CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13382_p0 (11124)

Formula C₁₉H₂₃ClN₂S

MW 346.92

InChIKey DBOUGBAQLIXZLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

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 5.37

logP 5.7396

PSA 31.78

MR 104.693

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.15639

PM7_Total_Energy_ev -3460.05118

PM7_Electronic_Energy_ev -27782.28571

PM7_Dipole_Debye 4.21217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.708

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 368.82

PM7_COSMO_Volue_cubic_ang 422.4

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 7.708

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -4.1055

PM7_Electronigativity_ev 4.1055

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 2.3393657529493406

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-diethyl-propan-1-amine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN(CC)CC

Canonical_SMILES CCN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC

InChI 1/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

InChI_3D 1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

AuxInfo 1/0/N:13,14,17,18,1,2,15,3,4,6,5,19,16,7,12,8,9,10,11,23,21,20,22/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s13;s14;s15;s8s9s16;s17s18s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;4.3199,5.5113,0;.8558,5.5021,0;2.5959,2.5067,0;2.5985,1.5067,0;3.4552,5.009,0;1.7232,5.0044,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;4.571,5.079,0;4.0687,5.9437,0;4.7522,5.7625,0;1.1046,5.9357,0;.607,5.0684,0;.4221,5.7509,0;2.0959,2.5054,0;3.0959,2.508,0;2.0985,1.5054,0;3.0985,1.508,0;3.204,5.4413,0;3.7064,4.5767,0;1.4743,4.5707,0;1.972,5.438,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates DB13382_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p0.sdf

Formula	C₁₉H₂₃ClN₂S
MW	346.92
InChIKey	DBOUGBAQLIXZLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
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	5.37
logP	5.7396
PSA	31.78
MR	104.693
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.15639
PM7_Total_Energy_ev	-3460.05118
PM7_Electronic_Energy_ev	-27782.28571
PM7_Dipole_Debye	4.21217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.708
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	368.82
PM7_COSMO_Volue_cubic_ang	422.4
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	7.708
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-4.1055
PM7_Electronigativity_ev	4.1055
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	2.3393657529493406
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-diethyl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN(CC)CC
Canonical_SMILES	CCN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC
InChI	1/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3
InChI_3D	1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3
AuxInfo	1/0/N:13,14,17,18,1,2,15,3,4,6,5,19,16,7,12,8,9,10,11,23,21,20,22/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s13;s14;s15;s8s9s16;s17s18s19;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;4.3199,5.5113,0;.8558,5.5021,0;2.5959,2.5067,0;2.5985,1.5067,0;3.4552,5.009,0;1.7232,5.0044,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;4.571,5.079,0;4.0687,5.9437,0;4.7522,5.7625,0;1.1046,5.9357,0;.607,5.0684,0;.4221,5.7509,0;2.0959,2.5054,0;3.0959,2.508,0;2.0985,1.5054,0;3.0985,1.508,0;3.204,5.4413,0;3.7064,4.5767,0;1.4743,4.5707,0;1.972,5.438,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	DB13382_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13382_p0.sdf