CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104061_p0 (4190)

Formula C₂₅H₃₁N₅O₄S

MW 497.61

InChIKey FFQQLHXSDCVRAG-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 5.2882

PSA 140.83

MR 136.306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.78504

PM7_Total_Energy_ev -5777.85973

PM7_Electronic_Energy_ev -56619.90071

PM7_Dipole_Debye 10.09333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 450.38

PM7_COSMO_Volue_cubic_ang 615

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.608027033436092

OPENEYE_Name 1-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-propyl-urea

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)NCCC)O

Canonical_SMILES CCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O

InChI 1/C25H31N5O4S/c1-2-14-28-25(32)29-21-9-11-23(12-10-21)35(33,34)30-22-7-5-19(6-8-22)13-16-27-18-24(31)20-4-3-15-26-17-20/h3-12,15,17,24,27,30-31H,2,13-14,16,18H2,1H3,(H2,28,29,32)/f/h28-29H

InChI_3D 1S/C25H31N5O4S/c1-2-14-28-25(32)29-21-9-11-23(12-10-21)35(33,34)30-22-7-5-19(6-8-22)13-16-27-18-24(31)20-4-3-15-26-17-20/h3-12,15,17,24,27,30-31H,2,13-14,16,18H2,1H3,(H2,28,29,32)/t24-/m0/s1

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,20,23,11,22,12,24,13,14,15,16,17,25,18,26,30,29,27,28,34,31,32,33,35/E:(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/CRV:35.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s19;s20;s21;;s14s24;d11s12;s15s18;s16;s18s23;s22s24;d18;;;s25;s17s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s34;/rC:-.8675,.4975,0;;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;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;8.6486,-14.7794,0;3.4605,-3.0063,0;8.65,-13.7794,0;3.4619,-2.0063,0;8.6515,-12.7794,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;7.7891,-10.2781,0;3.4536,-7.7667,0;8.6529,-11.7794,0;3.4634,-1.0063,0;6.9209,-11.7769,0;3.8176,-9.1332,0;4.8202,-7.4026,0;1.2315,-.8691,0;4.3189,-8.2679,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2512,0;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;9.1486,-14.7801,0;8.1486,-14.7787,0;8.6479,-15.2794,0;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;8.1515,-12.7787,0;9.1515,-12.7801,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;8.2225,-10.0288,0;3.0202,-8.016,0;9.0863,-11.53,0;3.8968,-.7569,0;1.4809,-1.3024,0;

Duplicates CHEMBL104061_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104061_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104061_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104061_p0.sdf

Formula	C₂₅H₃₁N₅O₄S
MW	497.61
InChIKey	FFQQLHXSDCVRAG-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	5.2882
PSA	140.83
MR	136.306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.78504
PM7_Total_Energy_ev	-5777.85973
PM7_Electronic_Energy_ev	-56619.90071
PM7_Dipole_Debye	10.09333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	450.38
PM7_COSMO_Volue_cubic_ang	615
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.608027033436092
OPENEYE_Name	1-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-propyl-urea
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)NCCC)O
Canonical_SMILES	CCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O
InChI	1/C25H31N5O4S/c1-2-14-28-25(32)29-21-9-11-23(12-10-21)35(33,34)30-22-7-5-19(6-8-22)13-16-27-18-24(31)20-4-3-15-26-17-20/h3-12,15,17,24,27,30-31H,2,13-14,16,18H2,1H3,(H2,28,29,32)/f/h28-29H
InChI_3D	1S/C25H31N5O4S/c1-2-14-28-25(32)29-21-9-11-23(12-10-21)35(33,34)30-22-7-5-19(6-8-22)13-16-27-18-24(31)20-4-3-15-26-17-20/h3-12,15,17,24,27,30-31H,2,13-14,16,18H2,1H3,(H2,28,29,32)/t24-/m0/s1
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,20,23,11,22,12,24,13,14,15,16,17,25,18,26,30,29,27,28,34,31,32,33,35/E:(5,6)(7,8)(9,10)(11,12)(33,34)/F:m/E:m/CRV:35.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s19;s20;s21;;s14s24;d11s12;s15s18;s16;s18s23;s22s24;d18;;;s25;s17s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s34;/rC:-.8675,.4975,0;;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;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;8.6486,-14.7794,0;3.4605,-3.0063,0;8.65,-13.7794,0;3.4619,-2.0063,0;8.6515,-12.7794,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;7.7891,-10.2781,0;3.4536,-7.7667,0;8.6529,-11.7794,0;3.4634,-1.0063,0;6.9209,-11.7769,0;3.8176,-9.1332,0;4.8202,-7.4026,0;1.2315,-.8691,0;4.3189,-8.2679,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2512,0;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;9.1486,-14.7801,0;8.1486,-14.7787,0;8.6479,-15.2794,0;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;8.1515,-12.7787,0;9.1515,-12.7801,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;8.2225,-10.0288,0;3.0202,-8.016,0;9.0863,-11.53,0;3.8968,-.7569,0;1.4809,-1.3024,0;
Duplicates	CHEMBL104061_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104061_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104061_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104061_p0.sdf