CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17109_t1 (13347)

Formula C₂₈H₃₅N₄O₆S₂

MW 587.73

InChIKey XGJKUZDDVIGIJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.76

logP 7.6356

PSA 153.21

MR 165.403

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.73589

PM7_Total_Energy_ev -6779.24839

PM7_Electronic_Energy_ev -69221.37558

PM7_Dipole_Debye 10.79216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.959

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 539.43

PM7_COSMO_Volue_cubic_ang 683.53

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 3.959

PM7_Energy_Gap_ev 5.012

PM7_Global_Hardness_ev 2.506

PM7_Global_Softness_ev 0.39904229848363926

PM7_Chemical_Potential_ev -1.453

PM7_Electronigativity_ev 1.453

PM7_Back_Donation_Energy_ev -0.6265

PM7_Electrophilicity_ev 0.4212308459696728

OPENEYE_Name 3,6-bis[[(3~{R},5~{S})-3,5-dimethyl-1-piperidyl]sulfonyl]-10-nitroso-~{N}-oxido-anthracen-9-amine

SMILES c1cc(cc2c1c(c3ccc(cc3c2N=O)S(=O)(=O)N4CC(CC(C4)C)C)N[O-])S(=O)(=O)N5CC(CC(C5)C)C

Canonical_SMILES ONc1c2ccc(cc2c(c2c1ccc(c2)S(=O)(=O)N1C[C@H](C)C[C@@H](C1)C)N=O)S(=O)(=O)N1C[C@H](C)C[C@@H](C1)C

InChI 1/C28H35N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29H,9-10,13-16H2,1-4H3/q-1

InChI_3D 1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29,33H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+

AuxInfo 1/0/N:25,26,27,28,3,4,1,2,15,16,5,6,17,18,19,20,21,22,23,24,11,12,7,8,9,10,13,14,29,30,31,32,37,38,33,34,35,36,39,40/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(31,32)(35,36,37,38)(39,40)/CRV:33-1,39.6,40.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6s8;s3d5;s4d6;s7d8;s9d10;;;;;;;s15s17;s15s18;s16s19;s16s20;s21;s22;s23;s24;s13;s14;s17s18;s19s20;;;;;s29;d30;s11s31d33d34;s12s32d35d36;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:.8724,6.2612,0;-.853,9.2768,0;.8723,5.2607,0;-1.7228,9.7851,0;-.8723,5.2606,0;-2.6017,8.2731,0;.0081,6.7676,0;-.8556,8.2742,0;-.8635,6.2662,0;-1.73,7.7725,0;0,4.7604,0;-2.5971,9.2832,0;.0097,7.7676,0;-1.7336,6.7648,0;;-6.0631,11.3007,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3279,11.2945,0;-5.2007,9.795,0;-.8675,.4975,0;.8675,.4975,0;-5.1967,11.8001,0;-6.0695,10.3006,0;-1.4629,-1.1481,0;2.5912,.7997,0;-6.3194,13.1425,0;-6.6754,8.6589,0;.8777,8.2643,0;-2.5998,6.265,0;0,2.0104,0;-4.3256,10.2893,0;1,3.0104,0;-1,3.0104,0;-2.9583,10.6505,0;-3.9644,8.922,0;.8815,9.2643,0;-2.6,5.265,0;0,3.0104,0;-3.4613,9.7863,0;1.3062,6.5098,0;-.419,9.5251,0;1.305,5.01,0;-1.7208,10.2851,0;-1.306,5.0119,0;-3.035,8.0236,0;.321,-.3833,0;-.321,-.3833,0;-6.5558,11.216,0;-6.2329,11.7709,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1562,11.764,0;-3.8355,11.2078,0;-4.8822,9.4096,0;-5.5242,9.4137,0;-1.36,.5838,0;1.0376,.0273,0;-4.8743,12.1823,0;-6.5614,10.3902,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-6.703,12.8217,0;-5.9359,13.4633,0;-6.6402,13.526,0;-6.2063,8.4858,0;-7.1445,8.832,0;-6.8485,8.1898,0;1.3097,8.0126,0;

Duplicates DB17109_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17109_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17109_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17109_t1.sdf

Formula	C₂₈H₃₅N₄O₆S₂
MW	587.73
InChIKey	XGJKUZDDVIGIJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.76
logP	7.6356
PSA	153.21
MR	165.403
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.73589
PM7_Total_Energy_ev	-6779.24839
PM7_Electronic_Energy_ev	-69221.37558
PM7_Dipole_Debye	10.79216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.959
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	539.43
PM7_COSMO_Volue_cubic_ang	683.53
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	3.959
PM7_Energy_Gap_ev	5.012
PM7_Global_Hardness_ev	2.506
PM7_Global_Softness_ev	0.39904229848363926
PM7_Chemical_Potential_ev	-1.453
PM7_Electronigativity_ev	1.453
PM7_Back_Donation_Energy_ev	-0.6265
PM7_Electrophilicity_ev	0.4212308459696728
OPENEYE_Name	3,6-bis[[(3~{R},5~{S})-3,5-dimethyl-1-piperidyl]sulfonyl]-10-nitroso-~{N}-oxido-anthracen-9-amine
SMILES	c1cc(cc2c1c(c3ccc(cc3c2N=O)S(=O)(=O)N4CC(CC(C4)C)C)N[O-])S(=O)(=O)N5CC(CC(C5)C)C
Canonical_SMILES	ONc1c2ccc(cc2c(c2c1ccc(c2)S(=O)(=O)N1C[C@H](C)C[C@@H](C1)C)N=O)S(=O)(=O)N1C[C@H](C)C[C@@H](C1)C
InChI	1/C28H35N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29H,9-10,13-16H2,1-4H3/q-1
InChI_3D	1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29,33H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+
AuxInfo	1/0/N:25,26,27,28,3,4,1,2,15,16,5,6,17,18,19,20,21,22,23,24,11,12,7,8,9,10,13,14,29,30,31,32,37,38,33,34,35,36,39,40/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(31,32)(35,36,37,38)(39,40)/CRV:33-1,39.6,40.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6s8;s3d5;s4d6;s7d8;s9d10;;;;;;;s15s17;s15s18;s16s19;s16s20;s21;s22;s23;s24;s13;s14;s17s18;s19s20;;;;;s29;d30;s11s31d33d34;s12s32d35d36;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:.8724,6.2612,0;-.853,9.2768,0;.8723,5.2607,0;-1.7228,9.7851,0;-.8723,5.2606,0;-2.6017,8.2731,0;.0081,6.7676,0;-.8556,8.2742,0;-.8635,6.2662,0;-1.73,7.7725,0;0,4.7604,0;-2.5971,9.2832,0;.0097,7.7676,0;-1.7336,6.7648,0;;-6.0631,11.3007,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3279,11.2945,0;-5.2007,9.795,0;-.8675,.4975,0;.8675,.4975,0;-5.1967,11.8001,0;-6.0695,10.3006,0;-1.4629,-1.1481,0;2.5912,.7997,0;-6.3194,13.1425,0;-6.6754,8.6589,0;.8777,8.2643,0;-2.5998,6.265,0;0,2.0104,0;-4.3256,10.2893,0;1,3.0104,0;-1,3.0104,0;-2.9583,10.6505,0;-3.9644,8.922,0;.8815,9.2643,0;-2.6,5.265,0;0,3.0104,0;-3.4613,9.7863,0;1.3062,6.5098,0;-.419,9.5251,0;1.305,5.01,0;-1.7208,10.2851,0;-1.306,5.0119,0;-3.035,8.0236,0;.321,-.3833,0;-.321,-.3833,0;-6.5558,11.216,0;-6.2329,11.7709,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1562,11.764,0;-3.8355,11.2078,0;-4.8822,9.4096,0;-5.5242,9.4137,0;-1.36,.5838,0;1.0376,.0273,0;-4.8743,12.1823,0;-6.5614,10.3902,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-6.703,12.8217,0;-5.9359,13.4633,0;-6.6402,13.526,0;-6.2063,8.4858,0;-7.1445,8.832,0;-6.8485,8.1898,0;1.3097,8.0126,0;
Duplicates	DB17109_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17109_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17109_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17109_t1.sdf