CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00777_s0_p0 (876)

Formula C₂₀H₂₄N₂OS

MW 340.48

InChIKey UVOIBTBFPOZKGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.8971

PSA 48.85

MR 105.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.18601

PM7_Total_Energy_ev -3624.70163

PM7_Electronic_Energy_ev -30375.97102

PM7_Dipole_Debye 5.12868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.808

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 354

PM7_COSMO_Volue_cubic_ang 428.78

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 7.808

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 2.6403517686492655

OPENEYE_Name 1-[10-[(2~{S})-2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CC(C)N(C)C

Canonical_SMILES CCC(=O)c1ccc2c(c1)N(C[C@@H](N(C)C)C)c1c(S2)cccc1

InChI 1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3

InChI_3D 1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,1,2,4,5,3,6,7,19,20,8,9,10,13,11,12,22,21,23,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;;s13s14;;s15s19;s9s10s19;s16s17s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;6.0831,2.5022,0;3.5959,2.5094,0;3.4579,4.009,0;1.7258,4.0044,0;6.0824,1.5022,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;3.5972,2.0094,0;3.5945,3.0094,0;4.0959,2.5107,0;3.709,3.5767,0;3.2067,4.4413,0;3.8902,4.2602,0;1.9747,4.4381,0;1.477,3.5707,0;1.2921,4.2532,0;6.5824,1.5019,0;5.5824,1.5026,0;2.0985,1.5054,0;3.0985,1.508,0;2.0959,2.5054,0;

Duplicates DB00777_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p0.sdf

Formula	C₂₀H₂₄N₂OS
MW	340.48
InChIKey	UVOIBTBFPOZKGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.8971
PSA	48.85
MR	105.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.18601
PM7_Total_Energy_ev	-3624.70163
PM7_Electronic_Energy_ev	-30375.97102
PM7_Dipole_Debye	5.12868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.808
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	354
PM7_COSMO_Volue_cubic_ang	428.78
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	7.808
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	2.6403517686492655
OPENEYE_Name	1-[10-[(2~{S})-2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CC(C)N(C)C
Canonical_SMILES	CCC(=O)c1ccc2c(c1)N(C[C@@H](N(C)C)C)c1c(S2)cccc1
InChI	1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3
InChI_3D	1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,1,2,4,5,3,6,7,19,20,8,9,10,13,11,12,22,21,23,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;;s13s14;;s15s19;s9s10s19;s16s17s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;6.0831,2.5022,0;3.5959,2.5094,0;3.4579,4.009,0;1.7258,4.0044,0;6.0824,1.5022,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;3.5972,2.0094,0;3.5945,3.0094,0;4.0959,2.5107,0;3.709,3.5767,0;3.2067,4.4413,0;3.8902,4.2602,0;1.9747,4.4381,0;1.477,3.5707,0;1.2921,4.2532,0;6.5824,1.5019,0;5.5824,1.5026,0;2.0985,1.5054,0;3.0985,1.508,0;2.0959,2.5054,0;
Duplicates	DB00777_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00777_s0_p0.sdf