CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106487_p7 (6844)

Formula C₂₆H₃₃N₄O₄S

MW 497.63

InChIKey HVHRESFBGRZSMS-CRBUCYSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.0774

PSA 133.38

MR 139.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.1955

PM7_Total_Energy_ev -5735.90181

PM7_Electronic_Energy_ev -57604.61139

PM7_Dipole_Debye 13.77719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.653

PM7_LUMO_Energy_ev -3.548

PM7_COSMO_Area_square_ang 447.51

PM7_COSMO_Volue_cubic_ang 609.84

PM7_Electron_Affinity_ev 3.548

PM7_Ionization_Energy_ev 11.653

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -7.6005

PM7_Electronigativity_ev 7.6005

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 7.12740286859963

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

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)CCCC)O

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

InChI 1/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/p+1/fC26H33N4O4S/h28-29H/q+1

InChI_3D 1S/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/p+1/t25-/m0/s1

AuxInfo 1/1/N:19,22,23,1,2,21,3,4,5,6,7,8,9,10,20,11,24,12,25,13,14,15,16,17,26,18,27,30,28,29,34,31,32,33,35/E:(7,8)(9,10)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s18;s19;s21s22;s20;;s14s25;d11s12;s15s18;s16;s24s25;d18;;;s26;s17s29d32d33;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;s25;s26;s28;s29;s30;s34;s30;/rC:-.8675,.4975,0;;4.3868,4.8121,0;5.8881,3.9424,0;4.8906,5.6819,0;6.3919,4.8122,0;5.7728,10.6781,0;4.269,9.8128,0;6.2742,9.8069,0;4.7704,8.9416,0;-.8675,1.5027,0;.8675,1.5027,0;4.8881,3.9468,0;.8675,.4975,0;4.7728,10.6767,0;5.8958,5.6864,0;5.7755,8.9342,0;3.2741,11.5449,0;1.2791,15.0119,0;4.3868,3.0815,0;2.7753,12.4116,0;1.7778,14.1451,0;2.2766,13.2784,0;3.8855,2.2162,0;2.883,.4856,0;2.3818,-.3797,0;0,2.0104,0;4.2741,11.5434,0;6.773,7.2007,0;3.3843,1.3509,0;2.7728,10.6796,0;7.141,8.5662,0;5.4075,7.5687,0;3.2471,-.881,0;6.2742,8.0674,0;-1.3001,.2469,0;0,-.5,0;3.8868,4.8121,0;6.1368,3.5087,0;4.64,6.1146,0;6.8919,4.81,0;6.0228,11.1111,0;3.769,9.8143,0;6.7742,9.8076,0;4.5185,8.5097,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8457,14.7625,0;1.7125,15.2613,0;1.0297,15.4453,0;4.8194,2.8309,0;3.9541,3.3321,0;2.342,12.1623,0;3.2087,12.661,0;2.2112,14.3945,0;1.3445,13.8958,0;1.8432,13.029,0;2.71,13.5278,0;4.3182,1.9656,0;3.4529,2.4668,0;2.4504,.7362,0;3.3157,.235,0;2.1311,-.8123,0;4.5247,11.9761,0;7.273,7.1999,0;3.8169,1.1003,0;3.2463,-1.381,0;2.9516,1.6015,0;

Duplicates CHEMBL106487_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p7.sdf

Formula	C₂₆H₃₃N₄O₄S
MW	497.63
InChIKey	HVHRESFBGRZSMS-CRBUCYSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.0774
PSA	133.38
MR	139.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.1955
PM7_Total_Energy_ev	-5735.90181
PM7_Electronic_Energy_ev	-57604.61139
PM7_Dipole_Debye	13.77719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.653
PM7_LUMO_Energy_ev	-3.548
PM7_COSMO_Area_square_ang	447.51
PM7_COSMO_Volue_cubic_ang	609.84
PM7_Electron_Affinity_ev	3.548
PM7_Ionization_Energy_ev	11.653
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-7.6005
PM7_Electronigativity_ev	7.6005
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	7.12740286859963
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-(pentanoylamino)phenyl]sulfonylamino]phenyl]ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)CCCC)O
Canonical_SMILES	CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1cccnc1)O
InChI	1/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/p+1/fC26H33N4O4S/h28-29H/q+1
InChI_3D	1S/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/p+1/t25-/m0/s1
AuxInfo	1/1/N:19,22,23,1,2,21,3,4,5,6,7,8,9,10,20,11,24,12,25,13,14,15,16,17,26,18,27,30,28,29,34,31,32,33,35/E:(7,8)(9,10)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s18;s19;s21s22;s20;;s14s25;d11s12;s15s18;s16;s24s25;d18;;;s26;s17s29d32d33;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;s25;s26;s28;s29;s30;s34;s30;/rC:-.8675,.4975,0;;4.3868,4.8121,0;5.8881,3.9424,0;4.8906,5.6819,0;6.3919,4.8122,0;5.7728,10.6781,0;4.269,9.8128,0;6.2742,9.8069,0;4.7704,8.9416,0;-.8675,1.5027,0;.8675,1.5027,0;4.8881,3.9468,0;.8675,.4975,0;4.7728,10.6767,0;5.8958,5.6864,0;5.7755,8.9342,0;3.2741,11.5449,0;1.2791,15.0119,0;4.3868,3.0815,0;2.7753,12.4116,0;1.7778,14.1451,0;2.2766,13.2784,0;3.8855,2.2162,0;2.883,.4856,0;2.3818,-.3797,0;0,2.0104,0;4.2741,11.5434,0;6.773,7.2007,0;3.3843,1.3509,0;2.7728,10.6796,0;7.141,8.5662,0;5.4075,7.5687,0;3.2471,-.881,0;6.2742,8.0674,0;-1.3001,.2469,0;0,-.5,0;3.8868,4.8121,0;6.1368,3.5087,0;4.64,6.1146,0;6.8919,4.81,0;6.0228,11.1111,0;3.769,9.8143,0;6.7742,9.8076,0;4.5185,8.5097,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8457,14.7625,0;1.7125,15.2613,0;1.0297,15.4453,0;4.8194,2.8309,0;3.9541,3.3321,0;2.342,12.1623,0;3.2087,12.661,0;2.2112,14.3945,0;1.3445,13.8958,0;1.8432,13.029,0;2.71,13.5278,0;4.3182,1.9656,0;3.4529,2.4668,0;2.4504,.7362,0;3.3157,.235,0;2.1311,-.8123,0;4.5247,11.9761,0;7.273,7.1999,0;3.8169,1.1003,0;3.2463,-1.381,0;2.9516,1.6015,0;
Duplicates	CHEMBL106487_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p7.sdf