CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31821_s0_p7 (9814)

Formula C₂₀H₂₃N₂S

MW 323.48

InChIKey HOKDBMAJZXIPGC-SBVMFGFVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.8482

PSA 32.98

MR 105.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.94055

PM7_Total_Energy_ev -3309.62508

PM7_Electronic_Energy_ev -28627.6274

PM7_Dipole_Debye 15.39968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 325.12

PM7_COSMO_Volue_cubic_ang 397.85

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 6.634

PM7_Global_Hardness_ev 3.317

PM7_Global_Softness_ev 0.3014772384684956

PM7_Chemical_Potential_ev -6.892

PM7_Electronigativity_ev 6.892

PM7_Back_Donation_Energy_ev -0.82925

PM7_Electrophilicity_ev 7.1600337654507085

OPENEYE_Name 10-[[(3~{S})-quinuclidin-1-ium-3-yl]methyl]phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC4C[NH+]5CCC4CC5

Canonical_SMILES c1ccc2c(c1)N(C[C@H]1C[N@@H+]3CC[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/p+1/fC20H23N2S/h21H/q+1

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/p+1/t16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5.3737,4.0059,0;

Duplicates ChEBI31821_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p7.sdf

Formula	C₂₀H₂₃N₂S
MW	323.48
InChIKey	HOKDBMAJZXIPGC-SBVMFGFVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.8482
PSA	32.98
MR	105.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.94055
PM7_Total_Energy_ev	-3309.62508
PM7_Electronic_Energy_ev	-28627.6274
PM7_Dipole_Debye	15.39968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	325.12
PM7_COSMO_Volue_cubic_ang	397.85
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	6.634
PM7_Global_Hardness_ev	3.317
PM7_Global_Softness_ev	0.3014772384684956
PM7_Chemical_Potential_ev	-6.892
PM7_Electronigativity_ev	6.892
PM7_Back_Donation_Energy_ev	-0.82925
PM7_Electrophilicity_ev	7.1600337654507085
OPENEYE_Name	10-[[(3~{S})-quinuclidin-1-ium-3-yl]methyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC4C[NH+]5CCC4CC5
Canonical_SMILES	c1ccc2c(c1)N(C[C@H]1C[N@@H+]3CC[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/p+1/fC20H23N2S/h21H/q+1
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/p+1/t16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5.3737,4.0059,0;
Duplicates	ChEBI31821_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31821_s0_p7.sdf