CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9566_s0_p0 (4359)

Formula C₂₁H₂₆N₂S₂

MW 370.57

InChIKey KLBQZWRITKRQQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.6

logP 5.8885

PSA 57.08

MR 118.012

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.87199

PM7_Total_Energy_ev -3656.14028

PM7_Electronic_Energy_ev -31962.22076

PM7_Dipole_Debye 3.04884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.598

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 380

PM7_COSMO_Volue_cubic_ang 460.95

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 7.598

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -4.061

PM7_Electronigativity_ev 4.061

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 2.3313148148148146

OPENEYE_Name 10-[2-[(1~{R},2~{S})-1-methyl-2-piperidyl]ethyl]-2-methylsulfanyl-phenothiazine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)SC)CCC4CCCCN4C

Canonical_SMILES CSc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1c(S2)cccc1

InChI 1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

InChI_3D 1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:18,19,1,2,13,14,15,3,4,6,5,20,16,21,7,17,12,8,9,10,11,23,22,25,24/rA:51cCCCCCCCCCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;s13;s14;s15;;;s17;s20;s8s9s21;s16s17s18;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.8811,5.9674,0;3.8676,5.8031,0;2.2411,5.199,0;4.2176,4.8608,0;2.5912,4.2567,0;3.9294,3.1454,0;6.0824,1.5022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;3.5812,4.0828,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;2.4467,6.215,0;3.0486,6.4385,0;3.8633,6.3031,0;4.3593,5.8937,0;1.8096,4.9465,0;1.918,5.5805,0;4.6484,5.1146,0;4.543,4.4812,0;2.0992,4.1676,0;4.3981,3.3195,0;3.4607,2.9713,0;4.1035,2.6767,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;

Duplicates ChEBI9566_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p0.sdf

Formula	C₂₁H₂₆N₂S₂
MW	370.57
InChIKey	KLBQZWRITKRQQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.6
logP	5.8885
PSA	57.08
MR	118.012
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.87199
PM7_Total_Energy_ev	-3656.14028
PM7_Electronic_Energy_ev	-31962.22076
PM7_Dipole_Debye	3.04884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.598
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	380
PM7_COSMO_Volue_cubic_ang	460.95
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	7.598
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-4.061
PM7_Electronigativity_ev	4.061
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	2.3313148148148146
OPENEYE_Name	10-[2-[(1~{R},2~{S})-1-methyl-2-piperidyl]ethyl]-2-methylsulfanyl-phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)SC)CCC4CCCCN4C
Canonical_SMILES	CSc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1c(S2)cccc1
InChI	1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
InChI_3D	1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:18,19,1,2,13,14,15,3,4,6,5,20,16,21,7,17,12,8,9,10,11,23,22,25,24/rA:51cCCCCCCCCCCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s13;s13;s14;s15;;;s17;s20;s8s9s21;s16s17s18;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.8811,5.9674,0;3.8676,5.8031,0;2.2411,5.199,0;4.2176,4.8608,0;2.5912,4.2567,0;3.9294,3.1454,0;6.0824,1.5022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;3.5812,4.0828,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;2.4467,6.215,0;3.0486,6.4385,0;3.8633,6.3031,0;4.3593,5.8937,0;1.8096,4.9465,0;1.918,5.5805,0;4.6484,5.1146,0;4.543,4.4812,0;2.0992,4.1676,0;4.3981,3.3195,0;3.4607,2.9713,0;4.1035,2.6767,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;
Duplicates	ChEBI9566_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9566_s0_p0.sdf