CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15646_p7 (12563)

Formula C₃₆H₅₀Cl₂N₆O₆S

MW 765.79

InChIKey FQVSDHOWSLEEKJ-UMRNCLPYNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 101

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 105

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.09

logP 4.6801

PSA 154.16

MR 207.545

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.08573

PM7_Total_Energy_ev -8682.12491

PM7_Electronic_Energy_ev -109423.02008

PM7_Dipole_Debye 45.07525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.613

PM7_LUMO_Energy_ev -5.818

PM7_COSMO_Area_square_ang 628.67

PM7_COSMO_Volue_cubic_ang 890.17

PM7_Electron_Affinity_ev 5.818

PM7_Ionization_Energy_ev 11.613

PM7_Energy_Gap_ev 5.795

PM7_Global_Hardness_ev 2.8975

PM7_Global_Softness_ev 0.3451251078515962

PM7_Chemical_Potential_ev -8.7155

PM7_Electronigativity_ev 8.7155

PM7_Back_Donation_Energy_ev -0.724375

PM7_Electrophilicity_ev 13.107841285591027

OPENEYE_Name [(4~{S})-4-azaniumyl-5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylamino]tetrahydropyran-4-carbonyl]piperazin-1-yl]-5-oxo-pentyl]-trimethyl-ammonium

SMILES c1cc2c(cc(nc2c(c1)OCc3c(ccc(c3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)C(CCC[N+](C)(C)C)[NH3+])Cl)C)C

Canonical_SMILES Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)NC1(CCOCC1)C(=O)N1CCN(CC1)C(=O)[C@H](CCC[N+](C)(C)C)[NH3+]

InChI 1/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/p+1/fC36H50Cl2N6O6S/h39H/q+2

InChI_3D 1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/p+1/t29-/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,1,33,2,34,3,5,4,18,19,22,23,20,21,35,24,25,6,32,8,15,7,9,13,36,11,12,14,10,17,16,26,50,51,40,37,41,39,38,42,44,43,45,46,47,48,49/E:(3,4,5)(13,14)(15,16)(17,18)(20,21)(47,48)/F:m/E:m/CRV:44+1,51.6/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6s7;;d7;d3s10;s4;s5d9;s9d12;s6;;;;;;;s20;s21;s18;s19;s16s18s19;s8;s15;;;;s9;;s33;s33;s17s34;s10d15;s16s20s21;s17s22s23;s36;s26;s29s30s31s35;d16;d17;;;s24s25;s11s32;s12s41d45d46;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s40;s41;s40;/rC:;.8707,-.4993,0;0,1.0089,0;-2.5934,4.5288,0;-1.7244,5.0238,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;-.8614,3.5185,0;1.7414,1.0089,0;.8707,1.5185,0;-2.5963,3.5236,0;-.8584,4.5237,0;-1.7303,3.0134,0;3.4848,1.0014,0;-6.4497,1.7757,0;-3.4044,-1.8829,0;-6.8291,3.5934,0;-5.1958,4.1788,0;-4.3451,.6031,0;-5.6785,-.5067,0;-3.7021,-.1694,0;-5.0355,-1.2792,0;-7.1682,4.5397,0;-5.535,5.1251,0;-5.8446,3.4178,0;2.5941,-2.2553,0;4.3535,1.4968,0;-5.4788,-7.5129,0;-6.0714,-6.2288,0;-4.1948,-6.9203,0;.0047,3.0185,0;-4.4416,-4.6979,0;-4.0959,-3.7596,0;-4.7873,-5.6362,0;-3.7501,-2.8213,0;2.6125,1.5125,0;-5.3301,.4307,0;-4.0441,-1.1143,0;-2.8118,-3.167,0;-4.3343,2.5339,0;-5.1331,-6.5746,0;-7.4352,1.606,0;-2.4189,-1.7132,0;-2.9704,2.1598,0;-3.9602,3.8977,0;-6.5229,5.3103,0;.8707,2.5185,0;-3.4653,3.0287,0;.0084,5.0224,0;-1.7333,2.0134,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;-3.0253,4.7807,0;-1.7229,5.5238,0;3.9121,-.2597,0;-6.8306,3.0934,0;-7.3218,3.5086,0;-4.7613,4.4262,0;-4.8771,3.7936,0;-4.5151,1.0734,0;-3.9113,.8518,0;-6.0017,-.8881,0;-6.11,-.2542,0;-3.3799,.213,0;-3.2691,-.4194,0;-4.8681,-1.7504,0;-5.4699,-1.5266,0;-7.602,4.291,0;-7.4892,4.923,0;-5.5305,5.625,0;-5.042,5.2085,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-5.0097,-7.6858,0;-5.948,-7.34,0;-5.6517,-7.9821,0;-6.2443,-6.698,0;-5.8985,-5.7597,0;-6.5406,-6.0559,0;-4.0219,-6.4511,0;-4.3676,-7.3895,0;-3.7256,-7.0932,0;-.2453,2.5855,0;.2547,3.4515,0;-3.9724,-4.8708,0;-4.9108,-4.525,0;-4.565,-3.5867,0;-3.6267,-3.9325,0;-4.3182,-5.8091,0;-5.2565,-5.4634,0;-4.2193,-2.6484,0;-2.6389,-2.6978,0;-2.9847,-3.6362,0;-4.3372,2.0339,0;-2.3426,-3.3399,0;

Duplicates DB15646_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p7.sdf

Formula	C₃₆H₅₀Cl₂N₆O₆S
MW	765.79
InChIKey	FQVSDHOWSLEEKJ-UMRNCLPYNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	101
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	105
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.09
logP	4.6801
PSA	154.16
MR	207.545
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.08573
PM7_Total_Energy_ev	-8682.12491
PM7_Electronic_Energy_ev	-109423.02008
PM7_Dipole_Debye	45.07525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.613
PM7_LUMO_Energy_ev	-5.818
PM7_COSMO_Area_square_ang	628.67
PM7_COSMO_Volue_cubic_ang	890.17
PM7_Electron_Affinity_ev	5.818
PM7_Ionization_Energy_ev	11.613
PM7_Energy_Gap_ev	5.795
PM7_Global_Hardness_ev	2.8975
PM7_Global_Softness_ev	0.3451251078515962
PM7_Chemical_Potential_ev	-8.7155
PM7_Electronigativity_ev	8.7155
PM7_Back_Donation_Energy_ev	-0.724375
PM7_Electrophilicity_ev	13.107841285591027
OPENEYE_Name	[(4~{S})-4-azaniumyl-5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylamino]tetrahydropyran-4-carbonyl]piperazin-1-yl]-5-oxo-pentyl]-trimethyl-ammonium
SMILES	c1cc2c(cc(nc2c(c1)OCc3c(ccc(c3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)C(CCC[N+](C)(C)C)[NH3+])Cl)C)C
Canonical_SMILES	Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)NC1(CCOCC1)C(=O)N1CCN(CC1)C(=O)[C@H](CCC[N+](C)(C)C)[NH3+]
InChI	1/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/p+1/fC36H50Cl2N6O6S/h39H/q+2
InChI_3D	1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/p+1/t29-/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,1,33,2,34,3,5,4,18,19,22,23,20,21,35,24,25,6,32,8,15,7,9,13,36,11,12,14,10,17,16,26,50,51,40,37,41,39,38,42,44,43,45,46,47,48,49/E:(3,4,5)(13,14)(15,16)(17,18)(20,21)(47,48)/F:m/E:m/CRV:44+1,51.6/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6s7;;d7;d3s10;s4;s5d9;s9d12;s6;;;;;;;s20;s21;s18;s19;s16s18s19;s8;s15;;;;s9;;s33;s33;s17s34;s10d15;s16s20s21;s17s22s23;s36;s26;s29s30s31s35;d16;d17;;;s24s25;s11s32;s12s41d45d46;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s40;s41;s40;/rC:;.8707,-.4993,0;0,1.0089,0;-2.5934,4.5288,0;-1.7244,5.0238,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;-.8614,3.5185,0;1.7414,1.0089,0;.8707,1.5185,0;-2.5963,3.5236,0;-.8584,4.5237,0;-1.7303,3.0134,0;3.4848,1.0014,0;-6.4497,1.7757,0;-3.4044,-1.8829,0;-6.8291,3.5934,0;-5.1958,4.1788,0;-4.3451,.6031,0;-5.6785,-.5067,0;-3.7021,-.1694,0;-5.0355,-1.2792,0;-7.1682,4.5397,0;-5.535,5.1251,0;-5.8446,3.4178,0;2.5941,-2.2553,0;4.3535,1.4968,0;-5.4788,-7.5129,0;-6.0714,-6.2288,0;-4.1948,-6.9203,0;.0047,3.0185,0;-4.4416,-4.6979,0;-4.0959,-3.7596,0;-4.7873,-5.6362,0;-3.7501,-2.8213,0;2.6125,1.5125,0;-5.3301,.4307,0;-4.0441,-1.1143,0;-2.8118,-3.167,0;-4.3343,2.5339,0;-5.1331,-6.5746,0;-7.4352,1.606,0;-2.4189,-1.7132,0;-2.9704,2.1598,0;-3.9602,3.8977,0;-6.5229,5.3103,0;.8707,2.5185,0;-3.4653,3.0287,0;.0084,5.0224,0;-1.7333,2.0134,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;-3.0253,4.7807,0;-1.7229,5.5238,0;3.9121,-.2597,0;-6.8306,3.0934,0;-7.3218,3.5086,0;-4.7613,4.4262,0;-4.8771,3.7936,0;-4.5151,1.0734,0;-3.9113,.8518,0;-6.0017,-.8881,0;-6.11,-.2542,0;-3.3799,.213,0;-3.2691,-.4194,0;-4.8681,-1.7504,0;-5.4699,-1.5266,0;-7.602,4.291,0;-7.4892,4.923,0;-5.5305,5.625,0;-5.042,5.2085,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-5.0097,-7.6858,0;-5.948,-7.34,0;-5.6517,-7.9821,0;-6.2443,-6.698,0;-5.8985,-5.7597,0;-6.5406,-6.0559,0;-4.0219,-6.4511,0;-4.3676,-7.3895,0;-3.7256,-7.0932,0;-.2453,2.5855,0;.2547,3.4515,0;-3.9724,-4.8708,0;-4.9108,-4.525,0;-4.565,-3.5867,0;-3.6267,-3.9325,0;-4.3182,-5.8091,0;-5.2565,-5.4634,0;-4.2193,-2.6484,0;-2.6389,-2.6978,0;-2.9847,-3.6362,0;-4.3372,2.0339,0;-2.3426,-3.3399,0;
Duplicates	DB15646_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p7.sdf