CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12702_p0 (10484)

Formula C₂₅H₃₆N₄O₅S

MW 504.64

InChIKey HXLOHDZQBKCUCR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.97

logP 2.9695

PSA 120.33

MR 140.562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.8669

PM7_Total_Energy_ev -5955.29604

PM7_Electronic_Energy_ev -57680.50981

PM7_Dipole_Debye 7.12341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 483.73

PM7_COSMO_Volue_cubic_ang 605

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.2736602530991736

OPENEYE_Name ~{N}-[(1~{R},5~{S})-8-[(2~{R})-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-oxo-quinoline-3-carboxamide

SMILES c1ccc2c(c1)cc(c(=O)n2C(C)C)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=O)(=O)C)O

Canonical_SMILES O[C@@H](CN(S(=O)(=O)C)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)c1cc2ccccc2n(c1=O)C(C)C

InChI 1/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/f/h26H

InChI_3D 1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,11,12,7,13,14,23,22,24,5,17,15,16,25,8,6,10,9,28,29,27,26,34,31,30,32,33,35/E:(1,2)(9,10)(12,13)(19,20)(33,34)/F:m/E:m/CRV:35.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;;s11;;;s11s13;s12s14;s13s14;;;;;;;s18s19;s22s23;s6s9s24;s15s16s22;s10s17;s20s23;d9;d10;;;s25;s21s29d32d33;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s28;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.6839,-3.3698,0;7.5574,-2.5967,0;6.0757,-.5219,0;3.6176,3.2596,0;1.6176,3.2654,0;3.1188,-3.9877,0;1.9346,-6.3537,0;6.254,-5.7683,0;4.3286,-5.2273,0;2.6176,3.2625,0;5.2913,-5.4978,0;2.6125,1.5125,0;6.5246,-4.8056,0;5.2125,-.017,0;3.3659,-4.9567,0;4.3535,1.4968,0;4.3381,-1.5121,0;1.9518,-4.9396,0;3.3487,-6.3708,0;5.0208,-6.4605,0;2.6503,-5.6552,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;8.9726,-3.5323,0;8.4196,-3.7848,0;9.3339,-2.0822,0;9.6549,-2.806,0;5.478,-2.6393,0;5.3238,-2.0425,0;6.7348,-1.3076,0;6.9721,-1.6476,0;6.2036,-3.509,0;7.7184,-2.1233,0;6.4641,-.2069,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;1.6161,2.7654,0;1.6191,3.7654,0;1.1176,3.2669,0;2.6343,-4.1113,0;3.6033,-3.8642,0;2.9953,-3.5032,0;2.2838,-6.7115,0;1.5854,-5.9958,0;1.5768,-6.7029,0;6.7354,-5.9036,0;6.1188,-6.2497,0;4.1933,-5.7086,0;4.4639,-4.7459,0;2.6191,3.7625,0;5.4266,-5.0164,0;5.2153,.483,0;5.37,-6.8183,0;

Duplicates DB12702_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p0.sdf

Formula	C₂₅H₃₆N₄O₅S
MW	504.64
InChIKey	HXLOHDZQBKCUCR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.97
logP	2.9695
PSA	120.33
MR	140.562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.8669
PM7_Total_Energy_ev	-5955.29604
PM7_Electronic_Energy_ev	-57680.50981
PM7_Dipole_Debye	7.12341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	483.73
PM7_COSMO_Volue_cubic_ang	605
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.2736602530991736
OPENEYE_Name	~{N}-[(1~{R},5~{S})-8-[(2~{R})-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-oxo-quinoline-3-carboxamide
SMILES	c1ccc2c(c1)cc(c(=O)n2C(C)C)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=O)(=O)C)O
Canonical_SMILES	O[C@@H](CN(S(=O)(=O)C)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)c1cc2ccccc2n(c1=O)C(C)C
InChI	1/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/f/h26H
InChI_3D	1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,11,12,7,13,14,23,22,24,5,17,15,16,25,8,6,10,9,28,29,27,26,34,31,30,32,33,35/E:(1,2)(9,10)(12,13)(19,20)(33,34)/F:m/E:m/CRV:35.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;;s11;;;s11s13;s12s14;s13s14;;;;;;;s18s19;s22s23;s6s9s24;s15s16s22;s10s17;s20s23;d9;d10;;;s25;s21s29d32d33;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s28;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.6839,-3.3698,0;7.5574,-2.5967,0;6.0757,-.5219,0;3.6176,3.2596,0;1.6176,3.2654,0;3.1188,-3.9877,0;1.9346,-6.3537,0;6.254,-5.7683,0;4.3286,-5.2273,0;2.6176,3.2625,0;5.2913,-5.4978,0;2.6125,1.5125,0;6.5246,-4.8056,0;5.2125,-.017,0;3.3659,-4.9567,0;4.3535,1.4968,0;4.3381,-1.5121,0;1.9518,-4.9396,0;3.3487,-6.3708,0;5.0208,-6.4605,0;2.6503,-5.6552,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;8.9726,-3.5323,0;8.4196,-3.7848,0;9.3339,-2.0822,0;9.6549,-2.806,0;5.478,-2.6393,0;5.3238,-2.0425,0;6.7348,-1.3076,0;6.9721,-1.6476,0;6.2036,-3.509,0;7.7184,-2.1233,0;6.4641,-.2069,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;1.6161,2.7654,0;1.6191,3.7654,0;1.1176,3.2669,0;2.6343,-4.1113,0;3.6033,-3.8642,0;2.9953,-3.5032,0;2.2838,-6.7115,0;1.5854,-5.9958,0;1.5768,-6.7029,0;6.7354,-5.9036,0;6.1188,-6.2497,0;4.1933,-5.7086,0;4.4639,-4.7459,0;2.6191,3.7625,0;5.4266,-5.0164,0;5.2153,.483,0;5.37,-6.8183,0;
Duplicates	DB12702_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p0.sdf