CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01608_p7 (1839)

Formula C₂₁H₂₄N₃OS

MW 366.5

InChIKey LUALIOATIOESLM-YCSAWOPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.22488

PSA 77

MR 113.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.03462

PM7_Total_Energy_ev -3926.89012

PM7_Electronic_Energy_ev -33394.21606

PM7_Dipole_Debye 13.63879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 372.41

PM7_COSMO_Volue_cubic_ang 451.89

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 6.303

PM7_Global_Hardness_ev 3.1515

PM7_Global_Softness_ev 0.31730921783277805

PM7_Chemical_Potential_ev -7.0355

PM7_Electronigativity_ev 7.0355

PM7_Back_Donation_Energy_ev -0.787875

PM7_Electrophilicity_ev 7.853127122005394

OPENEYE_Name 10-[3-(4-hydroxypiperidin-1-ium-1-yl)propyl]phenothiazine-2-carbonitrile

SMILES C(#N)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)O

Canonical_SMILES N#Cc1ccc2c(c1)N(CCC[N@@H+]1CC[C@H](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/p+1/fC21H24N3OS/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;4.2251,5.8592,0;2.8952,6.9735,0;3.5795,5.0887,0;2.2496,6.203,0;3.8797,6.7976,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5885,5.2567,0;3.8801,8.5476,0;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;4.6575,6.1103,0;4.5471,5.4767,0;2.4623,7.2236,0;3.0668,7.4431,0;4.0132,4.8398,0;3.4107,4.6181,0;1.8158,5.9544,0;1.9287,6.5864,0;4.3719,6.8853,0;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;4.3132,8.7975,0;2.096,5.1705,0;

Duplicates DB01608_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p7.sdf

Formula	C₂₁H₂₄N₃OS
MW	366.5
InChIKey	LUALIOATIOESLM-YCSAWOPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.22488
PSA	77
MR	113.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.03462
PM7_Total_Energy_ev	-3926.89012
PM7_Electronic_Energy_ev	-33394.21606
PM7_Dipole_Debye	13.63879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	372.41
PM7_COSMO_Volue_cubic_ang	451.89
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	6.303
PM7_Global_Hardness_ev	3.1515
PM7_Global_Softness_ev	0.31730921783277805
PM7_Chemical_Potential_ev	-7.0355
PM7_Electronigativity_ev	7.0355
PM7_Back_Donation_Energy_ev	-0.787875
PM7_Electrophilicity_ev	7.853127122005394
OPENEYE_Name	10-[3-(4-hydroxypiperidin-1-ium-1-yl)propyl]phenothiazine-2-carbonitrile
SMILES	C(#N)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)O
Canonical_SMILES	N#Cc1ccc2c(c1)N(CCC[N@@H+]1CC[C@H](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/p+1/fC21H24N3OS/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;4.2251,5.8592,0;2.8952,6.9735,0;3.5795,5.0887,0;2.2496,6.203,0;3.8797,6.7976,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5885,5.2567,0;3.8801,8.5476,0;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;4.6575,6.1103,0;4.5471,5.4767,0;2.4623,7.2236,0;3.0668,7.4431,0;4.0132,4.8398,0;3.4107,4.6181,0;1.8158,5.9544,0;1.9287,6.5864,0;4.3719,6.8853,0;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;4.3132,8.7975,0;2.096,5.1705,0;
Duplicates	DB01608_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01608_p7.sdf