CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101485_p7 (1570)

Formula C₂₈H₄₁N₄O₆S

MW 561.72

InChIKey IEPISVCAMUYFSM-BRQXNMHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 83

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 2.75

logP 3.733

PSA 153.19

MR 155.371

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.77541

PM7_Total_Energy_ev -6680.10768

PM7_Electronic_Energy_ev -64929.81629

PM7_Dipole_Debye 21.44391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.925

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 562.73

PM7_COSMO_Volue_cubic_ang 666.89

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 10.925

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -7.288

PM7_Electronigativity_ev 7.288

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 7.302026945284576

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

SMILES c1cc(ccc1NC(=O)NC2CCCCC2)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(COc4ccc(cc4)O)O

Canonical_SMILES O[C@@H](C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NC1CCCCC1)COc1ccc(cc1)O

InChI 1/C28H40N4O6S/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/h6-13,21-22,25,29,33-34H,1-5,14-20H2,(H2,30,31,35)/p+1/fC28H41N4O6S/h29-31H/q+1

InChI_3D 1S/C28H40N4O6S/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/h6-13,21-22,25,29,33-34H,1-5,14-20H2,(H2,30,31,35)/p+1/t25-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,19,20,21,22,25,26,27,23,24,9,10,28,11,12,13,32,31,30,29,36,37,33,34,35,38,39/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s19s20;s17s18;s23;;;s26s27;s21s22;s9s13;s13s24;s25s26;d13;;;s10;s28;s11s27;s12s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s36;s37;s32;/rC:.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;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;.866,7.5208,0;3.0654,11.2863,0;2.0804,11.1136,0;3.712,10.5234,0;1.7385,10.1683,0;3.37,9.5781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.3816,9.3958,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;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;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;3.4977,11.5376,0;2.894,11.756,0;2.0804,11.6136,0;1.588,11.1999,0;4.1457,10.2746,0;4.0319,10.9077,0;1.3055,10.4183,0;1.4164,9.7859,0;3.373,9.0781,0;3.8628,9.4932,0;-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;2.5544,8.9266,0;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;-.433,7.2708,0;.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;

Duplicates CHEMBL101485_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101485_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101485_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101485_p7.sdf

Formula	C₂₈H₄₁N₄O₆S
MW	561.72
InChIKey	IEPISVCAMUYFSM-BRQXNMHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	83
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	2.75
logP	3.733
PSA	153.19
MR	155.371
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.77541
PM7_Total_Energy_ev	-6680.10768
PM7_Electronic_Energy_ev	-64929.81629
PM7_Dipole_Debye	21.44391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.925
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	562.73
PM7_COSMO_Volue_cubic_ang	666.89
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	10.925
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-7.288
PM7_Electronigativity_ev	7.288
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	7.302026945284576
OPENEYE_Name	[1-[4-(cyclohexylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1cc(ccc1NC(=O)NC2CCCCC2)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(COc4ccc(cc4)O)O
Canonical_SMILES	O[C@@H](C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NC1CCCCC1)COc1ccc(cc1)O
InChI	1/C28H40N4O6S/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/h6-13,21-22,25,29,33-34H,1-5,14-20H2,(H2,30,31,35)/p+1/fC28H41N4O6S/h29-31H/q+1
InChI_3D	1S/C28H40N4O6S/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/h6-13,21-22,25,29,33-34H,1-5,14-20H2,(H2,30,31,35)/p+1/t25-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,19,20,21,22,25,26,27,23,24,9,10,28,11,12,13,32,31,30,29,36,37,33,34,35,38,39/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s19s20;s17s18;s23;;;s26s27;s21s22;s9s13;s13s24;s25s26;d13;;;s10;s28;s11s27;s12s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s36;s37;s32;/rC:.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;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;.866,7.5208,0;3.0654,11.2863,0;2.0804,11.1136,0;3.712,10.5234,0;1.7385,10.1683,0;3.37,9.5781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.3816,9.3958,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;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;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;3.4977,11.5376,0;2.894,11.756,0;2.0804,11.6136,0;1.588,11.1999,0;4.1457,10.2746,0;4.0319,10.9077,0;1.3055,10.4183,0;1.4164,9.7859,0;3.373,9.0781,0;3.8628,9.4932,0;-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;2.5544,8.9266,0;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;-.433,7.2708,0;.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;
Duplicates	CHEMBL101485_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101485_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101485_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101485_p7.sdf