CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32085_p0 (10022)

Formula C₂₃H₂₈N₂O₄

MW 396.49

InChIKey NSBRKSWSLRQPJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.2919

PSA 60.89

MR 115.753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.66333

PM7_Total_Energy_ev -4755.12203

PM7_Electronic_Energy_ev -43008.99761

PM7_Dipole_Debye 5.4017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 403.41

PM7_COSMO_Volue_cubic_ang 483.64

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 3.0259491964748575

OPENEYE_Name ethyl [(~{R})-(6-methoxy-4-quinolyl)-[(1~{R},2~{S},4~{R},5~{R})-5-vinylquinuclidin-2-yl]methyl] carbonate

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

Canonical_SMILES CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@H]2CCN1C[C@@H]2C=C

InChI 1/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3

InChI_3D 1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16+,21-,22+/m0/s1

AuxInfo 1/0/N:10,20,21,11,22,2,1,3,13,5,15,14,4,16,17,18,9,7,6,8,19,23,12,24,25,26,27,28,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;;s13;;s11s16;s13s14s17;s14;;;s20;s7s19;s5d8;s15s16s19;d12;s9s21;s12s22;s12s23;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;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;4.0893,-3.1296,0;.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;4.5748,-5.7305,0;-1.732,-.0025,0;4.0796,-4.8617,0;2.5941,-2.2553,0;2.6125,1.5125,0;3.0664,-4.5746,0;5.0893,-3.1352,0;-.8653,-.5013,0;3.5845,-3.9929,0;3.5941,-2.2608,0;.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;4.1404,-5.9781,0;5.0092,-5.4829,0;4.8224,-6.1649,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.514,-4.6141,0;3.6452,-5.1093,0;2.0942,-2.2525,0;

Duplicates ChEBI32085_p0;ChEBI177568_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p0.sdf

Formula	C₂₃H₂₈N₂O₄
MW	396.49
InChIKey	NSBRKSWSLRQPJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.2919
PSA	60.89
MR	115.753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.66333
PM7_Total_Energy_ev	-4755.12203
PM7_Electronic_Energy_ev	-43008.99761
PM7_Dipole_Debye	5.4017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	403.41
PM7_COSMO_Volue_cubic_ang	483.64
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	3.0259491964748575
OPENEYE_Name	ethyl [(~{R})-(6-methoxy-4-quinolyl)-[(1~{R},2~{S},4~{R},5~{R})-5-vinylquinuclidin-2-yl]methyl] carbonate
SMILES	c1cc(cc2c1nccc2C(C3CC4CCN3CC4C=C)OC(=O)OCC)OC
Canonical_SMILES	CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@H]2CCN1C[C@@H]2C=C
InChI	1/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3
InChI_3D	1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16+,21-,22+/m0/s1
AuxInfo	1/0/N:10,20,21,11,22,2,1,3,13,5,15,14,4,16,17,18,9,7,6,8,19,23,12,24,25,26,27,28,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;;s13;;s11s16;s13s14s17;s14;;;s20;s7s19;s5d8;s15s16s19;d12;s9s21;s12s22;s12s23;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;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;4.0893,-3.1296,0;.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;4.5748,-5.7305,0;-1.732,-.0025,0;4.0796,-4.8617,0;2.5941,-2.2553,0;2.6125,1.5125,0;3.0664,-4.5746,0;5.0893,-3.1352,0;-.8653,-.5013,0;3.5845,-3.9929,0;3.5941,-2.2608,0;.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;4.1404,-5.9781,0;5.0092,-5.4829,0;4.8224,-6.1649,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.514,-4.6141,0;3.6452,-5.1093,0;2.0942,-2.2525,0;
Duplicates	ChEBI32085_p0;ChEBI177568_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p0.sdf