CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13784_s0_p0 (11574)

Formula C₂₄H₃₃N₃O₂S

MW 427.6

InChIKey MSYUMPGNGDNTIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.4927

PSA 64.48

MR 134.577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.59058

PM7_Total_Energy_ev -4718.21971

PM7_Electronic_Energy_ev -42492.42507

PM7_Dipole_Debye 1.82803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.572

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 452.93

PM7_COSMO_Volue_cubic_ang 537.46

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 7.572

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -3.8855

PM7_Electronigativity_ev 3.8855

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 2.047621083683711

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

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC(C)CN4CCN(CC4)CCOCCO

Canonical_SMILES OCCOCCN1CCN(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

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/t20-/m0/s1

AuxInfo 1/0/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;3.5959,2.5094,0;2.5825,7.5169,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5798,8.5169,0;2.5718,11.5169,0;2.5745,10.5169,0;2.5959,2.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;2.5691,12.5169,0;2.5771,9.5169,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;3.0825,7.5182,0;2.0825,7.5155,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0798,8.5155,0;3.0798,8.5182,0;2.0718,11.5155,0;3.0718,11.5182,0;3.0745,10.5182,0;2.0745,10.5155,0;2.0959,2.5054,0;2.1354,12.7657,0;

Duplicates DB13784_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p0.sdf

Formula	C₂₄H₃₃N₃O₂S
MW	427.6
InChIKey	MSYUMPGNGDNTIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.4927
PSA	64.48
MR	134.577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.59058
PM7_Total_Energy_ev	-4718.21971
PM7_Electronic_Energy_ev	-42492.42507
PM7_Dipole_Debye	1.82803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.572
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	452.93
PM7_COSMO_Volue_cubic_ang	537.46
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	7.572
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-3.8855
PM7_Electronigativity_ev	3.8855
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	2.047621083683711
OPENEYE_Name	2-[2-[4-[(2~{S})-2-methyl-3-phenothiazin-10-yl-propyl]piperazin-1-yl]ethoxy]ethanol
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)CN4CCN(CC4)CCOCCO
Canonical_SMILES	OCCOCCN1CCN(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
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/t20-/m0/s1
AuxInfo	1/0/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;3.5959,2.5094,0;2.5825,7.5169,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5798,8.5169,0;2.5718,11.5169,0;2.5745,10.5169,0;2.5959,2.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;2.5691,12.5169,0;2.5771,9.5169,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;3.0825,7.5182,0;2.0825,7.5155,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0798,8.5155,0;3.0798,8.5182,0;2.0718,11.5155,0;3.0718,11.5182,0;3.0745,10.5182,0;2.0745,10.5155,0;2.0959,2.5054,0;2.1354,12.7657,0;
Duplicates	DB13784_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13784_s0_p0.sdf