CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13784_s0_p7 (11575)

Formula C₂₄H₃₄N₃O₂S

MW 428.61

InChIKey MSYUMPGNGDNTIQ-MVDMQBJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.7069

PSA 65.68

MR 135.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.0616

PM7_Total_Energy_ev -4725.88433

PM7_Electronic_Energy_ev -45505.57826

PM7_Dipole_Debye 8.68784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.655

PM7_LUMO_Energy_ev -3.193

PM7_COSMO_Area_square_ang 426.54

PM7_COSMO_Volue_cubic_ang 536.41

PM7_Electron_Affinity_ev 3.193

PM7_Ionization_Energy_ev 10.655

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -6.924

PM7_Electronigativity_ev 6.924

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 6.424789064593942

OPENEYE_Name 2-[2-[4-[(2~{R})-2-methyl-3-phenothiazin-10-yl-propyl]piperazin-4-ium-1-yl]ethoxy]ethanol

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC(C)C[NH+]4CCN(CC4)CCOCCO

Canonical_SMILES OCCOCCN1CC[NH+](CC1)C[C@@H](CN1c2ccccc2Sc2c1cccc2)C

InChI 1/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3/p+1/fC24H34N3O2S/h26H/q+1

InChI_3D 1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,13,14,15,16,18,22,21,23,20,19,24,9,10,11,12,26,27,25,28,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(23,24)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;;;s18;;s22;s17s19s20;s9s10s19;s13s14s18;s15s16s20;s22;s21s23;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s27;/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;.949,5.8503,0;2.2728,6.9715,0;1.5986,5.0833,0;2.9224,6.2045,0;3.5959,2.5094,0;.643,7.5537,0;2.5985,1.5067,0;2.5932,3.5067,0;-.0033,8.3168,0;-1.9422,10.606,0;-1.2959,9.843,0;2.5959,2.5067,0;2.6012,.5067,0;1.2893,6.7906,0;2.5885,5.2567,0;-2.5885,11.3691,0;-.6496,9.0799,0;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;.5153,6.0991,0;.629,5.4661,0;2.7044,7.2239,0;2.0988,7.4403,0;1.1663,4.8322,0;1.77,4.6136,0;3.3575,5.9582,0;3.2413,6.5897,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;.2615,7.2306,0;1.0245,7.8769,0;2.0985,1.5054,0;3.0985,1.508,0;3.0932,3.508,0;2.0932,3.5054,0;.3782,8.6399,0;-.3848,7.9936,0;-1.5607,10.9292,0;-2.3237,10.2829,0;-1.6774,9.5198,0;-.9144,10.1661,0;2.0959,2.5054,0;-2.4197,11.8397,0;3.0815,5.1731,0;

Duplicates DB13784_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p7.sdf

Formula	C₂₄H₃₄N₃O₂S
MW	428.61
InChIKey	MSYUMPGNGDNTIQ-MVDMQBJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.7069
PSA	65.68
MR	135.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.0616
PM7_Total_Energy_ev	-4725.88433
PM7_Electronic_Energy_ev	-45505.57826
PM7_Dipole_Debye	8.68784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.655
PM7_LUMO_Energy_ev	-3.193
PM7_COSMO_Area_square_ang	426.54
PM7_COSMO_Volue_cubic_ang	536.41
PM7_Electron_Affinity_ev	3.193
PM7_Ionization_Energy_ev	10.655
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-6.924
PM7_Electronigativity_ev	6.924
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	6.424789064593942
OPENEYE_Name	2-[2-[4-[(2~{R})-2-methyl-3-phenothiazin-10-yl-propyl]piperazin-4-ium-1-yl]ethoxy]ethanol
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)C[NH+]4CCN(CC4)CCOCCO
Canonical_SMILES	OCCOCCN1CC[NH+](CC1)C[C@@H](CN1c2ccccc2Sc2c1cccc2)C
InChI	1/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3/p+1/fC24H34N3O2S/h26H/q+1
InChI_3D	1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,13,14,15,16,18,22,21,23,20,19,24,9,10,11,12,26,27,25,28,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(23,24)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;;;s18;;s22;s17s19s20;s9s10s19;s13s14s18;s15s16s20;s22;s21s23;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s27;/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;.949,5.8503,0;2.2728,6.9715,0;1.5986,5.0833,0;2.9224,6.2045,0;3.5959,2.5094,0;.643,7.5537,0;2.5985,1.5067,0;2.5932,3.5067,0;-.0033,8.3168,0;-1.9422,10.606,0;-1.2959,9.843,0;2.5959,2.5067,0;2.6012,.5067,0;1.2893,6.7906,0;2.5885,5.2567,0;-2.5885,11.3691,0;-.6496,9.0799,0;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;.5153,6.0991,0;.629,5.4661,0;2.7044,7.2239,0;2.0988,7.4403,0;1.1663,4.8322,0;1.77,4.6136,0;3.3575,5.9582,0;3.2413,6.5897,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;.2615,7.2306,0;1.0245,7.8769,0;2.0985,1.5054,0;3.0985,1.508,0;3.0932,3.508,0;2.0932,3.5054,0;.3782,8.6399,0;-.3848,7.9936,0;-1.5607,10.9292,0;-2.3237,10.2829,0;-1.6774,9.5198,0;-.9144,10.1661,0;2.0959,2.5054,0;-2.4197,11.8397,0;3.0815,5.1731,0;
Duplicates	DB13784_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p7.sdf