CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05549_m1_p7 (5500)

Formula C₂₃H₂₆N₃O₄S

MW 440.54

InChIKey LTZVLHHIAUKGBP-IWAQPNEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.7237

PSA 101.08

MR 124.498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.8691

PM7_Total_Energy_ev -5086.04921

PM7_Electronic_Energy_ev -44524.18919

PM7_Dipole_Debye 18.82094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.667

PM7_LUMO_Energy_ev -3.694

PM7_COSMO_Area_square_ang 417.85

PM7_COSMO_Volue_cubic_ang 505.16

PM7_Electron_Affinity_ev 3.694

PM7_Ionization_Energy_ev 10.667

PM7_Energy_Gap_ev 6.973

PM7_Global_Hardness_ev 3.4865

PM7_Global_Softness_ev 0.286820593718629

PM7_Chemical_Potential_ev -7.1805

PM7_Electronigativity_ev 7.1805

PM7_Back_Donation_Energy_ev -0.871625

PM7_Electrophilicity_ev 7.394174709594149

OPENEYE_Name ~{N}-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide

SMILES c1ccc2c(c1)c3c([nH]c2=O)-c4ccc(cc4C3)S(=O)(=O)NCCC[NH+]5CCOCC5

Canonical_SMILES O=c1[nH]c2c3ccc(cc3Cc2c2c1cccc2)S(=O)(=O)NCCC[NH+]1CCOCC1

InChI 1/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)/p+1/fC23H26N3O4S/h25-26H/q+1

InChI_3D 1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,21,3,4,6,5,23,22,17,18,19,20,7,16,11,12,10,8,9,13,14,15,26,24,25,27,28,29,30,31/E:(10,11)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8;s10d13;s9;s11s13;;;s17;s18;;s21;s21;s14s15;s17s18s22;s23;d15;;;s19s20;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s25;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;.0037,-1.0053,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-.8632,-1.5101,0;-4.3605,-2.5303,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-8.1868,5.1744,0;-6.8568,4.0602,0;-7.5412,5.9449,0;-6.2113,4.8307,0;-7.8418,1.4859,0;-7.8416,2.4859,0;-7.842,.4859,0;-1.7342,-3.0343,0;-7.8413,4.2359,0;-7.8422,-.5141,0;.0111,-3.026,0;-7.4764,-1.8802,0;-6.4761,-.1483,0;-6.5502,5.777,0;-6.9762,-1.0142,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;.4376,-1.2537,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-5.231,-.5097,0;-3.813,-.6209,0;-3.1682,-.6181,0;-8.6191,4.9232,0;-8.5088,5.5568,0;-6.4239,3.8101,0;-7.0284,3.5905,0;-7.9749,6.1937,0;-7.3725,6.4156,0;-5.7775,5.0793,0;-5.8904,4.4473,0;-7.3418,1.4858,0;-8.3418,1.486,0;-8.3416,2.486,0;-7.3416,2.4858,0;-7.342,.4858,0;-8.342,.486,0;-1.7346,-3.5343,0;-8.2752,-.764,0;-8.3335,4.1482,0;

Duplicates DB05549_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05549_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05549_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05549_m1_p7.sdf

Formula	C₂₃H₂₆N₃O₄S
MW	440.54
InChIKey	LTZVLHHIAUKGBP-IWAQPNEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.7237
PSA	101.08
MR	124.498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.8691
PM7_Total_Energy_ev	-5086.04921
PM7_Electronic_Energy_ev	-44524.18919
PM7_Dipole_Debye	18.82094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.667
PM7_LUMO_Energy_ev	-3.694
PM7_COSMO_Area_square_ang	417.85
PM7_COSMO_Volue_cubic_ang	505.16
PM7_Electron_Affinity_ev	3.694
PM7_Ionization_Energy_ev	10.667
PM7_Energy_Gap_ev	6.973
PM7_Global_Hardness_ev	3.4865
PM7_Global_Softness_ev	0.286820593718629
PM7_Chemical_Potential_ev	-7.1805
PM7_Electronigativity_ev	7.1805
PM7_Back_Donation_Energy_ev	-0.871625
PM7_Electrophilicity_ev	7.394174709594149
OPENEYE_Name	~{N}-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
SMILES	c1ccc2c(c1)c3c([nH]c2=O)-c4ccc(cc4C3)S(=O)(=O)NCCC[NH+]5CCOCC5
Canonical_SMILES	O=c1[nH]c2c3ccc(cc3Cc2c2c1cccc2)S(=O)(=O)NCCC[NH+]1CCOCC1
InChI	1/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)/p+1/fC23H26N3O4S/h25-26H/q+1
InChI_3D	1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,21,3,4,6,5,23,22,17,18,19,20,7,16,11,12,10,8,9,13,14,15,26,24,25,27,28,29,30,31/E:(10,11)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8;s10d13;s9;s11s13;;;s17;s18;;s21;s21;s14s15;s17s18s22;s23;d15;;;s19s20;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s25;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;.0037,-1.0053,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-.8632,-1.5101,0;-4.3605,-2.5303,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-8.1868,5.1744,0;-6.8568,4.0602,0;-7.5412,5.9449,0;-6.2113,4.8307,0;-7.8418,1.4859,0;-7.8416,2.4859,0;-7.842,.4859,0;-1.7342,-3.0343,0;-7.8413,4.2359,0;-7.8422,-.5141,0;.0111,-3.026,0;-7.4764,-1.8802,0;-6.4761,-.1483,0;-6.5502,5.777,0;-6.9762,-1.0142,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;.4376,-1.2537,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-5.231,-.5097,0;-3.813,-.6209,0;-3.1682,-.6181,0;-8.6191,4.9232,0;-8.5088,5.5568,0;-6.4239,3.8101,0;-7.0284,3.5905,0;-7.9749,6.1937,0;-7.3725,6.4156,0;-5.7775,5.0793,0;-5.8904,4.4473,0;-7.3418,1.4858,0;-8.3418,1.486,0;-8.3416,2.486,0;-7.3416,2.4858,0;-7.342,.4858,0;-8.342,.486,0;-1.7346,-3.5343,0;-8.2752,-.764,0;-8.3335,4.1482,0;
Duplicates	DB05549_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05549_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05549_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05549_m1_p7.sdf