CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101092_p0 (1162)

Formula C₂₆H₂₄N₂O₃

MW 412.49

InChIKey ZEQCPIJEUBNPCG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.2728

PSA 62.55

MR 126.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.78484

PM7_Total_Energy_ev -4774.24295

PM7_Electronic_Energy_ev -40660.05938

PM7_Dipole_Debye 5.34241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 435.32

PM7_COSMO_Volue_cubic_ang 491.96

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.7821646540880502

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

SMILES c1ccc(cc1)C(=O)CN2CCCCC2C(=O)Nc3ccc4c(c3)c5ccccc5o4

Canonical_SMILES O=C([C@@H]1CCCCN1CC(=O)c1ccccc1)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)/f/h27H

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)/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:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.6071,5.5156,0;7.6182,4.4451,0;-2.61,4.5156,0;-1.7425,6.0181,0;8.454,3.8844,0;6.7119,4.0025,0;-1.7395,4.013,0;-.872,5.5155,0;4.5648,.8329,0;8.3836,2.8811,0;5.5636,.6541,0;4.872,2.5576,0;6.6493,3.0008,0;5.8636,2.3821,0;-.866,4.5104,0;4.2191,1.7846,0;7.4851,2.4401,0;6.2095,1.4304,0;0,4.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;3.2346,1.9602,0;.866,4.5104,0;2.9305,.2551,0;7.2186,1.4726,0;-3.0401,5.7656,0;7.6523,4.9439,0;-3.0434,4.2662,0;-1.7432,6.5181,0;8.9032,4.1041,0;6.2963,4.2804,0;-1.7409,3.513,0;-.4397,5.7668,0;4.2428,.4504,0;8.7984,2.602,0;5.735,.1844,0;4.7019,3.0278,0;.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;1.0404,1.9719,0;.5,3.0104,0;-.5,3.0104,0;3.0645,2.4304,0;

Duplicates CHEMBL101092_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p0.sdf

Formula	C₂₆H₂₄N₂O₃
MW	412.49
InChIKey	ZEQCPIJEUBNPCG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.2728
PSA	62.55
MR	126.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.78484
PM7_Total_Energy_ev	-4774.24295
PM7_Electronic_Energy_ev	-40660.05938
PM7_Dipole_Debye	5.34241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	435.32
PM7_COSMO_Volue_cubic_ang	491.96
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.7821646540880502
OPENEYE_Name	(1~{S},2~{S})-~{N}-dibenzofuran-2-yl-1-phenacyl-piperidine-2-carboxamide
SMILES	c1ccc(cc1)C(=O)CN2CCCCC2C(=O)Nc3ccc4c(c3)c5ccccc5o4
Canonical_SMILES	O=C([C@@H]1CCCCN1CC(=O)c1ccccc1)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)/f/h27H
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)/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:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.6071,5.5156,0;7.6182,4.4451,0;-2.61,4.5156,0;-1.7425,6.0181,0;8.454,3.8844,0;6.7119,4.0025,0;-1.7395,4.013,0;-.872,5.5155,0;4.5648,.8329,0;8.3836,2.8811,0;5.5636,.6541,0;4.872,2.5576,0;6.6493,3.0008,0;5.8636,2.3821,0;-.866,4.5104,0;4.2191,1.7846,0;7.4851,2.4401,0;6.2095,1.4304,0;0,4.0104,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;3.2346,1.9602,0;.866,4.5104,0;2.9305,.2551,0;7.2186,1.4726,0;-3.0401,5.7656,0;7.6523,4.9439,0;-3.0434,4.2662,0;-1.7432,6.5181,0;8.9032,4.1041,0;6.2963,4.2804,0;-1.7409,3.513,0;-.4397,5.7668,0;4.2428,.4504,0;8.7984,2.602,0;5.735,.1844,0;4.7019,3.0278,0;.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;1.0404,1.9719,0;.5,3.0104,0;-.5,3.0104,0;3.0645,2.4304,0;
Duplicates	CHEMBL101092_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101092_p0.sdf