CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101427 (1507)

Formula C₂₆H₂₇ClF₂N₃O₇PS

MW 630

InChIKey UAJLGPWMTHKWBD-ZOTRQKSNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.24

logP 6.5471

PSA 171.3

MR 152.236

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.10914

PM7_Total_Energy_ev -7736.80224

PM7_Electronic_Energy_ev -68337.4983

PM7_Dipole_Debye 5.54442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 553.72

PM7_COSMO_Volue_cubic_ang 684.97

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -5.445

PM7_Electronigativity_ev 5.445

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 4.021707135105806

OPENEYE_Name [[6-[[2-chloro-5-[[(2~{R},6~{S})-2,6-dimethyl-1-piperidyl]carbamoyl]phenyl]sulfonylcarbamoyl]-2-naphthyl]-difluoro-methyl]phosphonic acid

SMILES c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)NS(=O)(=O)c3cc(ccc3Cl)C(=O)NN4C(CCCC4C)C

Canonical_SMILES C[C@@H]1CCC[C@@H](N1NC(=O)c1ccc(c(c1)S(=O)(=O)NC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F)Cl)C

InChI 1/C26H27ClF2N3O7PS/c1-15-4-3-5-16(2)32(15)30-24(33)20-9-11-22(27)23(14-20)41(38,39)31-25(34)19-7-6-18-13-21(10-8-17(18)12-19)26(28,29)40(35,36)37/h6-16H,3-5H2,1-2H3,(H,30,33)(H,31,34)(H2,35,36,37)/f/h30-31,35-36H

InChI_3D 1S/C26H27ClF2N3O7PS/c1-15-4-3-5-16(2)32(15)30-24(33)20-9-11-22(27)23(14-20)41(38,39)31-25(34)19-7-6-18-13-21(10-8-17(18)12-19)26(28,29)40(35,36)37/h6-16H,3-5H2,1-2H3,(H,30,33)(H,31,34)(H2,35,36,37)/t15-,16+

AuxInfo 1/1/N:24,25,19,20,21,1,3,2,4,5,6,7,8,9,22,23,10,11,12,13,14,16,15,18,17,26,41,37,38,28,29,27,31,30,32,35,36,33,34,39,40/E:(1,2)(4,5)(15,16)(28,29)(35,36,37)(38,39)/F:24,25,19,20,21,1,3,2,4,5,6,7,8,9,22,23,10,11,12,13,14,16,15,18,17,26,41,37,38,28,29,27,31,30,35,36,32,33,34,39,40/E:(1,2)(4,5)(15,16)(28,29)(35,36)(38,39)/CRV:41.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFPSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s2s7;s1s8d10;s3d7;s4d9;s5d8;s9;s6d15;s12;s13;;s19;s19;s20;s21;s22;s23;s14;s22s23;s18s27;s17;d17;d18;;;;;;s26;s26;s26d32s35s36;s15s29d33d34;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s28;s29;s35;s36;/rC:3.4814,10.7651,0;5.2085,8.7451,0;2.6113,10.2611,0;-1.7335,5.7579,0;6.0817,9.2424,0;-1.7335,6.7631,0;3.4726,8.7538,0;5.2147,10.7564,0;.0015,5.7579,0;4.344,9.2478,0;4.3471,10.2535,0;2.6069,9.2554,0;-.866,5.2604,0;6.0848,10.2481,0;.0015,6.7631,0;-.866,7.2708,0;1.7394,8.758,0;-.866,4.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;6.9529,10.7446,0;0,2.0104,0;0,3.7604,0;1.7365,7.758,0;.8749,9.2605,0;-1.7321,3.7604,0;7.3245,12.1091,0;.3715,8.128,0;1.3664,6.393,0;8.3174,10.373,0;8.689,11.7375,0;6.4564,11.6126,0;7.4493,9.8765,0;7.8209,11.241,0;.869,7.2605,0;-.866,8.2708,0;3.4836,11.2651,0;5.2063,8.2452,0;2.1787,10.5118,0;-2.1662,5.5073,0;6.5136,8.9905,0;-2.1673,7.0118,0;3.4703,8.2538,0;5.2155,11.2564,0;.4341,5.5073,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;.433,4.0104,0;2.1687,7.5067,0;8.8174,10.3709,0;8.691,12.2375,0;

Duplicates CHEMBL101427

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101427.sdf

Formula	C₂₆H₂₇ClF₂N₃O₇PS
MW	630
InChIKey	UAJLGPWMTHKWBD-ZOTRQKSNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.24
logP	6.5471
PSA	171.3
MR	152.236
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.10914
PM7_Total_Energy_ev	-7736.80224
PM7_Electronic_Energy_ev	-68337.4983
PM7_Dipole_Debye	5.54442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	553.72
PM7_COSMO_Volue_cubic_ang	684.97
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-5.445
PM7_Electronigativity_ev	5.445
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	4.021707135105806
OPENEYE_Name	[[6-[[2-chloro-5-[[(2~{R},6~{S})-2,6-dimethyl-1-piperidyl]carbamoyl]phenyl]sulfonylcarbamoyl]-2-naphthyl]-difluoro-methyl]phosphonic acid
SMILES	c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)NS(=O)(=O)c3cc(ccc3Cl)C(=O)NN4C(CCCC4C)C
Canonical_SMILES	C[C@@H]1CCC[C@@H](N1NC(=O)c1ccc(c(c1)S(=O)(=O)NC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F)Cl)C
InChI	1/C26H27ClF2N3O7PS/c1-15-4-3-5-16(2)32(15)30-24(33)20-9-11-22(27)23(14-20)41(38,39)31-25(34)19-7-6-18-13-21(10-8-17(18)12-19)26(28,29)40(35,36)37/h6-16H,3-5H2,1-2H3,(H,30,33)(H,31,34)(H2,35,36,37)/f/h30-31,35-36H
InChI_3D	1S/C26H27ClF2N3O7PS/c1-15-4-3-5-16(2)32(15)30-24(33)20-9-11-22(27)23(14-20)41(38,39)31-25(34)19-7-6-18-13-21(10-8-17(18)12-19)26(28,29)40(35,36)37/h6-16H,3-5H2,1-2H3,(H,30,33)(H,31,34)(H2,35,36,37)/t15-,16+
AuxInfo	1/1/N:24,25,19,20,21,1,3,2,4,5,6,7,8,9,22,23,10,11,12,13,14,16,15,18,17,26,41,37,38,28,29,27,31,30,32,35,36,33,34,39,40/E:(1,2)(4,5)(15,16)(28,29)(35,36,37)(38,39)/F:24,25,19,20,21,1,3,2,4,5,6,7,8,9,22,23,10,11,12,13,14,16,15,18,17,26,41,37,38,28,29,27,31,30,35,36,32,33,34,39,40/E:(1,2)(4,5)(15,16)(28,29)(35,36)(38,39)/CRV:41.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFPSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s2s7;s1s8d10;s3d7;s4d9;s5d8;s9;s6d15;s12;s13;;s19;s19;s20;s21;s22;s23;s14;s22s23;s18s27;s17;d17;d18;;;;;;s26;s26;s26d32s35s36;s15s29d33d34;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s28;s29;s35;s36;/rC:3.4814,10.7651,0;5.2085,8.7451,0;2.6113,10.2611,0;-1.7335,5.7579,0;6.0817,9.2424,0;-1.7335,6.7631,0;3.4726,8.7538,0;5.2147,10.7564,0;.0015,5.7579,0;4.344,9.2478,0;4.3471,10.2535,0;2.6069,9.2554,0;-.866,5.2604,0;6.0848,10.2481,0;.0015,6.7631,0;-.866,7.2708,0;1.7394,8.758,0;-.866,4.2604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;6.9529,10.7446,0;0,2.0104,0;0,3.7604,0;1.7365,7.758,0;.8749,9.2605,0;-1.7321,3.7604,0;7.3245,12.1091,0;.3715,8.128,0;1.3664,6.393,0;8.3174,10.373,0;8.689,11.7375,0;6.4564,11.6126,0;7.4493,9.8765,0;7.8209,11.241,0;.869,7.2605,0;-.866,8.2708,0;3.4836,11.2651,0;5.2063,8.2452,0;2.1787,10.5118,0;-2.1662,5.5073,0;6.5136,8.9905,0;-2.1673,7.0118,0;3.4703,8.2538,0;5.2155,11.2564,0;.4341,5.5073,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;.433,4.0104,0;2.1687,7.5067,0;8.8174,10.3709,0;8.691,12.2375,0;
Duplicates	CHEMBL101427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101427.sdf