CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180604_m2 (96404)

Formula C₁₆H₁₈N

MW 224.32

InChIKey YXQDGYICMOXLMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.4626

PSA 0

MR 71.6844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.63786

PM7_Total_Energy_ev -2387.20022

PM7_Electronic_Energy_ev -17616.89873

PM7_Dipole_Debye 7.51672

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.199

PM7_LUMO_Energy_ev -4.277

PM7_COSMO_Area_square_ang 253.33

PM7_COSMO_Volue_cubic_ang 297.3

PM7_Electron_Affinity_ev 4.277

PM7_Ionization_Energy_ev 12.199

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -8.238

PM7_Electronigativity_ev 8.238

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 8.566604897753093

OPENEYE_Name 9~{H}-fluoren-9-yl(trimethyl)ammonium

SMILES c1ccc2c(c1)-c3ccccc3C2[N+](C)(C)C

Canonical_SMILES C[N+](C1c2ccccc2c2c1cccc2)(C)C

InChI 1/C16H18N/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11,16H,1-3H3/q+1

InChI_3D 1S/C16H18N/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11,16H,1-3H3/q+1

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,17/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:17+1/rA:35nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;;;s13s14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;2.0349,3.0908,0;.6225,3.162,0;.5512,1.7496,0;1.2931,2.4202,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;1.6996,3.4617,0;2.3702,2.7199,0;2.4058,3.4261,0;.9934,3.4973,0;.2516,2.8267,0;.2872,3.5329,0;.8865,1.3787,0;.2159,2.1205,0;.1803,1.4143,0;

Duplicates ChEBI180604_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180604_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180604_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180604_m2.sdf

Formula	C₁₆H₁₈N
MW	224.32
InChIKey	YXQDGYICMOXLMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.4626
PSA	0
MR	71.6844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.63786
PM7_Total_Energy_ev	-2387.20022
PM7_Electronic_Energy_ev	-17616.89873
PM7_Dipole_Debye	7.51672
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.199
PM7_LUMO_Energy_ev	-4.277
PM7_COSMO_Area_square_ang	253.33
PM7_COSMO_Volue_cubic_ang	297.3
PM7_Electron_Affinity_ev	4.277
PM7_Ionization_Energy_ev	12.199
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-8.238
PM7_Electronigativity_ev	8.238
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	8.566604897753093
OPENEYE_Name	9~{H}-fluoren-9-yl(trimethyl)ammonium
SMILES	c1ccc2c(c1)-c3ccccc3C2[N+](C)(C)C
Canonical_SMILES	C[N+](C1c2ccccc2c2c1cccc2)(C)C
InChI	1/C16H18N/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11,16H,1-3H3/q+1
InChI_3D	1S/C16H18N/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11,16H,1-3H3/q+1
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,17/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:17+1/rA:35nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;;;s13s14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;2.0349,3.0908,0;.6225,3.162,0;.5512,1.7496,0;1.2931,2.4202,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;1.6996,3.4617,0;2.3702,2.7199,0;2.4058,3.4261,0;.9934,3.4973,0;.2516,2.8267,0;.2872,3.5329,0;.8865,1.3787,0;.2159,2.1205,0;.1803,1.4143,0;
Duplicates	ChEBI180604_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180604_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180604_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180604_m2.sdf