CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28582_p7 (8289)

Formula C₁₉H₂₃N₂O₂

MW 311.4

InChIKey VJFMSYZSFUWQPZ-XXJVFGHONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 3.0223

PSA 57.79

MR 96.2285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.81981

PM7_Total_Energy_ev -3599.97091

PM7_Electronic_Energy_ev -29512.60664

PM7_Dipole_Debye 11.74435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.748

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 324.17

PM7_COSMO_Volue_cubic_ang 384.66

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 11.748

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -7.888

PM7_Electronigativity_ev 7.888

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 8.059655958549223

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

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

Canonical_SMILES C=C[C@H]1C[N@@H+]2CC[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/p+1/fC19H23N2O2/h21H/q+1

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/p+1/t12-,13-,18+,19+/m0/s1

AuxInfo 1/1/N:10,11,2,1,3,12,5,14,13,4,15,16,17,9,7,6,8,18,19,20,21,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.5581,-4.6651,0;

Duplicates ChEBI28582_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p7.sdf

Formula	C₁₉H₂₃N₂O₂
MW	311.4
InChIKey	VJFMSYZSFUWQPZ-XXJVFGHONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	3.0223
PSA	57.79
MR	96.2285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.81981
PM7_Total_Energy_ev	-3599.97091
PM7_Electronic_Energy_ev	-29512.60664
PM7_Dipole_Debye	11.74435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.748
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	324.17
PM7_COSMO_Volue_cubic_ang	384.66
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	11.748
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-7.888
PM7_Electronigativity_ev	7.888
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	8.059655958549223
OPENEYE_Name	4-[(~{R})-hydroxy-[(1~{S},2~{R},4~{S},5~{R})-5-vinylquinuclidin-1-ium-2-yl]methyl]quinolin-6-ol
SMILES	c1cc(cc2c1nccc2C(C3CC4CC[NH+]3CC4C=C)O)O
Canonical_SMILES	C=C[C@H]1C[N@@H+]2CC[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/p+1/fC19H23N2O2/h21H/q+1
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/p+1/t12-,13-,18+,19+/m0/s1
AuxInfo	1/1/N:10,11,2,1,3,12,5,14,13,4,15,16,17,9,7,6,8,18,19,20,21,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.5581,-4.6651,0;
Duplicates	ChEBI28582_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28582_p7.sdf