CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5178_p7 (2198)

Formula C₂₀H₂₉N₂O

MW 313.46

InChIKey YKGQTGZOJCRHNO-HXGGEFNONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.0577

PSA 49.47

MR 98.3251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.22821

PM7_Total_Energy_ev -3510.06366

PM7_Electronic_Energy_ev -28757.04203

PM7_Dipole_Debye 1.34169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.138

PM7_LUMO_Energy_ev -3.361

PM7_COSMO_Area_square_ang 362.04

PM7_COSMO_Volue_cubic_ang 418.89

PM7_Electron_Affinity_ev 3.361

PM7_Ionization_Energy_ev 11.138

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -7.2495

PM7_Electronigativity_ev 7.2495

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 6.75777938150958

OPENEYE_Name 2-(1~{H}-indol-3-yl)ethyl-[1-methyl-1-[(1~{R},4~{R})-4-methyl-3-oxo-cyclohexyl]ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH2+]C(C3CC(=O)C(CC3)C)(C)C

Canonical_SMILES O=C1C[C@@H](CC[C@H]1C)C([NH2+]CCc1c[nH]c2c1cccc2)(C)C

InChI 1/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/fC20H29N2O/h22H/q+1

InChI_3D 1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/t14-,16-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,11,12,18,19,10,5,13,7,14,6,8,9,20,21,22,23/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s11;s9s11;s10s12;s13;;;s7;s18;s14s16s17;s5s8;s19s20;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5775,1.9382,0;7.0467,1.0907,0;9.0507,1.0215,0;8.5247,.165,0;8.5771,1.9081,0;7.5204,.204,0;10.2399,2.4537,0;5.547,.6144,0;6.165,-1.2877,0;3.0028,-1.2636,0;3.9538,-.9546,0;5.856,-.3367,0;2.6938,1.3169,0;4.9049,-.6456,0;7.1064,2.8203,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.6752,1.4252,0;6.653,.7825,0;9.4242,.6891,0;9.4435,1.3309,0;8.4208,-.3241,0;8.9891,-.0205,0;8.5056,2.403,0;7.5889,-.2912,0;10.3958,1.9786,0;10.084,2.9288,0;10.715,2.6096,0;6.0226,.7689,0;5.0715,.4599,0;5.3925,1.0899,0;5.6894,-1.4422,0;6.6405,-1.1332,0;6.3194,-1.7633,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.1083,-1.4301,0;3.7994,-.4791,0;2.8483,1.7924,0;5.0594,-1.1212,0;4.7504,-.1701,0;

Duplicates ChEBI5178_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p7.sdf

Formula	C₂₀H₂₉N₂O
MW	313.46
InChIKey	YKGQTGZOJCRHNO-HXGGEFNONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.0577
PSA	49.47
MR	98.3251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.22821
PM7_Total_Energy_ev	-3510.06366
PM7_Electronic_Energy_ev	-28757.04203
PM7_Dipole_Debye	1.34169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.138
PM7_LUMO_Energy_ev	-3.361
PM7_COSMO_Area_square_ang	362.04
PM7_COSMO_Volue_cubic_ang	418.89
PM7_Electron_Affinity_ev	3.361
PM7_Ionization_Energy_ev	11.138
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-7.2495
PM7_Electronigativity_ev	7.2495
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	6.75777938150958
OPENEYE_Name	2-(1~{H}-indol-3-yl)ethyl-[1-methyl-1-[(1~{R},4~{R})-4-methyl-3-oxo-cyclohexyl]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH2+]C(C3CC(=O)C(CC3)C)(C)C
Canonical_SMILES	O=C1C[C@@H](CC[C@H]1C)C([NH2+]CCc1c[nH]c2c1cccc2)(C)C
InChI	1/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/fC20H29N2O/h22H/q+1
InChI_3D	1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/t14-,16-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,11,12,18,19,10,5,13,7,14,6,8,9,20,21,22,23/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s11;s9s11;s10s12;s13;;;s7;s18;s14s16s17;s5s8;s19s20;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5775,1.9382,0;7.0467,1.0907,0;9.0507,1.0215,0;8.5247,.165,0;8.5771,1.9081,0;7.5204,.204,0;10.2399,2.4537,0;5.547,.6144,0;6.165,-1.2877,0;3.0028,-1.2636,0;3.9538,-.9546,0;5.856,-.3367,0;2.6938,1.3169,0;4.9049,-.6456,0;7.1064,2.8203,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.6752,1.4252,0;6.653,.7825,0;9.4242,.6891,0;9.4435,1.3309,0;8.4208,-.3241,0;8.9891,-.0205,0;8.5056,2.403,0;7.5889,-.2912,0;10.3958,1.9786,0;10.084,2.9288,0;10.715,2.6096,0;6.0226,.7689,0;5.0715,.4599,0;5.3925,1.0899,0;5.6894,-1.4422,0;6.6405,-1.1332,0;6.3194,-1.7633,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.1083,-1.4301,0;3.7994,-.4791,0;2.8483,1.7924,0;5.0594,-1.1212,0;4.7504,-.1701,0;
Duplicates	ChEBI5178_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p7.sdf