CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194294_s0_p7 (107563)

Formula C₂₃H₃₁N₂O₂

MW 367.51

InChIKey FRPRNNRJTCONEC-YNTDCLTBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.0257

PSA 44.98

MR 115.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.61429

PM7_Total_Energy_ev -4200.06975

PM7_Electronic_Energy_ev -37162.71911

PM7_Dipole_Debye 11.86765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.123

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 399.81

PM7_COSMO_Volue_cubic_ang 477

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 11.123

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -7.406

PM7_Electronigativity_ev 7.406

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 7.378105461393597

OPENEYE_Name ~{N}-[(1~{R},3~{R},4~{R})-1-[(2~{R})-2-hydroxy-2-phenyl-ethyl]-3-methyl-piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)C(C[NH+]2CCC(C(C2)C)N(c3ccccc3)C(=O)CC)O

Canonical_SMILES CCC(=O)N([C@@H]1CC[N@H+](C[C@H]1C)C[C@@H](c1ccccc1)O)c1ccccc1

InChI 1/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/p+1/fC23H31N2O2/h24H/q+1

InChI_3D 1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/p+1/t18-,21-,22+/m1/s1

AuxInfo 1/1/N:20,19,21,1,2,3,4,5,6,7,8,9,10,14,15,16,22,17,11,12,18,23,13,24,25,27,26/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s13s20;;s11s22;s15s16s22;s12s13s18;d13;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;s24;/rC:-3.7114,6.4158,0;-.6475,-4.299,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.2918,-3.5342,0;.338,-4.1292,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.9471,-2.59,0;.6827,-3.185,0;-2.4161,4.8783,0;.0419,-2.4105,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;2.2691,-1.3606,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-1.007,4.7578,0;-4.0335,6.7982,0;-.819,-4.7687,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.7842,-3.6213,0;.6585,-4.513,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;

Duplicates ChEBI194294_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p7.sdf

Formula	C₂₃H₃₁N₂O₂
MW	367.51
InChIKey	FRPRNNRJTCONEC-YNTDCLTBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.0257
PSA	44.98
MR	115.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.61429
PM7_Total_Energy_ev	-4200.06975
PM7_Electronic_Energy_ev	-37162.71911
PM7_Dipole_Debye	11.86765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.123
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	399.81
PM7_COSMO_Volue_cubic_ang	477
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	11.123
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-7.406
PM7_Electronigativity_ev	7.406
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	7.378105461393597
OPENEYE_Name	~{N}-[(1~{R},3~{R},4~{R})-1-[(2~{R})-2-hydroxy-2-phenyl-ethyl]-3-methyl-piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)C(C[NH+]2CCC(C(C2)C)N(c3ccccc3)C(=O)CC)O
Canonical_SMILES	CCC(=O)N([C@@H]1CC[N@H+](C[C@H]1C)C[C@@H](c1ccccc1)O)c1ccccc1
InChI	1/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/p+1/fC23H31N2O2/h24H/q+1
InChI_3D	1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/p+1/t18-,21-,22+/m1/s1
AuxInfo	1/1/N:20,19,21,1,2,3,4,5,6,7,8,9,10,14,15,16,22,17,11,12,18,23,13,24,25,27,26/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s13s20;;s11s22;s15s16s22;s12s13s18;d13;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;s24;/rC:-3.7114,6.4158,0;-.6475,-4.299,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.2918,-3.5342,0;.338,-4.1292,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.9471,-2.59,0;.6827,-3.185,0;-2.4161,4.8783,0;.0419,-2.4105,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;2.2691,-1.3606,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-1.007,4.7578,0;-4.0335,6.7982,0;-.819,-4.7687,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.7842,-3.6213,0;.6585,-4.513,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;
Duplicates	ChEBI194294_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p7.sdf