CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15646_p0 (12562)

Formula C₃₆H₄₉Cl₂N₆O₆S

MW 764.79

InChIKey FQVSDHOWSLEEKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.09

logP 6.0972

PSA 152.54

MR 206.288

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.48893

PM7_Total_Energy_ev -8676.18239

PM7_Electronic_Energy_ev -104897.67225

PM7_Dipole_Debye 43.65246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 645.29

PM7_COSMO_Volue_cubic_ang 892.87

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 5.982

PM7_Global_Hardness_ev 2.991

PM7_Global_Softness_ev 0.3343363423604146

PM7_Chemical_Potential_ev -6.939

PM7_Electronigativity_ev 6.939

PM7_Back_Donation_Energy_ev -0.74775

PM7_Electrophilicity_ev 8.04910080240722

OPENEYE_Name [(4~{S})-4-amino-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)N)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)N

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

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/t29-/m0/s1

AuxInfo 1/0/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)/CRV:44+1,51.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.8707,-.4993,0;0,1.0089,0;-2.6023,4.5133,0;-2.5965,3.5133,0;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;-1.7333,5.0185,0;-1.7304,3.0133,0;-.8584,4.5236,0;3.4848,1.0014,0;-2.1462,9.2295,0;-3.792,13.6962,0;-3.6004,6.9421,0;-3.9101,8.6493,0;-2.1094,11.6384,0;-3.7372,11.0386,0;-2.4569,12.5815,0;-4.0847,11.9817,0;-4.5895,6.7627,0;-4.8992,8.4698,0;-3.2658,7.8845,0;2.5941,-2.2553,0;4.3535,1.4968,0;-9.705,14.7146,0;-8.5497,15.5303,0;-8.8892,13.5594,0;.0047,3.0185,0;-6.7485,14.2054,0;-5.763,14.0356,0;-7.734,14.3751,0;-4.7775,13.8659,0;2.6125,1.5125,0;-2.7513,10.8716,0;-3.4463,12.7578,0;-4.6078,14.8514,0;-1.7451,7.0185,0;-8.7195,14.5449,0;-1.1607,9.0598,0;-3.1523,14.4647,0;-2.7392,6.0126,0;-.7392,6.0244,0;-5.2439,7.5256,0;.8707,2.5185,0;-1.7392,6.0185,0;-1.7289,2.0133,0;.0062,5.0262,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;-3.0364,4.7614,0;-3.0287,3.262,0;3.9121,-.2597,0;-3.1074,6.8587,0;-3.5975,6.4421,0;-4.083,9.1184,0;-3.4779,8.9006,0;-1.7872,11.2561,0;-1.6772,11.8897,0;-4.2292,10.9494,0;-3.7343,10.5386,0;-1.9647,12.6694,0;-2.457,13.0815,0;-4.4091,12.3622,0;-4.5163,11.7292,0;-4.4152,6.294,0;-5.0203,6.5089,0;-5.3917,8.5562,0;-4.9007,8.9698,0;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;-9.7898,14.2219,0;-9.6201,15.2073,0;-10.1977,14.7995,0;-9.0425,15.6152,0;-8.057,15.4455,0;-8.4649,16.0231,0;-8.3965,13.4745,0;-9.382,13.6442,0;-8.9741,13.0666,0;.2547,3.4515,0;-.2453,2.5855,0;-6.8334,13.7126,0;-6.6636,14.6981,0;-5.8479,13.5429,0;-5.6781,14.5284,0;-7.8189,13.8824,0;-7.6491,14.8679,0;-4.8624,13.3732,0;-4.1386,15.0243,0;-4.9921,15.1713,0;-1.3136,7.271,0;

Duplicates DB15646_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p0.sdf

Formula	C₃₆H₄₉Cl₂N₆O₆S
MW	764.79
InChIKey	FQVSDHOWSLEEKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.09
logP	6.0972
PSA	152.54
MR	206.288
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.48893
PM7_Total_Energy_ev	-8676.18239
PM7_Electronic_Energy_ev	-104897.67225
PM7_Dipole_Debye	43.65246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	645.29
PM7_COSMO_Volue_cubic_ang	892.87
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	5.982
PM7_Global_Hardness_ev	2.991
PM7_Global_Softness_ev	0.3343363423604146
PM7_Chemical_Potential_ev	-6.939
PM7_Electronigativity_ev	6.939
PM7_Back_Donation_Energy_ev	-0.74775
PM7_Electrophilicity_ev	8.04910080240722
OPENEYE_Name	[(4~{S})-4-amino-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)N)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)N
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
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/t29-/m0/s1
AuxInfo	1/0/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)/CRV:44+1,51.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.8707,-.4993,0;0,1.0089,0;-2.6023,4.5133,0;-2.5965,3.5133,0;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;-1.7333,5.0185,0;-1.7304,3.0133,0;-.8584,4.5236,0;3.4848,1.0014,0;-2.1462,9.2295,0;-3.792,13.6962,0;-3.6004,6.9421,0;-3.9101,8.6493,0;-2.1094,11.6384,0;-3.7372,11.0386,0;-2.4569,12.5815,0;-4.0847,11.9817,0;-4.5895,6.7627,0;-4.8992,8.4698,0;-3.2658,7.8845,0;2.5941,-2.2553,0;4.3535,1.4968,0;-9.705,14.7146,0;-8.5497,15.5303,0;-8.8892,13.5594,0;.0047,3.0185,0;-6.7485,14.2054,0;-5.763,14.0356,0;-7.734,14.3751,0;-4.7775,13.8659,0;2.6125,1.5125,0;-2.7513,10.8716,0;-3.4463,12.7578,0;-4.6078,14.8514,0;-1.7451,7.0185,0;-8.7195,14.5449,0;-1.1607,9.0598,0;-3.1523,14.4647,0;-2.7392,6.0126,0;-.7392,6.0244,0;-5.2439,7.5256,0;.8707,2.5185,0;-1.7392,6.0185,0;-1.7289,2.0133,0;.0062,5.0262,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;-3.0364,4.7614,0;-3.0287,3.262,0;3.9121,-.2597,0;-3.1074,6.8587,0;-3.5975,6.4421,0;-4.083,9.1184,0;-3.4779,8.9006,0;-1.7872,11.2561,0;-1.6772,11.8897,0;-4.2292,10.9494,0;-3.7343,10.5386,0;-1.9647,12.6694,0;-2.457,13.0815,0;-4.4091,12.3622,0;-4.5163,11.7292,0;-4.4152,6.294,0;-5.0203,6.5089,0;-5.3917,8.5562,0;-4.9007,8.9698,0;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;-9.7898,14.2219,0;-9.6201,15.2073,0;-10.1977,14.7995,0;-9.0425,15.6152,0;-8.057,15.4455,0;-8.4649,16.0231,0;-8.3965,13.4745,0;-9.382,13.6442,0;-8.9741,13.0666,0;.2547,3.4515,0;-.2453,2.5855,0;-6.8334,13.7126,0;-6.6636,14.6981,0;-5.8479,13.5429,0;-5.6781,14.5284,0;-7.8189,13.8824,0;-7.6491,14.8679,0;-4.8624,13.3732,0;-4.1386,15.0243,0;-4.9921,15.1713,0;-1.3136,7.271,0;
Duplicates	DB15646_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15646_p0.sdf