CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101040_s0_p7 (1101)

Formula C₂₅H₂₈ClN₆O₅S₂

MW 592.11

InChIKey HUPJLHISIYNDCX-LOSLKJPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.11

logP 3.2543

PSA 183.83

MR 158.904

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.31856

PM7_Total_Energy_ev -6656.02841

PM7_Electronic_Energy_ev -68846.40111

PM7_Dipole_Debye 31.10105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev -4.487

PM7_COSMO_Area_square_ang 478.95

PM7_COSMO_Volue_cubic_ang 650.56

PM7_Electron_Affinity_ev 4.487

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 6.483

PM7_Global_Hardness_ev 3.2415

PM7_Global_Softness_ev 0.30849915162733305

PM7_Chemical_Potential_ev -7.7285

PM7_Electronigativity_ev 7.7285

PM7_Back_Donation_Energy_ev -0.810375

PM7_Electrophilicity_ev 9.213282778034861

OPENEYE_Name (2~{S},4~{R})-~{N}-(2-amino-2-oxo-ethyl)-4-[(6-chloro-2-naphthyl)sulfonyl]-1-[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-carbonyl]piperazine-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)NCC(=O)N)C(=O)c4nc5c(s4)C[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCc2c(C1)sc(n2)C(=O)N1CCN(C[C@H]1C(=O)NCC(=O)N)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl

InChI 1/C25H27ClN6O5S2/c1-30-7-6-19-21(14-30)38-24(29-19)25(35)32-9-8-31(13-20(32)23(34)28-12-22(27)33)39(36,37)18-5-3-15-10-17(26)4-2-16(15)11-18/h2-5,10-11,20H,6-9,12-14H2,1H3,(H2,27,33)(H,28,34)/p+1/fC25H28ClN6O5S2/h28,30H,27H2/q+1

InChI_3D 1S/C25H27ClN6O5S2/c1-30-7-6-19-21(14-30)38-24(29-19)25(35)32-9-8-31(13-20(32)23(34)28-12-22(27)33)39(36,37)18-5-3-15-10-17(26)4-2-16(15)11-18/h2-5,10-11,20H,6-9,12-14H2,1H3,(H2,27,33)(H,28,34)/p+1/t20-/m0/s1

AuxInfo 1/1/N:24,2,1,4,3,17,19,21,20,6,5,25,22,18,8,7,10,9,11,23,12,16,15,13,14,39,30,31,26,28,29,27,34,33,32,35,36,37,38/E:(36,37)/F:m/E:m/CRV:39.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;;s11;s12;s17;;s20;;s15s22;;s16;s11d13;s14s20s23;s18s19s24;s21s22;s16;s15s25;d14;d15;d16;;;s12s13;s9s29d35d36;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s30;s30;s31;s28;/rC:8.6778,6.3611,0;6.6629,8.0941,0;8.1713,5.4925,0;7.1627,8.9658,0;6.6665,6.3582,0;8.6742,8.0944,0;7.163,7.2281,0;8.1687,7.2283,0;7.1656,5.491,0;8.1684,8.966,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.9959,1.0383,0;8.6411,1.0899,0;.868,-.4978,0;.868,1.5138,0;;4.6632,2.8911,0;5.1657,3.7616,0;6.6681,2.8943,0;6.1657,2.0238,0;-.605,2.6479,0;7.7028,.7442,0;2.6938,-.3125,0;5.1607,2.018,0;0,1.0058,0;6.1657,3.7589,0;9.4097,.4502,0;6.7644,.3986,0;4.7859,-.3636,0;5.0575,.6926,0;8.8109,2.0754,0;5.7996,5.1249,0;7.5317,4.125,0;2.6938,1.3169,0;6.6657,4.625,0;8.6673,9.8326,0;9.1778,6.3619,0;6.1629,8.0933,0;8.4207,5.0591,0;6.912,9.3984,0;6.1665,6.3573,0;9.1742,8.0938,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;4.2808,3.2132,0;4.279,2.5712,0;5.2534,4.2539,0;4.696,3.933,0;7.0515,2.5733,0;7.0506,3.2164,0;6.6358,1.8537,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;7.5299,1.2134,0;7.8756,.2751,0;9.3248,-.0426,0;9.8788,.623,0;6.6795,-.0942,0;-.4922,.918,0;

Duplicates CHEMBL101040_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101040_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101040_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101040_s0_p7.sdf

Formula	C₂₅H₂₈ClN₆O₅S₂
MW	592.11
InChIKey	HUPJLHISIYNDCX-LOSLKJPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.11
logP	3.2543
PSA	183.83
MR	158.904
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.31856
PM7_Total_Energy_ev	-6656.02841
PM7_Electronic_Energy_ev	-68846.40111
PM7_Dipole_Debye	31.10105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	-4.487
PM7_COSMO_Area_square_ang	478.95
PM7_COSMO_Volue_cubic_ang	650.56
PM7_Electron_Affinity_ev	4.487
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	6.483
PM7_Global_Hardness_ev	3.2415
PM7_Global_Softness_ev	0.30849915162733305
PM7_Chemical_Potential_ev	-7.7285
PM7_Electronigativity_ev	7.7285
PM7_Back_Donation_Energy_ev	-0.810375
PM7_Electrophilicity_ev	9.213282778034861
OPENEYE_Name	(2~{S},4~{R})-~{N}-(2-amino-2-oxo-ethyl)-4-[(6-chloro-2-naphthyl)sulfonyl]-1-[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-carbonyl]piperazine-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)NCC(=O)N)C(=O)c4nc5c(s4)C[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCc2c(C1)sc(n2)C(=O)N1CCN(C[C@H]1C(=O)NCC(=O)N)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
InChI	1/C25H27ClN6O5S2/c1-30-7-6-19-21(14-30)38-24(29-19)25(35)32-9-8-31(13-20(32)23(34)28-12-22(27)33)39(36,37)18-5-3-15-10-17(26)4-2-16(15)11-18/h2-5,10-11,20H,6-9,12-14H2,1H3,(H2,27,33)(H,28,34)/p+1/fC25H28ClN6O5S2/h28,30H,27H2/q+1
InChI_3D	1S/C25H27ClN6O5S2/c1-30-7-6-19-21(14-30)38-24(29-19)25(35)32-9-8-31(13-20(32)23(34)28-12-22(27)33)39(36,37)18-5-3-15-10-17(26)4-2-16(15)11-18/h2-5,10-11,20H,6-9,12-14H2,1H3,(H2,27,33)(H,28,34)/p+1/t20-/m0/s1
AuxInfo	1/1/N:24,2,1,4,3,17,19,21,20,6,5,25,22,18,8,7,10,9,11,23,12,16,15,13,14,39,30,31,26,28,29,27,34,33,32,35,36,37,38/E:(36,37)/F:m/E:m/CRV:39.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;;s11;s12;s17;;s20;;s15s22;;s16;s11d13;s14s20s23;s18s19s24;s21s22;s16;s15s25;d14;d15;d16;;;s12s13;s9s29d35d36;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s30;s30;s31;s28;/rC:8.6778,6.3611,0;6.6629,8.0941,0;8.1713,5.4925,0;7.1627,8.9658,0;6.6665,6.3582,0;8.6742,8.0944,0;7.163,7.2281,0;8.1687,7.2283,0;7.1656,5.491,0;8.1684,8.966,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.9959,1.0383,0;8.6411,1.0899,0;.868,-.4978,0;.868,1.5138,0;;4.6632,2.8911,0;5.1657,3.7616,0;6.6681,2.8943,0;6.1657,2.0238,0;-.605,2.6479,0;7.7028,.7442,0;2.6938,-.3125,0;5.1607,2.018,0;0,1.0058,0;6.1657,3.7589,0;9.4097,.4502,0;6.7644,.3986,0;4.7859,-.3636,0;5.0575,.6926,0;8.8109,2.0754,0;5.7996,5.1249,0;7.5317,4.125,0;2.6938,1.3169,0;6.6657,4.625,0;8.6673,9.8326,0;9.1778,6.3619,0;6.1629,8.0933,0;8.4207,5.0591,0;6.912,9.3984,0;6.1665,6.3573,0;9.1742,8.0938,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;4.2808,3.2132,0;4.279,2.5712,0;5.2534,4.2539,0;4.696,3.933,0;7.0515,2.5733,0;7.0506,3.2164,0;6.6358,1.8537,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;7.5299,1.2134,0;7.8756,.2751,0;9.3248,-.0426,0;9.8788,.623,0;6.6795,-.0942,0;-.4922,.918,0;
Duplicates	CHEMBL101040_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101040_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101040_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101040_s0_p7.sdf