CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17685_p0 (6546)

Formula C₂₀H₂₄N₂O₃

MW 340.42

InChIKey BSRUJCFCZKMFMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.226

PSA 65.82

MR 100.935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.20274

PM7_Total_Energy_ev -4037.31357

PM7_Electronic_Energy_ev -33582.70423

PM7_Dipole_Debye 1.52554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 350.45

PM7_COSMO_Volue_cubic_ang 418.15

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 3.1594347755367598

OPENEYE_Name (1~{S},3~{S},4~{S},6~{S})-6-[(~{R})-hydroxy-(6-methoxy-4-quinolyl)methyl]-3-vinyl-quinuclidin-3-ol

SMILES c1cc(cc2c1nccc2C(C3CC4CCN3CC4(C=C)O)O)OC

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

InChI 1/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3

InChI_3D 1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1

AuxInfo 1/0/N:10,19,11,2,1,3,12,5,14,13,4,15,16,9,7,6,8,17,20,18,21,22,24,23,25/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;s12;;s12s13;s13;s11s15s16;;s7s17;s5d8;s14s15s17;s18;s20;s9s19;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s23;s24;/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;.3064,-4.0664,0;2.5886,-3.2553,0;.7701,-5.3831,0;-1.732,-.0025,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;-.9561,-5.6707,0;3.5983,-1.5109,0;-.8653,-.5013,0;.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;-.1854,-3.9759,0;3.0813,-3.1702,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.0983,-1.5025,0;-1.2739,-5.2846,0;3.8459,-1.9453,0;

Duplicates ChEBI17685_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17685_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17685_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17685_p0.sdf

Formula	C₂₀H₂₄N₂O₃
MW	340.42
InChIKey	BSRUJCFCZKMFMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.226
PSA	65.82
MR	100.935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.20274
PM7_Total_Energy_ev	-4037.31357
PM7_Electronic_Energy_ev	-33582.70423
PM7_Dipole_Debye	1.52554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	350.45
PM7_COSMO_Volue_cubic_ang	418.15
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	3.1594347755367598
OPENEYE_Name	(1~{S},3~{S},4~{S},6~{S})-6-[(~{R})-hydroxy-(6-methoxy-4-quinolyl)methyl]-3-vinyl-quinuclidin-3-ol
SMILES	c1cc(cc2c1nccc2C(C3CC4CCN3CC4(C=C)O)O)OC
Canonical_SMILES	C=C[C@@]1(O)CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI	1/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3
InChI_3D	1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1
AuxInfo	1/0/N:10,19,11,2,1,3,12,5,14,13,4,15,16,9,7,6,8,17,20,18,21,22,24,23,25/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;s12;;s12s13;s13;s11s15s16;;s7s17;s5d8;s14s15s17;s18;s20;s9s19;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s23;s24;/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;.3064,-4.0664,0;2.5886,-3.2553,0;.7701,-5.3831,0;-1.732,-.0025,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;-.9561,-5.6707,0;3.5983,-1.5109,0;-.8653,-.5013,0;.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;-.1854,-3.9759,0;3.0813,-3.1702,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.0983,-1.5025,0;-1.2739,-5.2846,0;3.8459,-1.9453,0;
Duplicates	ChEBI17685_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17685_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17685_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17685_p0.sdf