CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15596_s0_p0 (12533)

Formula C₁₉H₂₅N₃S

MW 327.49

InChIKey YZQNFFLGIYEXMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.8461

PSA 35.02

MR 102.579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.70668

PM7_Total_Energy_ev -3405.56111

PM7_Electronic_Energy_ev -29701.19834

PM7_Dipole_Debye 5.0239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.368

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 333.99

PM7_COSMO_Volue_cubic_ang 419.66

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 7.368

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -3.6865

PM7_Electronigativity_ev 3.6865

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 1.8457533953551541

OPENEYE_Name (2~{R})-~{N}1,~{N}1,~{N}2,~{N}2-tetramethyl-3-phenothiazin-10-yl-propane-1,2-diamine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC(CN(C)C)N(C)C

Canonical_SMILES CN(C[C@@H](N(C)C)CN1c2ccccc2Sc2c1cccc2)C

InChI 1/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3

InChI_3D 1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,18,17,19,9,10,11,12,21,22,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/rA:48cCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;;s17s18;s9s10s17;s13s14s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/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;.0915,4.116,0;.0962,2.384,0;3.4559,4.759,0;1.7238,4.7544,0;2.5965,2.2567,0;1.5939,3.254,0;2.5939,3.2567,0;2.6012,.5067,0;.5939,3.2513,0;2.5912,4.2567,0;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;-.3408,3.8649,0;.5239,4.3672,0;-.1596,4.5484,0;-.3375,2.6328,0;.5299,2.1351,0;-.1527,1.9503,0;3.707,4.3267,0;3.8882,5.0102,0;3.2047,5.1913,0;1.9727,5.1881,0;1.475,4.3207,0;1.2901,5.0032,0;3.0965,2.258,0;2.0965,2.2554,0;1.5952,2.754,0;1.5925,3.754,0;3.0939,3.258,0;

Duplicates DB15596_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.sdf

Formula	C₁₉H₂₅N₃S
MW	327.49
InChIKey	YZQNFFLGIYEXMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.8461
PSA	35.02
MR	102.579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.70668
PM7_Total_Energy_ev	-3405.56111
PM7_Electronic_Energy_ev	-29701.19834
PM7_Dipole_Debye	5.0239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.368
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	333.99
PM7_COSMO_Volue_cubic_ang	419.66
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	7.368
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-3.6865
PM7_Electronigativity_ev	3.6865
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	1.8457533953551541
OPENEYE_Name	(2~{R})-~{N}1,~{N}1,~{N}2,~{N}2-tetramethyl-3-phenothiazin-10-yl-propane-1,2-diamine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(CN(C)C)N(C)C
Canonical_SMILES	CN(C[C@@H](N(C)C)CN1c2ccccc2Sc2c1cccc2)C
InChI	1/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
InChI_3D	1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,18,17,19,9,10,11,12,21,22,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/rA:48cCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;;s17s18;s9s10s17;s13s14s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/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;.0915,4.116,0;.0962,2.384,0;3.4559,4.759,0;1.7238,4.7544,0;2.5965,2.2567,0;1.5939,3.254,0;2.5939,3.2567,0;2.6012,.5067,0;.5939,3.2513,0;2.5912,4.2567,0;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;-.3408,3.8649,0;.5239,4.3672,0;-.1596,4.5484,0;-.3375,2.6328,0;.5299,2.1351,0;-.1527,1.9503,0;3.707,4.3267,0;3.8882,5.0102,0;3.2047,5.1913,0;1.9727,5.1881,0;1.475,4.3207,0;1.2901,5.0032,0;3.0965,2.258,0;2.0965,2.2554,0;1.5952,2.754,0;1.5925,3.754,0;3.0939,3.258,0;
Duplicates	DB15596_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15596_s0_p0.sdf