CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35933_p7 (11691)

Formula C₁₉H₂₃N₂

MW 279.4

InChIKey UFJOYVQIDSNLHC-UUAIGKDRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.8258

PSA 17.33

MR 93.0437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.01372

PM7_Total_Energy_ev -3009.36764

PM7_Electronic_Energy_ev -24714.52238

PM7_Dipole_Debye 8.41837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.906

PM7_LUMO_Energy_ev -3.966

PM7_COSMO_Area_square_ang 306.07

PM7_COSMO_Volue_cubic_ang 362.99

PM7_Electron_Affinity_ev 3.966

PM7_Ionization_Energy_ev 11.906

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -7.936

PM7_Electronigativity_ev 7.936

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 7.93200201511335

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

SMILES c1ccc2c(c1)c(ccn2)CC3CC4CC[NH+]3CC4C=C

Canonical_SMILES C=C[C@H]1C[N@@H+]2CC[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/p+1/fC19H23N2/h21H/q+1

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/p+1/t14-,15-,17+/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,12,6,14,13,19,15,16,17,8,18,7,9,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;6.4163,-6.6843,0;6.0842,-5.7411,0;3.9219,-5.2912,0;2.0961,-4.5691,0;4.4408,-3.9872,0;4.8565,-4.1053,0;4.3641,-5.4191,0;2.9863,-5.6444,0;2.5886,-3.2553,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.9713,-3.0166,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;6.9078,-6.7763,0;6.0909,-7.064,0;6.4096,-5.3615,0;4.4176,-5.3571,0;3.979,-5.788,0;1.7718,-4.9497,0;1.6653,-4.3154,0;4.824,-3.666,0;4.846,-4.2801,0;5.183,-3.7266,0;5.2866,-4.3603,0;4.3583,-5.9191,0;2.8109,-6.1126,0;2.0968,-3.1647,0;3.0983,-1.5081,0;2.0983,-1.5025,0;4.1468,-2.5484,0;

Duplicates ChEBI35933_p7;ChEBI59137_s0_p7;ChEBI59138_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p7.sdf

Formula	C₁₉H₂₃N₂
MW	279.4
InChIKey	UFJOYVQIDSNLHC-UUAIGKDRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.8258
PSA	17.33
MR	93.0437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.01372
PM7_Total_Energy_ev	-3009.36764
PM7_Electronic_Energy_ev	-24714.52238
PM7_Dipole_Debye	8.41837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.906
PM7_LUMO_Energy_ev	-3.966
PM7_COSMO_Area_square_ang	306.07
PM7_COSMO_Volue_cubic_ang	362.99
PM7_Electron_Affinity_ev	3.966
PM7_Ionization_Energy_ev	11.906
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-7.936
PM7_Electronigativity_ev	7.936
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	7.93200201511335
OPENEYE_Name	4-[[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-1-ium-2-yl]methyl]quinoline
SMILES	c1ccc2c(c1)c(ccn2)CC3CC4CC[NH+]3CC4C=C
Canonical_SMILES	C=C[C@H]1C[N@@H+]2CC[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/p+1/fC19H23N2/h21H/q+1
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/p+1/t14-,15-,17+/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,12,6,14,13,19,15,16,17,8,18,7,9,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;6.4163,-6.6843,0;6.0842,-5.7411,0;3.9219,-5.2912,0;2.0961,-4.5691,0;4.4408,-3.9872,0;4.8565,-4.1053,0;4.3641,-5.4191,0;2.9863,-5.6444,0;2.5886,-3.2553,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.9713,-3.0166,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;6.9078,-6.7763,0;6.0909,-7.064,0;6.4096,-5.3615,0;4.4176,-5.3571,0;3.979,-5.788,0;1.7718,-4.9497,0;1.6653,-4.3154,0;4.824,-3.666,0;4.846,-4.2801,0;5.183,-3.7266,0;5.2866,-4.3603,0;4.3583,-5.9191,0;2.8109,-6.1126,0;2.0968,-3.1647,0;3.0983,-1.5081,0;2.0983,-1.5025,0;4.1468,-2.5484,0;
Duplicates	ChEBI35933_p7;ChEBI59137_s0_p7;ChEBI59138_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35933_p7.sdf