CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3703_p0 (1456)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey KMPWYEUPVWOPIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.1025

PSA 36.36

MR 93.2428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.86473

PM7_Total_Energy_ev -3297.08068

PM7_Electronic_Energy_ev -26739.86153

PM7_Dipole_Debye 5.55163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 315.99

PM7_COSMO_Volue_cubic_ang 372.16

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.9539761253419545

OPENEYE_Name (~{R})-4-quinolyl-[(1~{S},2~{S},4~{S},5~{R})-5-vinylquinuclidin-2-yl]methanol

SMILES c1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O

Canonical_SMILES C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O

InChI 1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2

InChI_3D 1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1

AuxInfo 1/0/N:10,11,1,2,3,4,5,12,6,14,13,15,16,17,7,8,9,18,19,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d5s7;d4s7;;d10;;;s12;;s11s15;s12s13s16;s13;s8s18;d6s9;s14s15s18;s19;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;-.1087,-6.8757,0;.7616,-6.3831,0;.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;3.5983,-1.5109,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;-.113,-7.3757,0;-.5396,-6.622,0;1.1924,-6.6368,0;.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;3.8459,-1.9453,0;

Duplicates ChEBI3703_p0;ChEBI27509_p0;ChEBI92258_p0;ChEBI95206_p0;ChEBI182434_s0_p0;ChEBI182521_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p0.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	KMPWYEUPVWOPIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.1025
PSA	36.36
MR	93.2428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.86473
PM7_Total_Energy_ev	-3297.08068
PM7_Electronic_Energy_ev	-26739.86153
PM7_Dipole_Debye	5.55163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	315.99
PM7_COSMO_Volue_cubic_ang	372.16
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.9539761253419545
OPENEYE_Name	(~{R})-4-quinolyl-[(1~{S},2~{S},4~{S},5~{R})-5-vinylquinuclidin-2-yl]methanol
SMILES	c1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O
Canonical_SMILES	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O
InChI	1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2
InChI_3D	1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
AuxInfo	1/0/N:10,11,1,2,3,4,5,12,6,14,13,15,16,17,7,8,9,18,19,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d5s7;d4s7;;d10;;;s12;;s11s15;s12s13s16;s13;s8s18;d6s9;s14s15s18;s19;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;-.1087,-6.8757,0;.7616,-6.3831,0;.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;3.5983,-1.5109,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;-.113,-7.3757,0;-.5396,-6.622,0;1.1924,-6.6368,0;.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;3.8459,-1.9453,0;
Duplicates	ChEBI3703_p0;ChEBI27509_p0;ChEBI92258_p0;ChEBI95206_p0;ChEBI182434_s0_p0;ChEBI182521_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p0.sdf