CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104076_p0 (4210)

Formula C₃₀H₃₂N₄O₅S

MW 560.67

InChIKey JISWRSSETBKLGV-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.72

logP 6.157

PSA 138.03

MR 154.269

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.66979

PM7_Total_Energy_ev -6514.01828

PM7_Electronic_Energy_ev -67265.44622

PM7_Dipole_Debye 7.76462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 488.16

PM7_COSMO_Volue_cubic_ang 685.83

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.6153518441403927

OPENEYE_Name 2-phenylethyl ~{N}-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamate

SMILES c1ccc(cc1)CCOC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)CCNCC(c4cccnc4)O

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[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)/f/h33H

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.6457,-16.7898,0;7.7789,-16.291,0;9.5139,-16.2936,0;-.8675,.4975,0;7.7804,-15.2858,0;9.5153,-15.2884,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;6.0585,-10.2782,0;6.9281,-8.7769,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;8.6486,-14.7794,0;3.459,-4.0063,0;.8675,.4975,0;6.9238,-9.7769,0;3.4561,-6.0167,0;5.1842,-8.7692,0;7.7876,-11.2781,0;3.4605,-3.0063,0;8.65,-13.7794,0;3.4619,-2.0063,0;2.5981,-.505,0;8.6515,-12.7794,0;1.7328,-.0038,0;0,2.0104,0;7.7891,-10.2782,0;3.4536,-7.7667,0;3.4634,-1.0063,0;6.9209,-11.7769,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;8.6529,-11.7794,0;4.3189,-8.2679,0;8.6449,-17.2898,0;7.3459,-16.541,0;9.9462,-16.5448,0;-1.3001,.2469,0;7.347,-15.0365,0;9.9495,-15.0403,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;6.0585,-10.7782,0;7.3619,-8.5281,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;8.15,-13.7787,0;9.15,-13.7801,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;8.1515,-12.7787,0;9.1515,-12.7801,0;1.4822,-.4364,0;8.2225,-10.0288,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL104076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p0.sdf

Formula	C₃₀H₃₂N₄O₅S
MW	560.67
InChIKey	JISWRSSETBKLGV-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.72
logP	6.157
PSA	138.03
MR	154.269
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.66979
PM7_Total_Energy_ev	-6514.01828
PM7_Electronic_Energy_ev	-67265.44622
PM7_Dipole_Debye	7.76462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	488.16
PM7_COSMO_Volue_cubic_ang	685.83
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.6153518441403927
OPENEYE_Name	2-phenylethyl ~{N}-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamate
SMILES	c1ccc(cc1)CCOC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)CCNCC(c4cccnc4)O
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[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)/f/h33H
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.6457,-16.7898,0;7.7789,-16.291,0;9.5139,-16.2936,0;-.8675,.4975,0;7.7804,-15.2858,0;9.5153,-15.2884,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;6.0585,-10.2782,0;6.9281,-8.7769,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;8.6486,-14.7794,0;3.459,-4.0063,0;.8675,.4975,0;6.9238,-9.7769,0;3.4561,-6.0167,0;5.1842,-8.7692,0;7.7876,-11.2781,0;3.4605,-3.0063,0;8.65,-13.7794,0;3.4619,-2.0063,0;2.5981,-.505,0;8.6515,-12.7794,0;1.7328,-.0038,0;0,2.0104,0;7.7891,-10.2782,0;3.4536,-7.7667,0;3.4634,-1.0063,0;6.9209,-11.7769,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;8.6529,-11.7794,0;4.3189,-8.2679,0;8.6449,-17.2898,0;7.3459,-16.541,0;9.9462,-16.5448,0;-1.3001,.2469,0;7.347,-15.0365,0;9.9495,-15.0403,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;6.0585,-10.7782,0;7.3619,-8.5281,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;8.15,-13.7787,0;9.15,-13.7801,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;8.1515,-12.7787,0;9.1515,-12.7801,0;1.4822,-.4364,0;8.2225,-10.0288,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL104076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104076_p0.sdf