CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14651_p7 (11941)

Formula C₂₈H₃₉ClN₃O₂S

MW 517.15

InChIKey PWEGQJCIAMJJHC-QAIKIFCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.05

logP 6.619

PSA 62.52

MR 158.816

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.15985

PM7_Total_Energy_ev -5552.53757

PM7_Electronic_Energy_ev -52065.64882

PM7_Dipole_Debye 14.85216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -3.942

PM7_COSMO_Area_square_ang 541.73

PM7_COSMO_Volue_cubic_ang 639.44

PM7_Electron_Affinity_ev 3.942

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 5.556

PM7_Global_Hardness_ev 2.778

PM7_Global_Softness_ev 0.3599712023038157

PM7_Chemical_Potential_ev -6.72

PM7_Electronigativity_ev 6.72

PM7_Back_Donation_Energy_ev -0.6945

PM7_Electrophilicity_ev 8.127861771058315

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCOC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)OCC[NH+]1CCN(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/p+1/fC28H39ClN3O2S/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-.8225,9.2003,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;-2.8487,3.5527,0;-1.1602,8.259,0;-2.511,4.494,0;-1.4979,7.3177,0;-2.1733,5.4352,0;-1.8356,6.3765,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.4541,7.8523,0;.8078,8.6154,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;-1.4688,9.9633,0;.1615,9.3784,0;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;-3.3193,3.7216,0;-2.378,3.3839,0;-3.0175,3.0821,0;-1.6308,8.4278,0;-.6896,8.0902,0;-2.0403,4.3251,0;-2.9816,4.6628,0;-1.9685,7.4866,0;-1.0273,7.1489,0;-1.7026,5.2664,0;-2.6439,5.6041,0;-2.3062,6.5453,0;-1.365,6.2076,0;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;1.8357,8.1754,0;1.0726,7.5291,0;.4263,8.2922,0;1.1893,8.9385,0;2.9062,6.9001,0;

Duplicates DB14651_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p7.sdf

Formula	C₂₈H₃₉ClN₃O₂S
MW	517.15
InChIKey	PWEGQJCIAMJJHC-QAIKIFCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.05
logP	6.619
PSA	62.52
MR	158.816
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.15985
PM7_Total_Energy_ev	-5552.53757
PM7_Electronic_Energy_ev	-52065.64882
PM7_Dipole_Debye	14.85216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-3.942
PM7_COSMO_Area_square_ang	541.73
PM7_COSMO_Volue_cubic_ang	639.44
PM7_Electron_Affinity_ev	3.942
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	5.556
PM7_Global_Hardness_ev	2.778
PM7_Global_Softness_ev	0.3599712023038157
PM7_Chemical_Potential_ev	-6.72
PM7_Electronigativity_ev	6.72
PM7_Back_Donation_Energy_ev	-0.6945
PM7_Electrophilicity_ev	8.127861771058315
OPENEYE_Name	2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-ium-1-yl]ethyl heptanoate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCOC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)OCC[NH+]1CCN(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/p+1/fC28H39ClN3O2S/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-.8225,9.2003,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;-2.8487,3.5527,0;-1.1602,8.259,0;-2.511,4.494,0;-1.4979,7.3177,0;-2.1733,5.4352,0;-1.8356,6.3765,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.4541,7.8523,0;.8078,8.6154,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;-1.4688,9.9633,0;.1615,9.3784,0;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;-3.3193,3.7216,0;-2.378,3.3839,0;-3.0175,3.0821,0;-1.6308,8.4278,0;-.6896,8.0902,0;-2.0403,4.3251,0;-2.9816,4.6628,0;-1.9685,7.4866,0;-1.0273,7.1489,0;-1.7026,5.2664,0;-2.6439,5.6041,0;-2.3062,6.5453,0;-1.365,6.2076,0;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;1.8357,8.1754,0;1.0726,7.5291,0;.4263,8.2922,0;1.1893,8.9385,0;2.9062,6.9001,0;
Duplicates	DB14651_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14651_p7.sdf