CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01038_p7 (1216)

Formula C₂₄H₃₂N₃O₂S

MW 426.6

InChIKey XZSMZRXAEFNJCU-IJNOVAGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

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 4.037

PSA 73.52

MR 135.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.48644

PM7_Total_Energy_ev -4699.09339

PM7_Electronic_Energy_ev -43773.16926

PM7_Dipole_Debye 19.16319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 432.03

PM7_COSMO_Volue_cubic_ang 531.55

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 5.894

PM7_Global_Hardness_ev 2.947

PM7_Global_Softness_ev 0.33932813030200204

PM7_Chemical_Potential_ev -6.582

PM7_Electronigativity_ev 6.582

PM7_Back_Donation_Energy_ev -0.73675

PM7_Electrophilicity_ev 7.350309467254835

OPENEYE_Name 1-[10-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]propyl]phenothiazin-2-yl]propan-1-one

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CCCN4CC[NH+](CC4)CCO

Canonical_SMILES OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)CC

InChI 1/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/p+1/fC24H32N3O2S/h26H/q+1

InChI_3D 1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/p+1

AuxInfo 1/1/N:18,19,1,2,20,4,5,3,6,22,21,14,15,16,17,23,24,7,8,9,10,13,11,12,26,27,25,29,28,30/E:(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;s14;s15;;s13s18;;s20;s20;;s23;s9s10s21;s14s15s22;s16s17s23;d13;s24;s11s12;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;s29;s27;/rC:;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;6.0818,.5022,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;6.0831,2.5022,0;6.0824,1.5022,0;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;6.9475,.0016,0;.1615,9.3784,0;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;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;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;6.5824,1.5019,0;5.5824,1.5026,0;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;-.3305,9.2893,0;2.9062,6.9001,0;

Duplicates DB01038_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01038_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01038_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01038_p7.sdf

Formula	C₂₄H₃₂N₃O₂S
MW	426.6
InChIKey	XZSMZRXAEFNJCU-IJNOVAGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
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	4.037
PSA	73.52
MR	135.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.48644
PM7_Total_Energy_ev	-4699.09339
PM7_Electronic_Energy_ev	-43773.16926
PM7_Dipole_Debye	19.16319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	432.03
PM7_COSMO_Volue_cubic_ang	531.55
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	5.894
PM7_Global_Hardness_ev	2.947
PM7_Global_Softness_ev	0.33932813030200204
PM7_Chemical_Potential_ev	-6.582
PM7_Electronigativity_ev	6.582
PM7_Back_Donation_Energy_ev	-0.73675
PM7_Electrophilicity_ev	7.350309467254835
OPENEYE_Name	1-[10-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]propyl]phenothiazin-2-yl]propan-1-one
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CCCN4CC[NH+](CC4)CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)CC
InChI	1/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/p+1/fC24H32N3O2S/h26H/q+1
InChI_3D	1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3/p+1
AuxInfo	1/1/N:18,19,1,2,20,4,5,3,6,22,21,14,15,16,17,23,24,7,8,9,10,13,11,12,26,27,25,29,28,30/E:(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;s14;s15;;s13s18;;s20;s20;;s23;s9s10s21;s14s15s22;s16s17s23;d13;s24;s11s12;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;s29;s27;/rC:;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;6.0818,.5022,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;6.0831,2.5022,0;6.0824,1.5022,0;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;6.9475,.0016,0;.1615,9.3784,0;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;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;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;6.5824,1.5019,0;5.5824,1.5026,0;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;-.3305,9.2893,0;2.9062,6.9001,0;
Duplicates	DB01038_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01038_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01038_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01038_p7.sdf