CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104076_p7 (4211)

Formula C₃₀H₃₃N₄O₅S

MW 561.67

InChIKey JISWRSSETBKLGV-ZTFXTXFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.72

logP 4.7399

PSA 142.61

MR 155.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.14342

PM7_Total_Energy_ev -6521.80769

PM7_Electronic_Energy_ev -69587.52649

PM7_Dipole_Debye 11.37143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.779

PM7_LUMO_Energy_ev -3.303

PM7_COSMO_Area_square_ang 474.34

PM7_COSMO_Volue_cubic_ang 691

PM7_Electron_Affinity_ev 3.303

PM7_Ionization_Energy_ev 11.779

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -7.541

PM7_Electronigativity_ev 7.541

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 6.709141222274658

OPENEYE_Name [(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-(2-phenylethoxycarbonylamino)phenyl]sulfonylamino]phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CCOC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)CC[NH2+]CC(c4cccnc4)O

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1cccnc1)O)OCCc1ccccc1

InChI 1/C30H32N4O5S/c35-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)34-40(37,38)28-14-12-26(13-15-28)33-30(36)39-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,34-35H,16-17,19-20,22H2,(H,33,36)/p+1/fC30H33N4O5S/h32-33H/q+1

InChI_3D 1S/C30H32N4O5S/c35-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)34-40(37,38)28-14-12-26(13-15-28)33-30(36)39-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,34-35H,16-17,19-20,22H2,(H,33,36)/p+1/t29-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,27,29,17,28,18,19,20,21,22,23,30,24,31,34,32,33,38,35,36,37,39,40/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(37,38)/F:m/E:m/CRV:40.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;;d12;s13;s4;;d5s6;s8d9;s7d17;s12d13;s10d11;s14d15;;s19;s18;s25;;s26;s20s28;d16s17;s21s24;s22;s27s28;d24;;;s30;s24s29;s23s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s38;s34;/rC:19.7235,-4.4101,0;18.8581,-4.9113,0;19.7278,-3.41,0;-.8675,.4975,0;17.9883,-4.4075,0;18.858,-2.9062,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;12.7906,-3.3948,0;11.9253,-1.891,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;17.9839,-3.4023,0;6.0593,-2.51,0;.8675,.4975,0;12.7892,-2.3948,0;7.7989,-3.5178,0;11.0467,-3.3975,0;14.5212,-2.3973,0;5.194,-2.0088,0;17.1186,-2.9011,0;4.3287,-1.5075,0;2.5981,-.505,0;16.2533,-2.3998,0;1.7328,-.0038,0;0,2.0104,0;13.6559,-1.8961,0;9.3132,-4.395,0;3.4634,-1.0063,0;14.5198,-3.3973,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;15.388,-1.8986,0;10.1799,-3.8962,0;20.1561,-4.6607,0;18.8581,-5.4113,0;20.1616,-3.1613,0;-1.3001,.2469,0;17.5557,-4.6581,0;18.8602,-2.4062,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;13.2236,-3.6448,0;11.9268,-1.391,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;16.8679,-3.3337,0;17.3692,-2.4684,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;16.0026,-2.8325,0;16.5039,-1.9672,0;1.4822,-.4364,0;13.6567,-1.3961,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL104076_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p7.sdf

Formula	C₃₀H₃₃N₄O₅S
MW	561.67
InChIKey	JISWRSSETBKLGV-ZTFXTXFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.72
logP	4.7399
PSA	142.61
MR	155.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.14342
PM7_Total_Energy_ev	-6521.80769
PM7_Electronic_Energy_ev	-69587.52649
PM7_Dipole_Debye	11.37143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.779
PM7_LUMO_Energy_ev	-3.303
PM7_COSMO_Area_square_ang	474.34
PM7_COSMO_Volue_cubic_ang	691
PM7_Electron_Affinity_ev	3.303
PM7_Ionization_Energy_ev	11.779
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-7.541
PM7_Electronigativity_ev	7.541
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	6.709141222274658
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-(2-phenylethoxycarbonylamino)phenyl]sulfonylamino]phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CCOC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)CC[NH2+]CC(c4cccnc4)O
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1cccnc1)O)OCCc1ccccc1
InChI	1/C30H32N4O5S/c35-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)34-40(37,38)28-14-12-26(13-15-28)33-30(36)39-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,34-35H,16-17,19-20,22H2,(H,33,36)/p+1/fC30H33N4O5S/h32-33H/q+1
InChI_3D	1S/C30H32N4O5S/c35-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)34-40(37,38)28-14-12-26(13-15-28)33-30(36)39-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,34-35H,16-17,19-20,22H2,(H,33,36)/p+1/t29-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,27,29,17,28,18,19,20,21,22,23,30,24,31,34,32,33,38,35,36,37,39,40/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(37,38)/F:m/E:m/CRV:40.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;;d12;s13;s4;;d5s6;s8d9;s7d17;s12d13;s10d11;s14d15;;s19;s18;s25;;s26;s20s28;d16s17;s21s24;s22;s27s28;d24;;;s30;s24s29;s23s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s38;s34;/rC:19.7235,-4.4101,0;18.8581,-4.9113,0;19.7278,-3.41,0;-.8675,.4975,0;17.9883,-4.4075,0;18.858,-2.9062,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;12.7906,-3.3948,0;11.9253,-1.891,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;17.9839,-3.4023,0;6.0593,-2.51,0;.8675,.4975,0;12.7892,-2.3948,0;7.7989,-3.5178,0;11.0467,-3.3975,0;14.5212,-2.3973,0;5.194,-2.0088,0;17.1186,-2.9011,0;4.3287,-1.5075,0;2.5981,-.505,0;16.2533,-2.3998,0;1.7328,-.0038,0;0,2.0104,0;13.6559,-1.8961,0;9.3132,-4.395,0;3.4634,-1.0063,0;14.5198,-3.3973,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;15.388,-1.8986,0;10.1799,-3.8962,0;20.1561,-4.6607,0;18.8581,-5.4113,0;20.1616,-3.1613,0;-1.3001,.2469,0;17.5557,-4.6581,0;18.8602,-2.4062,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;13.2236,-3.6448,0;11.9268,-1.391,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;16.8679,-3.3337,0;17.3692,-2.4684,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;16.0026,-2.8325,0;16.5039,-1.9672,0;1.4822,-.4364,0;13.6567,-1.3961,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL104076_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p7.sdf