CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14651_p0 (11940)

Formula C₂₈H₃₈ClN₃O₂S

MW 516.14

InChIKey PWEGQJCIAMJJHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.05

logP 6.4048

PSA 61.32

MR 157.853

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.78771

PM7_Total_Energy_ev -5545.3415

PM7_Electronic_Energy_ev -51420.68953

PM7_Dipole_Debye 3.85626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.671

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 544.49

PM7_COSMO_Volue_cubic_ang 637.23

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 7.671

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -4.075

PM7_Electronigativity_ev 4.075

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 2.3089022525027807

OPENEYE_Name 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl heptanoate

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCOC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

InChI_3D 1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

AuxInfo 1/0/N:18,20,22,23,21,1,2,24,3,4,19,6,5,26,25,14,15,16,17,27,28,7,12,8,9,10,11,13,35,30,31,29,32,33,34/E:(16,17)(18,19)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s14;s15;;s13;s18;s19;s20;s21s22;;s24;s24;;s27;s8s9s25;s14s15s26;s16s17s27;d13;s13s28;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.7098,10.0146,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;1.6937,16.0145,0;1.7071,11.0145,0;1.6964,15.0145,0;1.7044,12.0145,0;1.6991,14.0145,0;1.7018,13.0145,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5825,7.5169,0;2.5798,8.5169,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;.8451,9.5122,0;2.5771,9.5169,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;1.1937,16.0132,0;2.1937,16.0159,0;1.6924,16.5145,0;1.2071,11.0132,0;2.2071,11.0159,0;2.1964,15.0159,0;1.1964,15.0132,0;1.2044,12.0132,0;2.2044,12.0159,0;2.1991,14.0159,0;1.1991,14.0132,0;1.2018,13.0132,0;2.2018,13.0159,0;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;3.0825,7.5182,0;2.0825,7.5155,0;2.0798,8.5155,0;3.0798,8.5182,0;

Duplicates DB14651_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p0.sdf

Formula	C₂₈H₃₈ClN₃O₂S
MW	516.14
InChIKey	PWEGQJCIAMJJHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.05
logP	6.4048
PSA	61.32
MR	157.853
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.78771
PM7_Total_Energy_ev	-5545.3415
PM7_Electronic_Energy_ev	-51420.68953
PM7_Dipole_Debye	3.85626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.671
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	544.49
PM7_COSMO_Volue_cubic_ang	637.23
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	7.671
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-4.075
PM7_Electronigativity_ev	4.075
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	2.3089022525027807
OPENEYE_Name	2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl heptanoate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCOC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
InChI_3D	1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
AuxInfo	1/0/N:18,20,22,23,21,1,2,24,3,4,19,6,5,26,25,14,15,16,17,27,28,7,12,8,9,10,11,13,35,30,31,29,32,33,34/E:(16,17)(18,19)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s14;s15;;s13;s18;s19;s20;s21s22;;s24;s24;;s27;s8s9s25;s14s15s26;s16s17s27;d13;s13s28;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;1.7098,10.0146,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;1.6937,16.0145,0;1.7071,11.0145,0;1.6964,15.0145,0;1.7044,12.0145,0;1.6991,14.0145,0;1.7018,13.0145,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5825,7.5169,0;2.5798,8.5169,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;.8451,9.5122,0;2.5771,9.5169,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;1.1937,16.0132,0;2.1937,16.0159,0;1.6924,16.5145,0;1.2071,11.0132,0;2.2071,11.0159,0;2.1964,15.0159,0;1.1964,15.0132,0;1.2044,12.0132,0;2.2044,12.0159,0;2.1991,14.0159,0;1.1991,14.0132,0;1.2018,13.0132,0;2.2018,13.0159,0;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;3.0825,7.5182,0;2.0825,7.5155,0;2.0798,8.5155,0;3.0798,8.5182,0;
Duplicates	DB14651_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p0.sdf