CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28582_p0 (8288)

Formula C₁₉H₂₂N₂O₂

MW 310.4

InChIKey VJFMSYZSFUWQPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.8081

PSA 56.59

MR 95.2658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.95881

PM7_Total_Energy_ev -3592.64512

PM7_Electronic_Energy_ev -29141.11001

PM7_Dipole_Debye 5.27452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 320.06

PM7_COSMO_Volue_cubic_ang 381

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.258284550776279

OPENEYE_Name 4-[(~{R})-hydroxy-[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-2-yl]methyl]quinolin-6-ol

SMILES c1cc(cc2c1nccc2C(C3CC4CCN3CC4C=C)O)O

Canonical_SMILES C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(O)cc2)O

InChI 1/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2

InChI_3D 1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1

AuxInfo 1/0/N:10,11,2,1,3,12,5,14,13,4,15,16,17,9,7,6,8,18,19,20,21,22,23/rA:45cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;s12;;s11s15;s12s13s16;s13;s7s18;s5d8;s14s15s18;s9;s19;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;-.1151,-7.6257,0;.7552,-7.1331,0;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.7701,-5.3831,0;.3064,-4.0664,0;2.5886,-3.2553,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;-.8653,-.5013,0;3.5983,-1.5109,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;-.1194,-8.1257,0;-.546,-7.372,0;1.186,-7.3868,0;.8405,-5.4249,0;.3394,-5.0688,0;.7771,-2.7487,0;1.3828,-2.5325,0;2.5768,-5.528,0;1.9761,-5.6576,0;2.5801,-5.8922,0;1.9745,-6.1054,0;.2769,-5.4653,0;-.1854,-3.9759,0;3.0813,-3.1702,0;2.0983,-1.5025,0;-.8646,-1.0013,0;3.8459,-1.9453,0;

Duplicates ChEBI28582_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p0.sdf

Formula	C₁₉H₂₂N₂O₂
MW	310.4
InChIKey	VJFMSYZSFUWQPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.8081
PSA	56.59
MR	95.2658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.95881
PM7_Total_Energy_ev	-3592.64512
PM7_Electronic_Energy_ev	-29141.11001
PM7_Dipole_Debye	5.27452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	320.06
PM7_COSMO_Volue_cubic_ang	381
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.258284550776279
OPENEYE_Name	4-[(~{R})-hydroxy-[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-2-yl]methyl]quinolin-6-ol
SMILES	c1cc(cc2c1nccc2C(C3CC4CCN3CC4C=C)O)O
Canonical_SMILES	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(O)cc2)O
InChI	1/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2
InChI_3D	1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1
AuxInfo	1/0/N:10,11,2,1,3,12,5,14,13,4,15,16,17,9,7,6,8,18,19,20,21,22,23/rA:45cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;s12;;s11s15;s12s13s16;s13;s7s18;s5d8;s14s15s18;s9;s19;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;-.1151,-7.6257,0;.7552,-7.1331,0;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.7701,-5.3831,0;.3064,-4.0664,0;2.5886,-3.2553,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;-.8653,-.5013,0;3.5983,-1.5109,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;-.1194,-8.1257,0;-.546,-7.372,0;1.186,-7.3868,0;.8405,-5.4249,0;.3394,-5.0688,0;.7771,-2.7487,0;1.3828,-2.5325,0;2.5768,-5.528,0;1.9761,-5.6576,0;2.5801,-5.8922,0;1.9745,-6.1054,0;.2769,-5.4653,0;-.1854,-3.9759,0;3.0813,-3.1702,0;2.0983,-1.5025,0;-.8646,-1.0013,0;3.8459,-1.9453,0;
Duplicates	ChEBI28582_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p0.sdf