CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50003_m1 (14278)

Formula C₂₂H₂₈NO₂

MW 338.47

InChIKey ONNOFKFOZAJDHT-AWFSIBMYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.4731

PSA 53.91

MR 103.193

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.03712

PM7_Total_Energy_ev -3851.57006

PM7_Electronic_Energy_ev -33497.3111

PM7_Dipole_Debye 5.55331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.464

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 361.95

PM7_COSMO_Volue_cubic_ang 437.26

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 12.464

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -8.032

PM7_Electronigativity_ev 8.032

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 7.278093862815885

OPENEYE_Name 6-carboxyhexyl(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenyl)ammonium

SMILES c1ccc2c(c1)CCc3ccccc3C2[NH2+]CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2c1cccc2

InChI 1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/p+1/fC22H28NO2/h23-24H/q+1

InChI_3D 1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/p+1

AuxInfo 1/1/N:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,24,25/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(24,25)/F:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,25,24/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12;s13;s17;s18;s19;s20;s21;s16s22;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;8.3229,-7.8382,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;7.6968,-7.0585,0;7.0707,-6.2787,0;6.4446,-5.499,0;5.8185,-4.7192,0;5.1924,-3.9395,0;4.5664,-3.1597,0;3.9403,-2.38,0;7.9607,-8.7703,0;9.3112,-7.6859,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.535,-1.408,0;7.3069,-7.3715,0;8.0867,-6.7454,0;6.6808,-6.5918,0;7.4606,-5.9657,0;6.0548,-5.812,0;6.8345,-5.1859,0;5.4287,-5.0323,0;6.2084,-4.4062,0;4.8026,-4.2525,0;5.5823,-3.6264,0;4.1765,-3.4728,0;4.9562,-2.8467,0;4.3301,-2.0669,0;3.5504,-2.693,0;9.6243,-8.0758,0;

Duplicates ChEBI50003_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50003_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50003_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50003_m1.sdf

Formula	C₂₂H₂₈NO₂
MW	338.47
InChIKey	ONNOFKFOZAJDHT-AWFSIBMYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.4731
PSA	53.91
MR	103.193
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.03712
PM7_Total_Energy_ev	-3851.57006
PM7_Electronic_Energy_ev	-33497.3111
PM7_Dipole_Debye	5.55331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.464
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	361.95
PM7_COSMO_Volue_cubic_ang	437.26
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	12.464
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-8.032
PM7_Electronigativity_ev	8.032
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	7.278093862815885
OPENEYE_Name	6-carboxyhexyl(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenyl)ammonium
SMILES	c1ccc2c(c1)CCc3ccccc3C2[NH2+]CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2c1cccc2
InChI	1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/p+1/fC22H28NO2/h23-24H/q+1
InChI_3D	1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/p+1
AuxInfo	1/1/N:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,24,25/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(24,25)/F:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,25,24/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12;s13;s17;s18;s19;s20;s21;s16s22;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;8.3229,-7.8382,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;7.6968,-7.0585,0;7.0707,-6.2787,0;6.4446,-5.499,0;5.8185,-4.7192,0;5.1924,-3.9395,0;4.5664,-3.1597,0;3.9403,-2.38,0;7.9607,-8.7703,0;9.3112,-7.6859,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.535,-1.408,0;7.3069,-7.3715,0;8.0867,-6.7454,0;6.6808,-6.5918,0;7.4606,-5.9657,0;6.0548,-5.812,0;6.8345,-5.1859,0;5.4287,-5.0323,0;6.2084,-4.4062,0;4.8026,-4.2525,0;5.5823,-3.6264,0;4.1765,-3.4728,0;4.9562,-2.8467,0;4.3301,-2.0669,0;3.5504,-2.693,0;9.6243,-8.0758,0;
Duplicates	ChEBI50003_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50003_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50003_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50003_m1.sdf