CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12702_p7 (10485)

Formula C₂₅H₃₇N₄O₅S

MW 505.65

InChIKey HXLOHDZQBKCUCR-OYUWDRKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.97

logP 3.1837

PSA 121.53

MR 141.525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.40459

PM7_Total_Energy_ev -5963.35592

PM7_Electronic_Energy_ev -59192.89252

PM7_Dipole_Debye 12.63413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.041

PM7_LUMO_Energy_ev -2.945

PM7_COSMO_Area_square_ang 480.45

PM7_COSMO_Volue_cubic_ang 603.7

PM7_Electron_Affinity_ev 2.945

PM7_Ionization_Energy_ev 11.041

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -6.993

PM7_Electronigativity_ev 6.993

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 6.0402728507905135

OPENEYE_Name ~{N}-[(1~{R},5~{S})-8-[(2~{R})-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azoniabicyclo[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)[NH+]4CC(CN(C)S(=O)(=O)C)O

Canonical_SMILES O[C@@H](CN(S(=O)(=O)C)C)C[N@@H+]1[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)/p+1/fC25H37N4O5S/h26,28H/q+1

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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;8.8242,-2.7964,0;8.5237,-3.7503,0;6.557,-.9176,0;6.4597,-1.7735,0;7.9817,-1.1508,0;7.7361,-2.2912,0;5.2013,-2.017,0;3.6176,3.2596,0;1.6176,3.2654,0;13.7369,-.3827,0;13.6938,-3.0281,0;10.1337,-.513,0;12.0913,-.9229,0;2.6176,3.2625,0;11.1125,-.718,0;2.6125,1.5125,0;9.1549,-.3081,0;4.3381,-1.5121,0;13.07,-1.1279,0;4.3535,1.4968,0;5.2125,-.017,0;14.3321,-1.7661,0;12.4318,-2.3899,0;10.9075,-1.6968,0;13.3819,-2.078,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;9.2453,-3.066,0;9.1943,-2.4603,0;8.1585,-4.0918,0;8.9468,-4.0167,0;6.7538,-.458,0;6.158,-.6162,0;6.2092,-2.2062,0;6.6219,-2.2464,0;7.8675,-.664,0;7.4024,-2.6636,0;5.1172,-2.5099,0;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;14.1095,-.7161,0;13.3643,-.0493,0;14.0704,-.0101,0;13.2188,-3.1841,0;14.1689,-2.8722,0;13.8498,-3.5032,0;10.2362,-.0237,0;10.0312,-1.0024,0;11.9888,-1.4123,0;12.1937,-.4336,0;2.6191,3.7625,0;11.215,-.2286,0;3.9037,-1.7597,0;10.4325,-1.8527,0;9.0516,.1811,0;

Duplicates DB12702_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p7.sdf

Formula	C₂₅H₃₇N₄O₅S
MW	505.65
InChIKey	HXLOHDZQBKCUCR-OYUWDRKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.97
logP	3.1837
PSA	121.53
MR	141.525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.40459
PM7_Total_Energy_ev	-5963.35592
PM7_Electronic_Energy_ev	-59192.89252
PM7_Dipole_Debye	12.63413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.041
PM7_LUMO_Energy_ev	-2.945
PM7_COSMO_Area_square_ang	480.45
PM7_COSMO_Volue_cubic_ang	603.7
PM7_Electron_Affinity_ev	2.945
PM7_Ionization_Energy_ev	11.041
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-6.993
PM7_Electronigativity_ev	6.993
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	6.0402728507905135
OPENEYE_Name	~{N}-[(1~{R},5~{S})-8-[(2~{R})-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azoniabicyclo[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)[NH+]4CC(CN(C)S(=O)(=O)C)O
Canonical_SMILES	O[C@@H](CN(S(=O)(=O)C)C)C[N@@H+]1[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)/p+1/fC25H37N4O5S/h26,28H/q+1
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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;8.8242,-2.7964,0;8.5237,-3.7503,0;6.557,-.9176,0;6.4597,-1.7735,0;7.9817,-1.1508,0;7.7361,-2.2912,0;5.2013,-2.017,0;3.6176,3.2596,0;1.6176,3.2654,0;13.7369,-.3827,0;13.6938,-3.0281,0;10.1337,-.513,0;12.0913,-.9229,0;2.6176,3.2625,0;11.1125,-.718,0;2.6125,1.5125,0;9.1549,-.3081,0;4.3381,-1.5121,0;13.07,-1.1279,0;4.3535,1.4968,0;5.2125,-.017,0;14.3321,-1.7661,0;12.4318,-2.3899,0;10.9075,-1.6968,0;13.3819,-2.078,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;9.2453,-3.066,0;9.1943,-2.4603,0;8.1585,-4.0918,0;8.9468,-4.0167,0;6.7538,-.458,0;6.158,-.6162,0;6.2092,-2.2062,0;6.6219,-2.2464,0;7.8675,-.664,0;7.4024,-2.6636,0;5.1172,-2.5099,0;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;14.1095,-.7161,0;13.3643,-.0493,0;14.0704,-.0101,0;13.2188,-3.1841,0;14.1689,-2.8722,0;13.8498,-3.5032,0;10.2362,-.0237,0;10.0312,-1.0024,0;11.9888,-1.4123,0;12.1937,-.4336,0;2.6191,3.7625,0;11.215,-.2286,0;3.9037,-1.7597,0;10.4325,-1.8527,0;9.0516,.1811,0;
Duplicates	DB12702_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12702_p7.sdf