PSA	63.75
MR	127.443
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.57349
PM7_Total_Energy_ev	-4781.88632
PM7_Electronic_Energy_ev	-41353.85272
PM7_Dipole_Debye	14.19295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	434.01
PM7_COSMO_Volue_cubic_ang	494.56
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-7.376
PM7_Electronigativity_ev	7.376
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	7.581574136008919
OPENEYE_Name	(1~{S},2~{S})-~{N}-dibenzofuran-2-yl-1-phenacyl-piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)Nc3ccc4c(c3)c5ccccc5o4
Canonical_SMILES	O=C(c1ccccc1)C[N@@H+]1CCCC[C@H]1C(=O)Nc1ccc2c(c1)c1ccccc1o2
InChI	1/C26H24N2O3/c29-23(18-8-2-1-3-9-18)17-28-15-7-6-11-22(28)26(30)27-19-13-14-25-21(16-19)20-10-4-5-12-24(20)31-25/h1-5,8-10,12-14,16,22H,6-7,11,15,17H2,(H,27,30)/p+1/fC26H25N2O3/h27-28H/q+1
InChI_3D	1S/C26H24N2O3/c29-23(18-8-2-1-3-9-18)17-28-15-7-6-11-22(28)26(30)27-19-13-14-25-21(16-19)20-10-4-5-12-24(20)31-25/h1-5,8-10,12-14,16,22H,6-7,11,15,17H2,(H,27,30)/p+1/t22-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,21,22,7,8,6,23,10,9,11,24,12,26,15,16,13,14,25,19,17,18,20,28,27,29,30,31/E:(2,3)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12s13;d7s8;s9d12;d10s13;s11d14;s15;;;s21;s21;s22;s20s23;s19;s24s25s26;s16s20;d19;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s28;s27;/rC:-4.7354,3.585,0;.7814,8.0663,0;-4.0933,2.8183,0;-4.398,4.5263,0;1.4801,8.7908,0;1.058,7.0965,0;-3.1038,2.9948,0;-3.4084,4.7028,0;3.8013,4.4261,0;2.4555,8.5453,0;4.1527,5.378,0;2.1574,5.0314,0;2.0331,6.8589,0;2.5042,5.9768,0;-2.7563,3.938,0;2.8037,4.2529,0;2.7319,7.5833,0;3.5019,6.1502,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;3.6375,7.1511,0;-5.2277,3.4972,0;.2963,8.1875,0;-4.2641,2.3484,0;-4.7207,4.9083,0;1.3427,9.2715,0;.7114,6.7361,0;-2.7827,2.6115,0;-3.2397,5.1735,0;4.1214,4.042,0;2.8031,8.9046,0;4.6452,5.4643,0;1.6646,4.9465,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL101092_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p7.sdf