CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3703_p7 (1457)

Formula C₁₉H₂₃N₂O

MW 295.4

InChIKey KMPWYEUPVWOPIM-IIIBJOLDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.3167

PSA 37.56

MR 94.2055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.23102

PM7_Total_Energy_ev -3304.35394

PM7_Electronic_Energy_ev -27265.70428

PM7_Dipole_Debye 7.12793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.134

PM7_LUMO_Energy_ev -4.235

PM7_COSMO_Area_square_ang 313.41

PM7_COSMO_Volue_cubic_ang 374.72

PM7_Electron_Affinity_ev 4.235

PM7_Ionization_Energy_ev 12.134

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -8.1845

PM7_Electronigativity_ev 8.1845

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 8.480319059374605

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

SMILES c1ccc2c(c1)c(ccn2)C(C3CC4CC[NH+]3CC4C=C)O

Canonical_SMILES C=C[C@H]1C[N@@H+]2CC[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/p+1/fC19H23N2O/h21H/q+1

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/p+1/t13-,14-,18-,19+/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,12,6,14,13,15,16,17,7,8,9,18,19,20,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.5581,-4.6651,0;

Duplicates ChEBI3703_p7;ChEBI27509_p7;ChEBI92258_p7;ChEBI95206_p7;ChEBI182434_s0_p7;ChEBI182521_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p7.sdf

Formula	C₁₉H₂₃N₂O
MW	295.4
InChIKey	KMPWYEUPVWOPIM-IIIBJOLDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.3167
PSA	37.56
MR	94.2055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.23102
PM7_Total_Energy_ev	-3304.35394
PM7_Electronic_Energy_ev	-27265.70428
PM7_Dipole_Debye	7.12793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.134
PM7_LUMO_Energy_ev	-4.235
PM7_COSMO_Area_square_ang	313.41
PM7_COSMO_Volue_cubic_ang	374.72
PM7_Electron_Affinity_ev	4.235
PM7_Ionization_Energy_ev	12.134
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-8.1845
PM7_Electronigativity_ev	8.1845
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	8.480319059374605
OPENEYE_Name	(~{R})-4-quinolyl-[(1~{S},2~{S},4~{S},5~{R})-5-vinylquinuclidin-1-ium-2-yl]methanol
SMILES	c1ccc2c(c1)c(ccn2)C(C3CC4CC[NH+]3CC4C=C)O
Canonical_SMILES	C=C[C@H]1C[N@@H+]2CC[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/p+1/fC19H23N2O/h21H/q+1
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/p+1/t13-,14-,18-,19+/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,12,6,14,13,15,16,17,7,8,9,18,19,20,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.5581,-4.6651,0;
Duplicates	ChEBI3703_p7;ChEBI27509_p7;ChEBI92258_p7;ChEBI95206_p7;ChEBI182434_s0_p7;ChEBI182521_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3703_p7.sdf