CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183351_p7 (98163)

Formula C₂₄H₃₃N₂O₂

MW 381.54

InChIKey FNVSEQCPMXWQKG-AGSXRRJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.6875

PSA 33.98

MR 120.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.8932

PM7_Total_Energy_ev -4350.35182

PM7_Electronic_Energy_ev -37951.37811

PM7_Dipole_Debye 6.63643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.069

PM7_LUMO_Energy_ev -3.451

PM7_COSMO_Area_square_ang 437.16

PM7_COSMO_Volue_cubic_ang 500.23

PM7_Electron_Affinity_ev 3.451

PM7_Ionization_Energy_ev 11.069

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 6.918823838277763

OPENEYE_Name ~{N}-(4-methoxyphenyl)-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]butanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccc(cc3)OC)C(=O)CCC

Canonical_SMILES CCCC(=O)N(c1ccc(cc1)OC)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3/p+1/fC24H33N2O2/h25H/q+1

InChI_3D 1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,23,1,2,3,22,4,5,6,7,8,9,21,14,15,24,16,17,10,11,18,12,13,25,26,27,28/E:(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s13;s19s22;s21;s16s17s24;s11s13s18;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;-2.4161,4.8783,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;.1331,-6.5801,0;-1.7718,4.1135,0;2.7506,-1.9356,0;3.3926,-2.7023,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;1.3597,1.4149,0;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5165,-6.259,0;-.2502,-6.9011,0;.4542,-6.9634,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates ChEBI183351_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p7.sdf

Formula	C₂₄H₃₃N₂O₂
MW	381.54
InChIKey	FNVSEQCPMXWQKG-AGSXRRJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.6875
PSA	33.98
MR	120.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.8932
PM7_Total_Energy_ev	-4350.35182
PM7_Electronic_Energy_ev	-37951.37811
PM7_Dipole_Debye	6.63643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.069
PM7_LUMO_Energy_ev	-3.451
PM7_COSMO_Area_square_ang	437.16
PM7_COSMO_Volue_cubic_ang	500.23
PM7_Electron_Affinity_ev	3.451
PM7_Ionization_Energy_ev	11.069
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	6.918823838277763
OPENEYE_Name	~{N}-(4-methoxyphenyl)-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]butanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccc(cc3)OC)C(=O)CCC
Canonical_SMILES	CCCC(=O)N(c1ccc(cc1)OC)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3/p+1/fC24H33N2O2/h25H/q+1
InChI_3D	1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,23,1,2,3,22,4,5,6,7,8,9,21,14,15,24,16,17,10,11,18,12,13,25,26,27,28/E:(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s13;s19s22;s21;s16s17s24;s11s13s18;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;-2.4161,4.8783,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;.1331,-6.5801,0;-1.7718,4.1135,0;2.7506,-1.9356,0;3.3926,-2.7023,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;1.3597,1.4149,0;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5165,-6.259,0;-.2502,-6.9011,0;.4542,-6.9634,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	ChEBI183351_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p7.sdf