CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2401_p7 (578)

Formula C₂₃H₃₀N₃O₂S

MW 412.57

InChIKey WNTYBHLDCKXEOT-JPZZERLGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

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 2.25

logP 3.6469

PSA 73.52

MR 130.228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.52191

PM7_Total_Energy_ev -4549.19697

PM7_Electronic_Energy_ev -41269.5871

PM7_Dipole_Debye 19.22795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -3.64

PM7_COSMO_Area_square_ang 419.25

PM7_COSMO_Volue_cubic_ang 508.25

PM7_Electron_Affinity_ev 3.64

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 5.901

PM7_Global_Hardness_ev 2.9505

PM7_Global_Softness_ev 0.3389256058295204

PM7_Chemical_Potential_ev -6.5905

PM7_Electronigativity_ev 6.5905

PM7_Back_Donation_Energy_ev -0.737625

PM7_Electrophilicity_ev 7.360564353499407

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

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

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

InChI 1/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1/fC23H30N3O2S/h25H/q+1

InChI_3D 1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,19,4,5,3,6,21,20,14,15,16,17,22,23,7,13,8,9,10,11,12,25,26,24,28,27,29/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;s14;s15;s13;;s19;s19;;s22;s9s10s20;s14s15s21;s16s17s22;d13;s23;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;s28;s26;/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;6.0824,1.5022,0;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;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;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 ChEBI2401_p7;ChEBI2402_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p7.sdf

Formula	C₂₃H₃₀N₃O₂S
MW	412.57
InChIKey	WNTYBHLDCKXEOT-JPZZERLGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
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	2.25
logP	3.6469
PSA	73.52
MR	130.228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.52191
PM7_Total_Energy_ev	-4549.19697
PM7_Electronic_Energy_ev	-41269.5871
PM7_Dipole_Debye	19.22795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-3.64
PM7_COSMO_Area_square_ang	419.25
PM7_COSMO_Volue_cubic_ang	508.25
PM7_Electron_Affinity_ev	3.64
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	5.901
PM7_Global_Hardness_ev	2.9505
PM7_Global_Softness_ev	0.3389256058295204
PM7_Chemical_Potential_ev	-6.5905
PM7_Electronigativity_ev	6.5905
PM7_Back_Donation_Energy_ev	-0.737625
PM7_Electrophilicity_ev	7.360564353499407
OPENEYE_Name	1-[10-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]propyl]phenothiazin-2-yl]ethanone
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)C)CCCN4CC[NH+](CC4)CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C
InChI	1/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1/fC23H30N3O2S/h25H/q+1
InChI_3D	1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,19,4,5,3,6,21,20,14,15,16,17,22,23,7,13,8,9,10,11,12,25,26,24,28,27,29/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;s14;s15;s13;;s19;s19;;s22;s9s10s20;s14s15s21;s16s17s22;d13;s23;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;s28;s26;/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;6.0824,1.5022,0;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;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;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	ChEBI2401_p7;ChEBI2402_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p7.sdf