CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100970_p7 (1025)

Formula C₂₈H₃₅N₄O₆S

MW 555.67

InChIKey JKBJGEBTZREIFV-ANHDMZPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 3.6049

PSA 153.19

MR 154.668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.26059

PM7_Total_Energy_ev -6598.04738

PM7_Electronic_Energy_ev -62367.62646

PM7_Dipole_Debye 21.14859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.45

PM7_LUMO_Energy_ev -3.675

PM7_COSMO_Area_square_ang 549.16

PM7_COSMO_Volue_cubic_ang 657.61

PM7_Electron_Affinity_ev 3.675

PM7_Ionization_Energy_ev 10.45

PM7_Energy_Gap_ev 6.775

PM7_Global_Hardness_ev 3.3875

PM7_Global_Softness_ev 0.2952029520295203

PM7_Chemical_Potential_ev -7.0625

PM7_Electronigativity_ev 7.0625

PM7_Back_Donation_Energy_ev -0.846875

PM7_Electrophilicity_ev 7.362200184501845

OPENEYE_Name [(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[[1-[4-(phenylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium

SMILES c1ccc(cc1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(COc4ccc(cc4)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccccc1

InChI 1/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/p+1/fC28H35N4O6S/h29-31H/q+1

InChI_3D 1S/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/p+1/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,25,26,27,24,14,15,16,28,17,18,19,32,30,31,29,36,37,33,34,35,38,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(36,37)/F:m/E:m/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s8d9;s10d11;s12d13;;;;s20;s21;s20s21;s24;;;s26s27;s22s23;s14s19;s15s19;s25s26;d19;;;s16;s28;s17s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s36;s37;s32;/rC:-3.4731,10.026,0;-2.6085,10.5285,0;-3.476,9.026,0;-1.738,10.0259,0;-2.6055,8.5234,0;.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7321,9.0208,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;-.866,8.5208,0;0,7.0208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;-3.9061,10.276,0;-2.6092,11.0285,0;-3.9094,8.7766,0;-1.3057,10.2772,0;-2.607,8.0234,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;-.433,8.7708,0;.433,7.2708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;

Duplicates CHEMBL100970_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p7.sdf

Formula	C₂₈H₃₅N₄O₆S
MW	555.67
InChIKey	JKBJGEBTZREIFV-ANHDMZPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	3.6049
PSA	153.19
MR	154.668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.26059
PM7_Total_Energy_ev	-6598.04738
PM7_Electronic_Energy_ev	-62367.62646
PM7_Dipole_Debye	21.14859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.45
PM7_LUMO_Energy_ev	-3.675
PM7_COSMO_Area_square_ang	549.16
PM7_COSMO_Volue_cubic_ang	657.61
PM7_Electron_Affinity_ev	3.675
PM7_Ionization_Energy_ev	10.45
PM7_Energy_Gap_ev	6.775
PM7_Global_Hardness_ev	3.3875
PM7_Global_Softness_ev	0.2952029520295203
PM7_Chemical_Potential_ev	-7.0625
PM7_Electronigativity_ev	7.0625
PM7_Back_Donation_Energy_ev	-0.846875
PM7_Electrophilicity_ev	7.362200184501845
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[[1-[4-(phenylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium
SMILES	c1ccc(cc1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(COc4ccc(cc4)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccccc1
InChI	1/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/p+1/fC28H35N4O6S/h29-31H/q+1
InChI_3D	1S/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/p+1/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,25,26,27,24,14,15,16,28,17,18,19,32,30,31,29,36,37,33,34,35,38,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(36,37)/F:m/E:m/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s8d9;s10d11;s12d13;;;;s20;s21;s20s21;s24;;;s26s27;s22s23;s14s19;s15s19;s25s26;d19;;;s16;s28;s17s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s36;s37;s32;/rC:-3.4731,10.026,0;-2.6085,10.5285,0;-3.476,9.026,0;-1.738,10.0259,0;-2.6055,8.5234,0;.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7321,9.0208,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;-.866,8.5208,0;0,7.0208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;-3.9061,10.276,0;-2.6092,11.0285,0;-3.9094,8.7766,0;-1.3057,10.2772,0;-2.607,8.0234,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;-.433,8.7708,0;.433,7.2708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;
Duplicates	CHEMBL100970_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p7.sdf