CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37993_m2 (12206)

Formula C₂₃H₂₃N₂

MW 327.45

InChIKey AGJZCWVTGOVGBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 4.2317

PSA 8.81

MR 107.952

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.54981

PM7_Total_Energy_ev -3500.88575

PM7_Electronic_Energy_ev -29641.4227

PM7_Dipole_Debye 5.32379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.063

PM7_LUMO_Energy_ev -4.764

PM7_COSMO_Area_square_ang 352.64

PM7_COSMO_Volue_cubic_ang 420.28

PM7_Electron_Affinity_ev 4.764

PM7_Ionization_Energy_ev 11.063

PM7_Energy_Gap_ev 6.299

PM7_Global_Hardness_ev 3.1495

PM7_Global_Softness_ev 0.3175107159866645

PM7_Chemical_Potential_ev -7.9135

PM7_Electronigativity_ev 7.9135

PM7_Back_Donation_Energy_ev -0.787375

PM7_Electrophilicity_ev 9.941813343387839

OPENEYE_Name (2~{E})-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]quinoline

SMILES c1ccc2c(c1)ccc([n+]2CC)C=C3C=Cc4ccccc4N3CC

Canonical_SMILES CC[n+]1c(ccc2c1cccc2)/C=c/1ccc2c(n1CC)cccc2

InChI 1/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1

InChI_3D 1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,5,7,8,9,6,16,10,17,19,11,12,15,18,13,14,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:24+1/rA:48nCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4;d6;d5s6;d7;d8s11;d9s12;s10;s12;d16;s17;s15w18;;;s20;s21;s13d15s22;s14s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;9.3423,.3252,0;0,1.0089,0;9.353,1.334,0;.8707,-.4993,0;2.6039,-.5053,0;8.4663,-.1648,0;.8707,1.5185,0;8.4878,1.8529,0;3.4805,-.0073,0;1.7371,0,0;7.6053,.3437,0;1.7414,1.0089,0;7.6117,1.3526,0;3.4848,1.0014,0;6.7331,-.1523,0;5.8619,.355,0;5.8683,1.3637,0;5.005,1.8683,0;2.6205,4.2625,0;6.7615,3.8654,0;2.6176,3.2625,0;6.7538,2.8654,0;2.6125,1.5125,0;6.746,1.8655,0;-.4326,-.2506,0;9.7722,.0699,0;-.4338,1.2576,0;9.7894,1.5781,0;.8712,-.9993,0;2.6011,-1.0053,0;8.4604,-.6648,0;.8707,2.0185,0;8.4931,2.3528,0;3.9121,-.2597,0;6.7306,-.6523,0;5.4276,.1072,0;5.0077,2.3683,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;7.2615,3.8615,0;6.2616,3.8693,0;6.7654,4.3654,0;3.1176,3.261,0;2.1176,3.2639,0;6.2538,2.8693,0;7.2538,2.8616,0;

Duplicates ChEBI37993_m2;ChEBI37994;ChEBI38002;ChEBI38004_m2;ChEBI38005_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37993_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37993_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37993_m2.sdf

Formula	C₂₃H₂₃N₂
MW	327.45
InChIKey	AGJZCWVTGOVGBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	4.2317
PSA	8.81
MR	107.952
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.54981
PM7_Total_Energy_ev	-3500.88575
PM7_Electronic_Energy_ev	-29641.4227
PM7_Dipole_Debye	5.32379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.063
PM7_LUMO_Energy_ev	-4.764
PM7_COSMO_Area_square_ang	352.64
PM7_COSMO_Volue_cubic_ang	420.28
PM7_Electron_Affinity_ev	4.764
PM7_Ionization_Energy_ev	11.063
PM7_Energy_Gap_ev	6.299
PM7_Global_Hardness_ev	3.1495
PM7_Global_Softness_ev	0.3175107159866645
PM7_Chemical_Potential_ev	-7.9135
PM7_Electronigativity_ev	7.9135
PM7_Back_Donation_Energy_ev	-0.787375
PM7_Electrophilicity_ev	9.941813343387839
OPENEYE_Name	(2~{E})-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]quinoline
SMILES	c1ccc2c(c1)ccc([n+]2CC)C=C3C=Cc4ccccc4N3CC
Canonical_SMILES	CC[n+]1c(ccc2c1cccc2)/C=c/1ccc2c(n1CC)cccc2
InChI	1/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1
InChI_3D	1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,5,7,8,9,6,16,10,17,19,11,12,15,18,13,14,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:24+1/rA:48nCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4;d6;d5s6;d7;d8s11;d9s12;s10;s12;d16;s17;s15w18;;;s20;s21;s13d15s22;s14s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;9.3423,.3252,0;0,1.0089,0;9.353,1.334,0;.8707,-.4993,0;2.6039,-.5053,0;8.4663,-.1648,0;.8707,1.5185,0;8.4878,1.8529,0;3.4805,-.0073,0;1.7371,0,0;7.6053,.3437,0;1.7414,1.0089,0;7.6117,1.3526,0;3.4848,1.0014,0;6.7331,-.1523,0;5.8619,.355,0;5.8683,1.3637,0;5.005,1.8683,0;2.6205,4.2625,0;6.7615,3.8654,0;2.6176,3.2625,0;6.7538,2.8654,0;2.6125,1.5125,0;6.746,1.8655,0;-.4326,-.2506,0;9.7722,.0699,0;-.4338,1.2576,0;9.7894,1.5781,0;.8712,-.9993,0;2.6011,-1.0053,0;8.4604,-.6648,0;.8707,2.0185,0;8.4931,2.3528,0;3.9121,-.2597,0;6.7306,-.6523,0;5.4276,.1072,0;5.0077,2.3683,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;7.2615,3.8615,0;6.2616,3.8693,0;6.7654,4.3654,0;3.1176,3.261,0;2.1176,3.2639,0;6.2538,2.8693,0;7.2538,2.8616,0;
Duplicates	ChEBI37993_m2;ChEBI37994;ChEBI38002;ChEBI38004_m2;ChEBI38005_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37993_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37993_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37993_m2.sdf