CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00680_p7 (747)

Formula C₂₂H₂₆N₃O₄S

MW 428.53

InChIKey FUBVWMNBEHXPSU-LSHKCGADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.3967

PSA 97.61

MR 124.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.08962

PM7_Total_Energy_ev -4963.37836

PM7_Electronic_Energy_ev -42368.57066

PM7_Dipole_Debye 16.46744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev -4.07

PM7_COSMO_Area_square_ang 439.87

PM7_COSMO_Volue_cubic_ang 498.92

PM7_Electron_Affinity_ev 4.07

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 6.268

PM7_Global_Hardness_ev 3.134

PM7_Global_Softness_ev 0.3190810465858328

PM7_Chemical_Potential_ev -7.204

PM7_Electronigativity_ev 7.204

PM7_Back_Donation_Energy_ev -0.7835

PM7_Electrophilicity_ev 8.27977281429483

OPENEYE_Name ethyl ~{N}-[10-(3-morpholin-4-ium-4-ylpropanoyl)phenothiazin-2-yl]carbamate

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)NC(=O)OCC)C(=O)CC[NH+]4CCOCC4

Canonical_SMILES CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1c(S2)cccc1

InChI 1/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)/p+1/fC22H26N3O4S/h23-24H/q+1

InChI_3D 1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)/p+1

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/E:(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;s15;s16;;s13;s20;s19;s8s9s13;s15s16s21;s10s14;d13;d14;s17s18;s14s22;s11s12;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;s24;/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;6.8241,4.3128,0;5.1928,4.9035,0;7.1663,5.258,0;5.535,5.8486,0;9.5452,-.5002,0;3.4612,2.759,0;4.3259,3.2613,0;8.6795,.0004,0;2.6012,.5067,0;5.8391,4.1404,0;6.0818,.5022,0;1.7292,2.7544,0;6.9468,-.9984,0;6.5235,6.0307,0;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;6.824,3.8128,0;7.3166,4.2264,0;4.7591,5.1523,0;4.8728,4.5193,0;7.5993,5.0079,0;7.4886,5.6403,0;5.5321,6.3486,0;5.0422,5.9336,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;3.7124,2.3267,0;3.2101,3.1913,0;4.5771,2.829,0;4.0747,3.6937,0;8.4292,-.4324,0;8.9298,.4333,0;6.0821,1.0022,0;6.0105,3.6706,0;

Duplicates DB00680_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00680_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00680_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00680_p7.sdf

Formula	C₂₂H₂₆N₃O₄S
MW	428.53
InChIKey	FUBVWMNBEHXPSU-LSHKCGADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.3967
PSA	97.61
MR	124.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.08962
PM7_Total_Energy_ev	-4963.37836
PM7_Electronic_Energy_ev	-42368.57066
PM7_Dipole_Debye	16.46744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	-4.07
PM7_COSMO_Area_square_ang	439.87
PM7_COSMO_Volue_cubic_ang	498.92
PM7_Electron_Affinity_ev	4.07
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	6.268
PM7_Global_Hardness_ev	3.134
PM7_Global_Softness_ev	0.3190810465858328
PM7_Chemical_Potential_ev	-7.204
PM7_Electronigativity_ev	7.204
PM7_Back_Donation_Energy_ev	-0.7835
PM7_Electrophilicity_ev	8.27977281429483
OPENEYE_Name	ethyl ~{N}-[10-(3-morpholin-4-ium-4-ylpropanoyl)phenothiazin-2-yl]carbamate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)NC(=O)OCC)C(=O)CC[NH+]4CCOCC4
Canonical_SMILES	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1c(S2)cccc1
InChI	1/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)/p+1/fC22H26N3O4S/h23-24H/q+1
InChI_3D	1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)/p+1
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/E:(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;;s15;s16;;s13;s20;s19;s8s9s13;s15s16s21;s10s14;d13;d14;s17s18;s14s22;s11s12;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;s24;/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;6.8241,4.3128,0;5.1928,4.9035,0;7.1663,5.258,0;5.535,5.8486,0;9.5452,-.5002,0;3.4612,2.759,0;4.3259,3.2613,0;8.6795,.0004,0;2.6012,.5067,0;5.8391,4.1404,0;6.0818,.5022,0;1.7292,2.7544,0;6.9468,-.9984,0;6.5235,6.0307,0;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;6.824,3.8128,0;7.3166,4.2264,0;4.7591,5.1523,0;4.8728,4.5193,0;7.5993,5.0079,0;7.4886,5.6403,0;5.5321,6.3486,0;5.0422,5.9336,0;9.7955,-.0673,0;9.2949,-.933,0;9.978,-.7504,0;3.7124,2.3267,0;3.2101,3.1913,0;4.5771,2.829,0;4.0747,3.6937,0;8.4292,-.4324,0;8.9298,.4333,0;6.0821,1.0022,0;6.0105,3.6706,0;
Duplicates	DB00680_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00680_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00680_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00680_p7.sdf