CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14061_p0 (11786)

Formula C₂₀H₂₄N₂O₂S

MW 356.48

InChIKey MFZWMTSUNYWVBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.7337

PSA 80.81

MR 107.966

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.14576

PM7_Total_Energy_ev -3919.95613

PM7_Electronic_Energy_ev -31195.22455

PM7_Dipole_Debye 2.16179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 384.63

PM7_COSMO_Volue_cubic_ang 433.44

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 2.7587767346938774

OPENEYE_Name 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one

SMILES c1ccc2c(c1)c(=O)c3c(ccc(c3s2)CO)NCCN(CC)CC

Canonical_SMILES CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC

InChI 1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

InChI_3D 1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

AuxInfo 1/0/N:14,15,17,18,1,2,3,6,4,5,19,20,16,9,7,10,11,8,13,12,21,22,24,23,25/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s7s8;;;s9;s14;s15;;s19;s10s19;s17s18s20;d13;s16;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;5.2154,.0028,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;8.669,2.0169,0;6.9318,5.0139,0;4.3412,-2.5068,0;7.8021,2.5154,0;6.9335,4.0139,0;5.2049,2.0109,0;6.0701,2.5124,0;4.3398,1.5094,0;6.9352,3.0139,0;2.5985,1.5067,0;4.3401,-3.5068,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;5.6486,.2525,0;.8677,-2.0033,0;8.4198,1.5834,0;8.9183,2.4503,0;9.1025,1.7676,0;7.4318,5.0148,0;6.4318,5.013,0;6.9309,5.5139,0;4.8412,-2.5073,0;3.8412,-2.5063,0;7.5529,2.0819,0;8.0514,2.9488,0;6.4335,4.013,0;7.4335,4.0148,0;4.9542,2.4435,0;5.4557,1.5783,0;6.3208,2.0798,0;5.8193,2.945,0;3.9063,1.7586,0;4.7729,-3.7572,0;

Duplicates DB14061_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p0.sdf

Formula	C₂₀H₂₄N₂O₂S
MW	356.48
InChIKey	MFZWMTSUNYWVBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.7337
PSA	80.81
MR	107.966
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.14576
PM7_Total_Energy_ev	-3919.95613
PM7_Electronic_Energy_ev	-31195.22455
PM7_Dipole_Debye	2.16179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	384.63
PM7_COSMO_Volue_cubic_ang	433.44
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	2.7587767346938774
OPENEYE_Name	1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one
SMILES	c1ccc2c(c1)c(=O)c3c(ccc(c3s2)CO)NCCN(CC)CC
Canonical_SMILES	CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC
InChI	1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
InChI_3D	1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
AuxInfo	1/0/N:14,15,17,18,1,2,3,6,4,5,19,20,16,9,7,10,11,8,13,12,21,22,24,23,25/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s7s8;;;s9;s14;s15;;s19;s10s19;s17s18s20;d13;s16;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;5.2154,.0028,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;8.669,2.0169,0;6.9318,5.0139,0;4.3412,-2.5068,0;7.8021,2.5154,0;6.9335,4.0139,0;5.2049,2.0109,0;6.0701,2.5124,0;4.3398,1.5094,0;6.9352,3.0139,0;2.5985,1.5067,0;4.3401,-3.5068,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;5.6486,.2525,0;.8677,-2.0033,0;8.4198,1.5834,0;8.9183,2.4503,0;9.1025,1.7676,0;7.4318,5.0148,0;6.4318,5.013,0;6.9309,5.5139,0;4.8412,-2.5073,0;3.8412,-2.5063,0;7.5529,2.0819,0;8.0514,2.9488,0;6.4335,4.013,0;7.4335,4.0148,0;4.9542,2.4435,0;5.4557,1.5783,0;6.3208,2.0798,0;5.8193,2.945,0;3.9063,1.7586,0;4.7729,-3.7572,0;
Duplicates	DB14061_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14061_p0.sdf