CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101050_p7 (1112)

Formula C₂₆H₃₄N₃O₃

MW 436.57

InChIKey NXLGJWOCJJPHGS-POERSJBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.5094

PSA 79.71

MR 132.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.55436

PM7_Total_Energy_ev -5091.43407

PM7_Electronic_Energy_ev -47963.84333

PM7_Dipole_Debye 10.77866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.935

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 465.21

PM7_COSMO_Volue_cubic_ang 562.31

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 10.935

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 7.417235678704857

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-(phenylcarbamoyl)butyl]-1-phenacyl-piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C(=O)Nc3ccccc3)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)C

InChI 1/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/p+1/fC26H34N3O3/h27-29H/q+1

InChI_3D 1S/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/p+1/t19-,22-,24-/m0/s1

AuxInfo 1/1/N:21,22,24,1,2,3,4,5,6,16,17,7,8,9,10,18,19,23,26,11,12,20,13,25,14,15,28,29,27,30,31,32/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s16;s16;s17;s14s18;;;s13;s21;s15;s22s24s25;s19s20s23;s12s15;s14s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s27;/rC:-4.7354,3.585,0;4.5857,7.9899,0;-4.0933,2.8183,0;-4.398,4.5263,0;4.7583,7.0049,0;3.6483,8.3383,0;-3.1038,2.9948,0;-3.4084,4.7028,0;3.9858,6.3618,0;2.8758,7.6952,0;-2.7563,3.938,0;3.0406,6.7037,0;-1.7718,4.1135,0;1.4725,3.1448,0;1.8654,4.5986,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6187,3.2158,0;4.0877,4.8455,0;-1.1275,3.3488,0;4.6804,3.5615,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;1.6956,5.5841,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;1.0968,3.9589,0;-5.2277,3.4972,0;4.97,8.3098,0;-4.2641,2.3484,0;-4.7207,4.9083,0;5.2278,6.8327,0;3.5642,8.8312,0;-2.7827,2.6115,0;-3.2397,5.1735,0;4.0721,5.8693,0;2.4071,7.8695,0;.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;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.5075,3.0923,0;4.8532,4.0307,0;2.9766,4.7221,0;3.5692,3.438,0;1.2264,5.757,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL101050_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p7.sdf

Formula	C₂₆H₃₄N₃O₃
MW	436.57
InChIKey	NXLGJWOCJJPHGS-POERSJBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.5094
PSA	79.71
MR	132.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.55436
PM7_Total_Energy_ev	-5091.43407
PM7_Electronic_Energy_ev	-47963.84333
PM7_Dipole_Debye	10.77866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.935
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	465.21
PM7_COSMO_Volue_cubic_ang	562.31
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	10.935
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	7.417235678704857
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-(phenylcarbamoyl)butyl]-1-phenacyl-piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C(=O)Nc3ccccc3)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)C
InChI	1/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/p+1/fC26H34N3O3/h27-29H/q+1
InChI_3D	1S/C26H33N3O3/c1-3-19(2)24(26(32)27-21-14-8-5-9-15-21)28-25(31)22-16-10-11-17-29(22)18-23(30)20-12-6-4-7-13-20/h4-9,12-15,19,22,24H,3,10-11,16-18H2,1-2H3,(H,27,32)(H,28,31)/p+1/t19-,22-,24-/m0/s1
AuxInfo	1/1/N:21,22,24,1,2,3,4,5,6,16,17,7,8,9,10,18,19,23,26,11,12,20,13,25,14,15,28,29,27,30,31,32/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s16;s16;s17;s14s18;;;s13;s21;s15;s22s24s25;s19s20s23;s12s15;s14s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s27;/rC:-4.7354,3.585,0;4.5857,7.9899,0;-4.0933,2.8183,0;-4.398,4.5263,0;4.7583,7.0049,0;3.6483,8.3383,0;-3.1038,2.9948,0;-3.4084,4.7028,0;3.9858,6.3618,0;2.8758,7.6952,0;-2.7563,3.938,0;3.0406,6.7037,0;-1.7718,4.1135,0;1.4725,3.1448,0;1.8654,4.5986,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6187,3.2158,0;4.0877,4.8455,0;-1.1275,3.3488,0;4.6804,3.5615,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;1.6956,5.5841,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;1.0968,3.9589,0;-5.2277,3.4972,0;4.97,8.3098,0;-4.2641,2.3484,0;-4.7207,4.9083,0;5.2278,6.8327,0;3.5642,8.8312,0;-2.7827,2.6115,0;-3.2397,5.1735,0;4.0721,5.8693,0;2.4071,7.8695,0;.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;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.5075,3.0923,0;4.8532,4.0307,0;2.9766,4.7221,0;3.5692,3.438,0;1.2264,5.757,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL101050_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101050_p7.sdf