CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187654_p0 (102064)

Formula C₂₂H₂₅N₃O₆S

MW 459.52

InChIKey JGBQVBXTCBGQLU-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 3.9449

PSA 113.63

MR 124.736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.77426

PM7_Total_Energy_ev -5546.26761

PM7_Electronic_Energy_ev -47743.84018

PM7_Dipole_Debye 6.25567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 447.36

PM7_COSMO_Volue_cubic_ang 509.78

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.9814359676267554

OPENEYE_Name ethyl ~{N}-[10-(3-morpholinopropanoyl)-5,5-dioxo-phenothiazin-2-yl]carbamate

SMILES c1ccc2c(c1)N(c3cc(ccc3S2(=O)=O)NC(=O)OCC)C(=O)CCN4CCOCC4

Canonical_SMILES CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1c(S2(=O)=O)cccc1

InChI 1/C22H25N3O6S/c1-2-31-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)32(20,28)29)21(26)9-10-24-11-13-30-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)/f/h23H

InChI_3D 1S/C22H25N3O6S/c1-2-31-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)32(20,28)29)21(26)9-10-24-11-13-30-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)

AuxInfo 1/1/N:19,22,1,2,3,5,4,6,20,21,15,16,17,18,7,10,8,9,11,12,13,14,25,24,23,26,27,28,29,30,31,32/E:(11,12)(13,14)(28,29)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;s15;s16;;s13;s20;s19;s8s9s13;s15s16s21;s10s14;d13;d14;;;s17s18;s14s22;s11s12d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;6.9475,.0016,0;5.185,4.7636,0;6.0565,3.2634,0;6.0542,5.2686,0;6.9257,3.7683,0;9.5452,-.5002,0;3.4612,2.759,0;4.3259,3.2613,0;8.6795,.0004,0;2.6012,.5067,0;5.1906,3.7636,0;6.0818,.5022,0;1.7292,2.7544,0;6.9468,-.9984,0;3.2453,-2.2717,0;1.9609,-2.2705,0;6.9289,4.7735,0;7.8138,.501,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;4.693,4.6746,0;5.0123,5.2329,0;6.3786,2.8809,0;5.7354,2.8802,0;5.731,5.6501,0;6.373,5.6537,0;7.4182,3.8545,0;7.097,3.2986,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;3.2101,3.1913,0;3.7124,2.3267,0;4.0747,3.6937,0;4.5771,2.829,0;8.4292,-.4324,0;8.9298,.4333,0;6.0821,1.0022,0;

Duplicates ChEBI187654_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187654_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187654_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187654_p0.sdf

Formula	C₂₂H₂₅N₃O₆S
MW	459.52
InChIKey	JGBQVBXTCBGQLU-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	3.9449
PSA	113.63
MR	124.736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.77426
PM7_Total_Energy_ev	-5546.26761
PM7_Electronic_Energy_ev	-47743.84018
PM7_Dipole_Debye	6.25567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	447.36
PM7_COSMO_Volue_cubic_ang	509.78
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.9814359676267554
OPENEYE_Name	ethyl ~{N}-[10-(3-morpholinopropanoyl)-5,5-dioxo-phenothiazin-2-yl]carbamate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2(=O)=O)NC(=O)OCC)C(=O)CCN4CCOCC4
Canonical_SMILES	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1c(S2(=O)=O)cccc1
InChI	1/C22H25N3O6S/c1-2-31-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)32(20,28)29)21(26)9-10-24-11-13-30-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)/f/h23H
InChI_3D	1S/C22H25N3O6S/c1-2-31-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)32(20,28)29)21(26)9-10-24-11-13-30-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)
AuxInfo	1/1/N:19,22,1,2,3,5,4,6,20,21,15,16,17,18,7,10,8,9,11,12,13,14,25,24,23,26,27,28,29,30,31,32/E:(11,12)(13,14)(28,29)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;s15;s16;;s13;s20;s19;s8s9s13;s15s16s21;s10s14;d13;d14;;;s17s18;s14s22;s11s12d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;6.9475,.0016,0;5.185,4.7636,0;6.0565,3.2634,0;6.0542,5.2686,0;6.9257,3.7683,0;9.5452,-.5002,0;3.4612,2.759,0;4.3259,3.2613,0;8.6795,.0004,0;2.6012,.5067,0;5.1906,3.7636,0;6.0818,.5022,0;1.7292,2.7544,0;6.9468,-.9984,0;3.2453,-2.2717,0;1.9609,-2.2705,0;6.9289,4.7735,0;7.8138,.501,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;4.693,4.6746,0;5.0123,5.2329,0;6.3786,2.8809,0;5.7354,2.8802,0;5.731,5.6501,0;6.373,5.6537,0;7.4182,3.8545,0;7.097,3.2986,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;3.2101,3.1913,0;3.7124,2.3267,0;4.0747,3.6937,0;4.5771,2.829,0;8.4292,-.4324,0;8.9298,.4333,0;6.0821,1.0022,0;
Duplicates	ChEBI187654_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187654_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187654_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187654_p0.sdf