CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100751_s0_p7 (795)

Formula C₂₃H₂₅ClN₅O₄S₂

MW 535.05

InChIKey OVHHNKPYYVQCLN-RSANOCJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.99

logP 3.7472

PSA 154.73

MR 146.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.06509

PM7_Total_Energy_ev -5887.71842

PM7_Electronic_Energy_ev -56122.03019

PM7_Dipole_Debye 33.8885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.852

PM7_LUMO_Energy_ev -4.623

PM7_COSMO_Area_square_ang 457.17

PM7_COSMO_Volue_cubic_ang 583.93

PM7_Electron_Affinity_ev 4.623

PM7_Ionization_Energy_ev 10.852

PM7_Energy_Gap_ev 6.229

PM7_Global_Hardness_ev 3.1145

PM7_Global_Softness_ev 0.321078824851501

PM7_Chemical_Potential_ev -7.7375

PM7_Electronigativity_ev 7.7375

PM7_Back_Donation_Energy_ev -0.778625

PM7_Electrophilicity_ev 9.611319031947342

OPENEYE_Name (2~{S},4~{R})-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)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)N)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl

InChI 1/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)/p+1/fC23H25ClN5O4S2/h27H,25H2/q+1

InChI_3D 1S/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)/p+1/t19-/m0/s1

AuxInfo 1/1/N:23,2,1,4,3,16,18,20,19,6,5,21,17,8,7,10,9,11,22,12,15,13,14,35,28,24,26,27,25,30,29,31,32,33,34/E:(32,33)/F:m/E:m/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;s11;s12;s16;;s19;;s15s21;;s11d13;s14s19s22;s17s18s23;s20s21;s15;d14;d15;;;s12s13;s9s27d31d32;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s28;s28;s26;/rC:8.3029,5.7116,0;6.2879,7.4445,0;7.7963,4.843,0;6.7877,8.3163,0;6.2916,5.7086,0;8.2992,7.4449,0;6.7881,6.5786,0;7.7938,6.5788,0;6.7906,4.8415,0;7.7934,8.3165,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.4363,.779,0;.868,-.4978,0;.868,1.5138,0;;4.2883,2.2416,0;4.7908,3.1121,0;6.2932,2.2448,0;5.7907,1.3743,0;-.605,2.6479,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;7.6119,-.2055,0;4.7859,-.3636,0;8.2011,1.4233,0;5.4246,4.4754,0;7.1568,3.4755,0;2.6938,1.3169,0;6.2907,3.9754,0;8.2924,9.1831,0;8.8029,5.7123,0;5.7879,7.4437,0;8.0457,4.4096,0;6.537,8.7489,0;5.7916,5.7077,0;8.7992,7.4443,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9058,2.5637,0;3.904,1.9217,0;4.8785,3.6043,0;4.3211,3.2835,0;6.6765,1.9237,0;6.6756,2.5669,0;5.7058,.8815,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;7.2296,-.5276,0;8.0821,-.3755,0;-.4922,.918,0;

Duplicates CHEMBL100751_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100751_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100751_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100751_s0_p7.sdf

Formula	C₂₃H₂₅ClN₅O₄S₂
MW	535.05
InChIKey	OVHHNKPYYVQCLN-RSANOCJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.99
logP	3.7472
PSA	154.73
MR	146.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.06509
PM7_Total_Energy_ev	-5887.71842
PM7_Electronic_Energy_ev	-56122.03019
PM7_Dipole_Debye	33.8885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.852
PM7_LUMO_Energy_ev	-4.623
PM7_COSMO_Area_square_ang	457.17
PM7_COSMO_Volue_cubic_ang	583.93
PM7_Electron_Affinity_ev	4.623
PM7_Ionization_Energy_ev	10.852
PM7_Energy_Gap_ev	6.229
PM7_Global_Hardness_ev	3.1145
PM7_Global_Softness_ev	0.321078824851501
PM7_Chemical_Potential_ev	-7.7375
PM7_Electronigativity_ev	7.7375
PM7_Back_Donation_Energy_ev	-0.778625
PM7_Electrophilicity_ev	9.611319031947342
OPENEYE_Name	(2~{S},4~{R})-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)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)N)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
InChI	1/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)/p+1/fC23H25ClN5O4S2/h27H,25H2/q+1
InChI_3D	1S/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)/p+1/t19-/m0/s1
AuxInfo	1/1/N:23,2,1,4,3,16,18,20,19,6,5,21,17,8,7,10,9,11,22,12,15,13,14,35,28,24,26,27,25,30,29,31,32,33,34/E:(32,33)/F:m/E:m/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;s11;s12;s16;;s19;;s15s21;;s11d13;s14s19s22;s17s18s23;s20s21;s15;d14;d15;;;s12s13;s9s27d31d32;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s28;s28;s26;/rC:8.3029,5.7116,0;6.2879,7.4445,0;7.7963,4.843,0;6.7877,8.3163,0;6.2916,5.7086,0;8.2992,7.4449,0;6.7881,6.5786,0;7.7938,6.5788,0;6.7906,4.8415,0;7.7934,8.3165,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.4363,.779,0;.868,-.4978,0;.868,1.5138,0;;4.2883,2.2416,0;4.7908,3.1121,0;6.2932,2.2448,0;5.7907,1.3743,0;-.605,2.6479,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;7.6119,-.2055,0;4.7859,-.3636,0;8.2011,1.4233,0;5.4246,4.4754,0;7.1568,3.4755,0;2.6938,1.3169,0;6.2907,3.9754,0;8.2924,9.1831,0;8.8029,5.7123,0;5.7879,7.4437,0;8.0457,4.4096,0;6.537,8.7489,0;5.7916,5.7077,0;8.7992,7.4443,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9058,2.5637,0;3.904,1.9217,0;4.8785,3.6043,0;4.3211,3.2835,0;6.6765,1.9237,0;6.6756,2.5669,0;5.7058,.8815,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;7.2296,-.5276,0;8.0821,-.3755,0;-.4922,.918,0;
Duplicates	CHEMBL100751_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100751_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100751_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100751_s0_p7.sdf