CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01246_s0_p0 (1468)

Formula C₁₈H₂₂N₂S

MW 298.45

InChIKey ZZHLYYDVIOPZBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.22

logP 4.552

PSA 31.78

MR 94.876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.10466

PM7_Total_Energy_ev -3056.62449

PM7_Electronic_Energy_ev -24832.89689

PM7_Dipole_Debye 1.07201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.646

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 313.39

PM7_COSMO_Volue_cubic_ang 377.19

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 7.646

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -3.948

PM7_Electronigativity_ev 3.948

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 2.1074505137912385

OPENEYE_Name (2~{R})-~{N},~{N},2-trimethyl-3-phenothiazin-10-yl-propan-1-amine

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

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

InChI 1/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3

InChI_3D 1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,17,16,18,9,10,11,12,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/rA:43cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s13s16s17;s9s10s16;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/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;3.5959,2.5094,0;3.4552,5.009,0;1.7232,5.0044,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;

Duplicates DB01246_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01246_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01246_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01246_s0_p0.sdf

Formula	C₁₈H₂₂N₂S
MW	298.45
InChIKey	ZZHLYYDVIOPZBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.22
logP	4.552
PSA	31.78
MR	94.876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.10466
PM7_Total_Energy_ev	-3056.62449
PM7_Electronic_Energy_ev	-24832.89689
PM7_Dipole_Debye	1.07201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.646
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	313.39
PM7_COSMO_Volue_cubic_ang	377.19
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	7.646
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-3.948
PM7_Electronigativity_ev	3.948
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	2.1074505137912385
OPENEYE_Name	(2~{R})-~{N},~{N},2-trimethyl-3-phenothiazin-10-yl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)CN(C)C
Canonical_SMILES	CN(C[C@H](CN1c2ccccc2Sc2c1cccc2)C)C
InChI	1/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
InChI_3D	1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,17,16,18,9,10,11,12,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/rA:43cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s13s16s17;s9s10s16;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/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;3.5959,2.5094,0;3.4552,5.009,0;1.7232,5.0044,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;
Duplicates	DB01246_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01246_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01246_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01246_s0_p0.sdf