CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187519_m2_p7 (101935)

Formula C₂₁H₂₂FN₂O

MW 337.42

InChIKey XNDCPFTULXRWQH-AZXWXQGVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.8012

PSA 29.46

MR 103.875

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.91657

PM7_Total_Energy_ev -4002.20298

PM7_Electronic_Energy_ev -30700.33062

PM7_Dipole_Debye 18.66582

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -3.539

PM7_COSMO_Area_square_ang 356.27

PM7_COSMO_Volue_cubic_ang 402.78

PM7_Electron_Affinity_ev 3.539

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -6.973

PM7_Electronigativity_ev 6.973

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 7.0796052708212

OPENEYE_Name 2-[(2~{E})-2-fluoro-2-quinuclidin-1-ium-3-ylidene-ethoxy]-9~{H}-carbazole

SMILES c1ccc2c(c1)c3ccc(cc3[nH]2)OCC(=C4C[NH+]5CCC4CC5)F

Canonical_SMILES F/C(=C1/C[N@@H+]2CC[C@H]1CC2)/COc1ccc2c(c1)[nH]c1c2cccc1

InChI 1/C21H21FN2O/c22-19(18-12-24-9-7-14(18)8-10-24)13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15/h1-6,11,14,23H,7-10,12-13H2/p+1/fC21H22FN2O/h24H/q+1

InChI_3D 1S/C21H21FN2O/c22-19(18-12-24-9-7-14(18)8-10-24)13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15/h1-6,11,14,23H,7-10,12-13H2/p+1/b19-18-

AuxInfo 1/1/N:1,2,3,5,6,4,16,17,18,19,7,15,21,20,12,8,9,13,14,10,11,25,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;w13;s13;;;s16;s17;s13s16s17;s14;s10s11;s15s18s19;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;8.2732,2.4186,0;6.5582,2.07,0;8.5726,3.7898,0;10.1905,1.9958,0;7.8351,2.5599,0;10.5173,3.3603,0;8.1619,3.9244,0;8.8511,1.6025,0;6.2408,1.1217,0;2.4666,1.122,0;9.5047,4.3317,0;5.9234,.1734,0;5.8957,2.819,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;8.4347,4.2704,0;8.0728,3.7737,0;10.2464,1.4989,0;10.6896,1.9651,0;7.3763,2.7586,0;7.5602,2.1423,0;10.9756,3.1603,0;10.7947,3.7763,0;8.1031,4.421,0;7.6628,3.9537,0;8.7346,1.1162,0;6.7149,.963,0;5.7667,1.2804,0;2.4659,1.622,0;9.6212,4.8179,0;

Duplicates ChEBI187519_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187519_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187519_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187519_m2_p7.sdf

Formula	C₂₁H₂₂FN₂O
MW	337.42
InChIKey	XNDCPFTULXRWQH-AZXWXQGVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.8012
PSA	29.46
MR	103.875
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.91657
PM7_Total_Energy_ev	-4002.20298
PM7_Electronic_Energy_ev	-30700.33062
PM7_Dipole_Debye	18.66582
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-3.539
PM7_COSMO_Area_square_ang	356.27
PM7_COSMO_Volue_cubic_ang	402.78
PM7_Electron_Affinity_ev	3.539
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-6.973
PM7_Electronigativity_ev	6.973
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	7.0796052708212
OPENEYE_Name	2-[(2~{E})-2-fluoro-2-quinuclidin-1-ium-3-ylidene-ethoxy]-9~{H}-carbazole
SMILES	c1ccc2c(c1)c3ccc(cc3[nH]2)OCC(=C4C[NH+]5CCC4CC5)F
Canonical_SMILES	F/C(=C1/C[N@@H+]2CC[C@H]1CC2)/COc1ccc2c(c1)[nH]c1c2cccc1
InChI	1/C21H21FN2O/c22-19(18-12-24-9-7-14(18)8-10-24)13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15/h1-6,11,14,23H,7-10,12-13H2/p+1/fC21H22FN2O/h24H/q+1
InChI_3D	1S/C21H21FN2O/c22-19(18-12-24-9-7-14(18)8-10-24)13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15/h1-6,11,14,23H,7-10,12-13H2/p+1/b19-18-
AuxInfo	1/1/N:1,2,3,5,6,4,16,17,18,19,7,15,21,20,12,8,9,13,14,10,11,25,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;w13;s13;;;s16;s17;s13s16s17;s14;s10s11;s15s18s19;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;8.2732,2.4186,0;6.5582,2.07,0;8.5726,3.7898,0;10.1905,1.9958,0;7.8351,2.5599,0;10.5173,3.3603,0;8.1619,3.9244,0;8.8511,1.6025,0;6.2408,1.1217,0;2.4666,1.122,0;9.5047,4.3317,0;5.9234,.1734,0;5.8957,2.819,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;8.4347,4.2704,0;8.0728,3.7737,0;10.2464,1.4989,0;10.6896,1.9651,0;7.3763,2.7586,0;7.5602,2.1423,0;10.9756,3.1603,0;10.7947,3.7763,0;8.1031,4.421,0;7.6628,3.9537,0;8.7346,1.1162,0;6.7149,.963,0;5.7667,1.2804,0;2.4659,1.622,0;9.6212,4.8179,0;
Duplicates	ChEBI187519_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187519_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187519_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187519_m2_p7.sdf