CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32085_p7 (10023)

Formula C₂₃H₂₉N₂O₄

MW 397.49

InChIKey NSBRKSWSLRQPJW-GZVKOSCUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.5061

PSA 62.09

MR 116.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.53297

PM7_Total_Energy_ev -4762.37338

PM7_Electronic_Energy_ev -43295.68534

PM7_Dipole_Debye 9.24422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.474

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 412.64

PM7_COSMO_Volue_cubic_ang 490.51

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 11.474

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.716

PM7_Electronigativity_ev 7.716

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 7.921321979776477

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

SMILES c1cc(cc2c1nccc2C(C3CC4CC[NH+]3CC4C=C)OC(=O)OCC)OC

Canonical_SMILES CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@H]2CC[N@@H+]1C[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/p+1/fC23H29N2O4/h25H/q+1

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/p+1/t15-,16+,21-,22+/m0/s1

AuxInfo 1/1/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/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;4.0935,-2.3797,0;.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;6.0838,-4.1228,0;-1.732,-.0025,0;5.5886,-3.254,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;3.5887,-3.2429,0;-.8653,-.5013,0;5.0935,-2.3852,0;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;6.5182,-3.8753,0;5.6494,-4.3704,0;6.3314,-4.5572,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;6.023,-3.0065,0;5.1542,-3.5016,0;2.0983,-1.5025,0;3.5581,-4.6651,0;

Duplicates ChEBI32085_p7;ChEBI177568_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p7.sdf

Formula	C₂₃H₂₉N₂O₄
MW	397.49
InChIKey	NSBRKSWSLRQPJW-GZVKOSCUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.5061
PSA	62.09
MR	116.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.53297
PM7_Total_Energy_ev	-4762.37338
PM7_Electronic_Energy_ev	-43295.68534
PM7_Dipole_Debye	9.24422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.474
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	412.64
PM7_COSMO_Volue_cubic_ang	490.51
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	11.474
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.716
PM7_Electronigativity_ev	7.716
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	7.921321979776477
OPENEYE_Name	ethyl [(~{R})-(6-methoxy-4-quinolyl)-[(1~{R},2~{S},4~{R},5~{R})-5-vinylquinuclidin-1-ium-2-yl]methyl] carbonate
SMILES	c1cc(cc2c1nccc2C(C3CC4CC[NH+]3CC4C=C)OC(=O)OCC)OC
Canonical_SMILES	CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@H]2CC[N@@H+]1C[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/p+1/fC23H29N2O4/h25H/q+1
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/p+1/t15-,16+,21-,22+/m0/s1
AuxInfo	1/1/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/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;4.0935,-2.3797,0;.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;6.0838,-4.1228,0;-1.732,-.0025,0;5.5886,-3.254,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;3.5887,-3.2429,0;-.8653,-.5013,0;5.0935,-2.3852,0;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;6.5182,-3.8753,0;5.6494,-4.3704,0;6.3314,-4.5572,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;6.023,-3.0065,0;5.1542,-3.5016,0;2.0983,-1.5025,0;3.5581,-4.6651,0;
Duplicates	ChEBI32085_p7;ChEBI177568_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32085_p7.sdf