CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01608_p0 (1838)

Formula C₂₁H₂₃N₃OS

MW 365.49

InChIKey LUALIOATIOESLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.01068

PSA 75.8

MR 112.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.45271

PM7_Total_Energy_ev -3919.71214

PM7_Electronic_Energy_ev -32990.11062

PM7_Dipole_Debye 5.38188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.822

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 369.24

PM7_COSMO_Volue_cubic_ang 448.68

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 7.822

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -4.3715

PM7_Electronigativity_ev 4.3715

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 2.769165664396464

OPENEYE_Name 10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile

SMILES C(#N)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCC(CC4)O

Canonical_SMILES N#Cc1ccc2c(c1)N(CCCN1CCC(CC1)O)c1c(S2)cccc1

InChI 1/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2

InChI_3D 1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2

AuxInfo 1/0/N:2,3,19,5,6,4,7,14,15,21,20,16,17,8,1,9,18,10,11,12,13,22,24,23,25,26/E:(8,9)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;s14;s15;s14s15;;s19;s19;t1;s10s11s20;s16s17s21;s18;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s25;/rC:6.0818,.5022,0;;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.454,6.0219,0;1.719,6.0173,0;3.4567,5.0167,0;1.7217,5.0121,0;2.5851,6.5171,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5905,4.5067,0;1.458,7.8557,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;3.6228,6.4925,0;3.9467,5.9369,0;1.2267,5.9296,0;1.5476,6.487,0;3.9486,5.1058,0;3.6308,4.548,0;1.5501,4.5424,0;1.2292,5.0985,0;2.9051,6.9013,0;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;1.6282,8.3259,0;

Duplicates DB01608_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p0.sdf

Formula	C₂₁H₂₃N₃OS
MW	365.49
InChIKey	LUALIOATIOESLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.01068
PSA	75.8
MR	112.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.45271
PM7_Total_Energy_ev	-3919.71214
PM7_Electronic_Energy_ev	-32990.11062
PM7_Dipole_Debye	5.38188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.822
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	369.24
PM7_COSMO_Volue_cubic_ang	448.68
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	7.822
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-4.3715
PM7_Electronigativity_ev	4.3715
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	2.769165664396464
OPENEYE_Name	10-[3-(4-hydroxy-1-piperidyl)propyl]phenothiazine-2-carbonitrile
SMILES	C(#N)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCC(CC4)O
Canonical_SMILES	N#Cc1ccc2c(c1)N(CCCN1CCC(CC1)O)c1c(S2)cccc1
InChI	1/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
InChI_3D	1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
AuxInfo	1/0/N:2,3,19,5,6,4,7,14,15,21,20,16,17,8,1,9,18,10,11,12,13,22,24,23,25,26/E:(8,9)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;s14;s15;s14s15;;s19;s19;t1;s10s11s20;s16s17s21;s18;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s25;/rC:6.0818,.5022,0;;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.454,6.0219,0;1.719,6.0173,0;3.4567,5.0167,0;1.7217,5.0121,0;2.5851,6.5171,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5905,4.5067,0;1.458,7.8557,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;3.6228,6.4925,0;3.9467,5.9369,0;1.2267,5.9296,0;1.5476,6.487,0;3.9486,5.1058,0;3.6308,4.548,0;1.5501,4.5424,0;1.2292,5.0985,0;2.9051,6.9013,0;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;1.6282,8.3259,0;
Duplicates	DB01608_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p0.sdf