CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48286_p7 (13927)

Formula C₁₆H₂₅N₂

MW 245.39

InChIKey ZRVAAGAZUWXRIP-PROYLVLWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 2.4121

PSA 20.23

MR 81.0674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.51635

PM7_Total_Energy_ev -2669.11944

PM7_Electronic_Energy_ev -20480.34342

PM7_Dipole_Debye 9.35743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.067

PM7_LUMO_Energy_ev -3.4

PM7_COSMO_Area_square_ang 300.2

PM7_COSMO_Volue_cubic_ang 348.24

PM7_Electron_Affinity_ev 3.4

PM7_Ionization_Energy_ev 11.067

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -7.2335

PM7_Electronigativity_ev 7.2335

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 6.824510532150776

OPENEYE_Name 2-(1~{H}-indol-3-yl)ethyl-diisopropyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH+](C(C)C)C(C)C

Canonical_SMILES CC([NH+](C(C)C)CCc1c[nH]c2c1cccc2)C

InChI 1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3/p+1/fC16H25N2/h18H/q+1

InChI_3D 1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3/p+1

AuxInfo 1/1/N:9,10,11,12,1,2,3,4,13,14,5,15,16,7,6,8,17,18/E:(1,2,3,4)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;s13;s9s10;s11s12;s5s8;s14s15s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/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;1.7186,-3.7837,0;2.9786,-4.4258,0;5.5229,-2.5478,0;4.8808,-3.8078,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6696,-3.4747,0;4.5718,-2.8567,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.5641,-3.3081,0;1.8731,-4.2592,0;1.243,-3.9381,0;2.5031,-4.5802,0;3.4541,-4.2713,0;3.1331,-4.9013,0;5.6773,-3.0233,0;5.3684,-2.0722,0;5.9984,-2.3933,0;4.4052,-3.9623,0;5.3563,-3.6533,0;5.0352,-4.2834,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.5152,-2.9992,0;4.4173,-2.3812,0;2.8483,1.7924,0;3.7752,-3.6413,0;

Duplicates ChEBI48286_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p7.sdf

Formula	C₁₆H₂₅N₂
MW	245.39
InChIKey	ZRVAAGAZUWXRIP-PROYLVLWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	2.4121
PSA	20.23
MR	81.0674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.51635
PM7_Total_Energy_ev	-2669.11944
PM7_Electronic_Energy_ev	-20480.34342
PM7_Dipole_Debye	9.35743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.067
PM7_LUMO_Energy_ev	-3.4
PM7_COSMO_Area_square_ang	300.2
PM7_COSMO_Volue_cubic_ang	348.24
PM7_Electron_Affinity_ev	3.4
PM7_Ionization_Energy_ev	11.067
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-7.2335
PM7_Electronigativity_ev	7.2335
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	6.824510532150776
OPENEYE_Name	2-(1~{H}-indol-3-yl)ethyl-diisopropyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH+](C(C)C)C(C)C
Canonical_SMILES	CC([NH+](C(C)C)CCc1c[nH]c2c1cccc2)C
InChI	1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3/p+1/fC16H25N2/h18H/q+1
InChI_3D	1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3/p+1
AuxInfo	1/1/N:9,10,11,12,1,2,3,4,13,14,5,15,16,7,6,8,17,18/E:(1,2,3,4)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;s13;s9s10;s11s12;s5s8;s14s15s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/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;1.7186,-3.7837,0;2.9786,-4.4258,0;5.5229,-2.5478,0;4.8808,-3.8078,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6696,-3.4747,0;4.5718,-2.8567,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.5641,-3.3081,0;1.8731,-4.2592,0;1.243,-3.9381,0;2.5031,-4.5802,0;3.4541,-4.2713,0;3.1331,-4.9013,0;5.6773,-3.0233,0;5.3684,-2.0722,0;5.9984,-2.3933,0;4.4052,-3.9623,0;5.3563,-3.6533,0;5.0352,-4.2834,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.5152,-2.9992,0;4.4173,-2.3812,0;2.8483,1.7924,0;3.7752,-3.6413,0;
Duplicates	ChEBI48286_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p7.sdf