CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2401_p0 (577)

Formula C₂₃H₂₉N₃O₂S

MW 411.56

InChIKey WNTYBHLDCKXEOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.4327

PSA 72.32

MR 129.265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.88509

PM7_Total_Energy_ev -4541.76386

PM7_Electronic_Energy_ev -40597.15993

PM7_Dipole_Debye 1.61833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.664

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 420.01

PM7_COSMO_Volue_cubic_ang 505.62

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 7.664

PM7_Energy_Gap_ev 6.874

PM7_Global_Hardness_ev 3.437

PM7_Global_Softness_ev 0.2909514111143439

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -0.85925

PM7_Electrophilicity_ev 2.599291387838231

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)C)CCCN4CCN(CC4)CCO

Canonical_SMILES OCCN1CCN(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

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

AuxInfo 1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5825,7.5169,0;2.5798,8.5169,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;6.9475,.0016,0;2.5771,9.5169,0;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;3.0825,7.5182,0;2.0825,7.5155,0;2.0798,8.5155,0;3.0798,8.5182,0;2.1434,9.7657,0;

Duplicates ChEBI2401_p0;ChEBI2402_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p0.sdf

Formula	C₂₃H₂₉N₃O₂S
MW	411.56
InChIKey	WNTYBHLDCKXEOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.4327
PSA	72.32
MR	129.265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.88509
PM7_Total_Energy_ev	-4541.76386
PM7_Electronic_Energy_ev	-40597.15993
PM7_Dipole_Debye	1.61833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.664
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	420.01
PM7_COSMO_Volue_cubic_ang	505.62
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	7.664
PM7_Energy_Gap_ev	6.874
PM7_Global_Hardness_ev	3.437
PM7_Global_Softness_ev	0.2909514111143439
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-0.85925
PM7_Electrophilicity_ev	2.599291387838231
OPENEYE_Name	1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)C)CCCN4CCN(CC4)CCO
Canonical_SMILES	OCCN1CCN(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
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
AuxInfo	1/0/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)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5825,7.5169,0;2.5798,8.5169,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;6.9475,.0016,0;2.5771,9.5169,0;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;3.0825,7.5182,0;2.0825,7.5155,0;2.0798,8.5155,0;3.0798,8.5182,0;2.1434,9.7657,0;
Duplicates	ChEBI2401_p0;ChEBI2402_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2401_p0.sdf