CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31821_s0_p0 (9813)

Formula C₂₀H₂₂N₂S

MW 322.47

InChIKey HOKDBMAJZXIPGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.634

PSA 31.78

MR 104.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.83785

PM7_Total_Energy_ev -3302.43202

PM7_Electronic_Energy_ev -28130.38098

PM7_Dipole_Debye 3.59211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.652

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 323.85

PM7_COSMO_Volue_cubic_ang 395.89

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 7.652

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -3.9455

PM7_Electronigativity_ev 3.9455

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 2.0999555173344127

OPENEYE_Name 10-[[(3~{R})-quinuclidin-3-yl]methyl]phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC4CN5CCC4CC5

Canonical_SMILES c1ccc2c(c1)N(C[C@H]1CN3CC[C@H]1CC3)c1c(S2)cccc1

InChI 1/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2

InChI_3D 1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,15,16,17,20,18,19,9,10,11,12,22,21,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)/rA:45cCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s13s14;s17s18;s19;s9s10s20;s15s16s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.637,3.7149,0;3.0057,5.6434,0;4.015,3.4485,0;4.3884,5.4048,0;3.9765,3.0181,0;2.1154,4.5682,0;2.5939,3.2567,0;2.5985,1.5067,0;2.6012,.5067,0;4.8809,4.0909,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.6648,3.2157,0;2.1597,3.5661,0;2.5713,5.891,0;3.1746,6.114,0;4.4021,3.132,0;3.8028,2.9957,0;4.3856,5.9048,0;4.8801,5.4954,0;4.4094,2.7679,0;3.8063,2.5479,0;1.6227,4.6532,0;2.1016,3.169,0;3.0985,1.508,0;2.0985,1.5054,0;

Duplicates ChEBI31821_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p0.sdf

Formula	C₂₀H₂₂N₂S
MW	322.47
InChIKey	HOKDBMAJZXIPGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.634
PSA	31.78
MR	104.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.83785
PM7_Total_Energy_ev	-3302.43202
PM7_Electronic_Energy_ev	-28130.38098
PM7_Dipole_Debye	3.59211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.652
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	323.85
PM7_COSMO_Volue_cubic_ang	395.89
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	7.652
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-3.9455
PM7_Electronigativity_ev	3.9455
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	2.0999555173344127
OPENEYE_Name	10-[[(3~{R})-quinuclidin-3-yl]methyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC4CN5CCC4CC5
Canonical_SMILES	c1ccc2c(c1)N(C[C@H]1CN3CC[C@H]1CC3)c1c(S2)cccc1
InChI	1/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
InChI_3D	1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,15,16,17,20,18,19,9,10,11,12,22,21,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)/rA:45cCCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s13s14;s17s18;s19;s9s10s20;s15s16s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.637,3.7149,0;3.0057,5.6434,0;4.015,3.4485,0;4.3884,5.4048,0;3.9765,3.0181,0;2.1154,4.5682,0;2.5939,3.2567,0;2.5985,1.5067,0;2.6012,.5067,0;4.8809,4.0909,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.6648,3.2157,0;2.1597,3.5661,0;2.5713,5.891,0;3.1746,6.114,0;4.4021,3.132,0;3.8028,2.9957,0;4.3856,5.9048,0;4.8801,5.4954,0;4.4094,2.7679,0;3.8063,2.5479,0;1.6227,4.6532,0;2.1016,3.169,0;3.0985,1.508,0;2.0985,1.5054,0;
Duplicates	ChEBI31821_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p0.sdf