CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00420_p0 (420)

Formula C₁₇H₂₀N₂S

MW 284.42

InChIKey ZGUGWUXLJSTTMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 3.96

logP 4.306

PSA 31.78

MR 90.069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.09654

PM7_Total_Energy_ev -2906.6445

PM7_Electronic_Energy_ev -21912.20726

PM7_Dipole_Debye 3.89753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.532

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 315.87

PM7_COSMO_Volue_cubic_ang 357.17

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 7.532

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -3.8835

PM7_Electronigativity_ev 3.8835

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 2.066818178703577

OPENEYE_Name ~{N},~{N}-dimethyl-3-phenothiazin-10-yl-propan-1-amine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C

Canonical_SMILES CN(CCCN1c2ccccc2Sc2c1cccc2)C

InChI 1/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

InChI_3D 1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,15,5,6,7,8,17,16,9,10,11,12,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/rA:40nCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;s15;s15;s9s10s16;s13s14s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/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;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;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;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates DB00420_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p0.sdf

Formula	C₁₇H₂₀N₂S
MW	284.42
InChIKey	ZGUGWUXLJSTTMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	3.96
logP	4.306
PSA	31.78
MR	90.069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.09654
PM7_Total_Energy_ev	-2906.6445
PM7_Electronic_Energy_ev	-21912.20726
PM7_Dipole_Debye	3.89753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.532
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	315.87
PM7_COSMO_Volue_cubic_ang	357.17
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	7.532
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-3.8835
PM7_Electronigativity_ev	3.8835
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	2.066818178703577
OPENEYE_Name	~{N},~{N}-dimethyl-3-phenothiazin-10-yl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C
Canonical_SMILES	CN(CCCN1c2ccccc2Sc2c1cccc2)C
InChI	1/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
InChI_3D	1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,15,5,6,7,8,17,16,9,10,11,12,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/rA:40nCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;s15;s15;s9s10s16;s13s14s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/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;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;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;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	DB00420_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p0.sdf