CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35933_p0 (11690)

Formula C₁₉H₂₂N₂

MW 278.4

InChIKey UFJOYVQIDSNLHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.6116

PSA 16.13

MR 92.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.36294

PM7_Total_Energy_ev -3002.07357

PM7_Electronic_Energy_ev -24038.26263

PM7_Dipole_Debye 4.74033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 308.81

PM7_COSMO_Volue_cubic_ang 360.12

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.9083202090807867

OPENEYE_Name 4-[[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-2-yl]methyl]quinoline

SMILES c1ccc2c(c1)c(ccn2)CC3CC4CCN3CC4C=C

Canonical_SMILES C=C[C@H]1CN2CC[C@H]1C[C@@H]2Cc1ccnc2c1cccc2

InChI 1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2

InChI_3D 1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1

AuxInfo 1/0/N:10,11,1,2,3,4,5,12,6,14,13,19,15,16,17,8,18,7,9,20,21/rA:43cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d5s7;d4s7;;d10;;;s12;;s11s15;s12s13s16;s13;s8s18;d6s9;s14s15s18;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;-1.2772,-6.6414,0;-.9346,-5.702,0;1.2326,-5.2762,0;3.0663,-4.5745,0;.7283,-3.9665,0;.3113,-4.08,0;.7891,-5.3992,0;2.1642,-5.6399,0;2.5886,-3.2553,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.2086,-3.0012,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.7696,-6.728,0;-.956,-7.0247,0;-1.2557,-5.3187,0;.7362,-5.3366,0;1.17,-5.7723,0;3.3864,-4.9587,0;3.5,-4.3256,0;.3487,-3.641,0;.3198,-4.2549,0;-.011,-3.6977,0;-.1216,-4.3301,0;.7892,-5.8992,0;2.3344,-6.11,0;3.0813,-3.1702,0;3.0983,-1.5081,0;2.0983,-1.5025,0;

Duplicates ChEBI35933_p0;ChEBI59137_s0_p0;ChEBI59138_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p0.sdf

Formula	C₁₉H₂₂N₂
MW	278.4
InChIKey	UFJOYVQIDSNLHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.6116
PSA	16.13
MR	92.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.36294
PM7_Total_Energy_ev	-3002.07357
PM7_Electronic_Energy_ev	-24038.26263
PM7_Dipole_Debye	4.74033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	308.81
PM7_COSMO_Volue_cubic_ang	360.12
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.9083202090807867
OPENEYE_Name	4-[[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-2-yl]methyl]quinoline
SMILES	c1ccc2c(c1)c(ccn2)CC3CC4CCN3CC4C=C
Canonical_SMILES	C=C[C@H]1CN2CC[C@H]1C[C@@H]2Cc1ccnc2c1cccc2
InChI	1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2
InChI_3D	1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1
AuxInfo	1/0/N:10,11,1,2,3,4,5,12,6,14,13,19,15,16,17,8,18,7,9,20,21/rA:43cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d5s7;d4s7;;d10;;;s12;;s11s15;s12s13s16;s13;s8s18;d6s9;s14s15s18;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;-1.2772,-6.6414,0;-.9346,-5.702,0;1.2326,-5.2762,0;3.0663,-4.5745,0;.7283,-3.9665,0;.3113,-4.08,0;.7891,-5.3992,0;2.1642,-5.6399,0;2.5886,-3.2553,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.2086,-3.0012,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.7696,-6.728,0;-.956,-7.0247,0;-1.2557,-5.3187,0;.7362,-5.3366,0;1.17,-5.7723,0;3.3864,-4.9587,0;3.5,-4.3256,0;.3487,-3.641,0;.3198,-4.2549,0;-.011,-3.6977,0;-.1216,-4.3301,0;.7892,-5.8992,0;2.3344,-6.11,0;3.0813,-3.1702,0;3.0983,-1.5081,0;2.0983,-1.5025,0;
Duplicates	ChEBI35933_p0;ChEBI59137_s0_p0;ChEBI59138_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p0.sdf