CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100124_p7 (130)

Formula C₂₉H₃₉N₄O₆S₂

MW 603.77

InChIKey KSQKGGSXLVVQJS-LOEWSQTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 18

Unbranched_Chain 4

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 2.62

logP 4.0946

PSA 181.43

MR 165.428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.28768

PM7_Total_Energy_ev -6951.74661

PM7_Electronic_Energy_ev -67834.1029

PM7_Dipole_Debye 23.48933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -3.673

PM7_COSMO_Area_square_ang 590.48

PM7_COSMO_Volue_cubic_ang 719.74

PM7_Electron_Affinity_ev 3.673

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 6.782

PM7_Global_Hardness_ev 3.391

PM7_Global_Softness_ev 0.29489826010026543

PM7_Chemical_Potential_ev -7.064

PM7_Electronigativity_ev 7.064

PM7_Back_Donation_Energy_ev -0.84775

PM7_Electrophilicity_ev 7.357725744618107

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

SMILES c1cc(sc1)CCCNC(=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)NCCCc1cccs1

InChI 1/C29H38N4O6S2/c34-24-7-9-26(10-8-24)39-21-25(35)20-30-19-22-13-16-33(17-14-22)41(37,38)28-11-5-23(6-12-28)32-29(36)31-15-1-3-27-4-2-18-40-27/h2,4-12,18,22,25,30,34-35H,1,3,13-17,19-21H2,(H2,31,32,36)/p+1/fC29H39N4O6S2/h30-32H/q+1

InChI_3D 1S/C29H38N4O6S2/c34-24-7-9-26(10-8-24)39-21-25(35)20-30-19-22-13-16-33(17-14-22)41(37,38)28-11-5-23(6-12-28)32-29(36)31-15-1-3-27-4-2-18-40-27/h2,4-12,18,22,25,30,34-35H,1,3,13-17,19-21H2,(H2,31,32,36)/p+1/t25-/m0/s1

AuxInfo 1/1/N:25,1,23,10,2,3,4,5,6,7,8,9,18,19,26,20,21,11,24,27,28,22,12,13,29,14,16,15,17,33,32,31,30,37,38,34,35,36,39,40,41/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(37,38)/F:m/E:m/CRV:41.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s1;d1;s2d3;s4d5;s6d7;s8d9;d10;;;;s18;s19;s18s19;s16;s22;s23;s25;;;s27s28;s20s21;s12s17;s17s26;s24s27;d17;;;s13;s29;s14s28;s11s16;s15s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s37;s38;s33;/rC:5.4151,11.7264,0;.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;4.4358,11.5168,0;5.9141,10.8598,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;4.3301,10.5208,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4641,10.0208,0;1.1236,-1.3417,0;2.5981,9.5208,0;1.732,9.0208,0;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;5.2483,10.1131,0;0,3.0104,0;5.6185,12.1832,0;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;4.0642,11.8513,0;6.4114,10.8084,0;-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;3.7141,9.5878,0;3.2141,10.4538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8481,9.0878,0;2.3481,9.9538,0;1.982,8.5878,0;1.482,9.4538,0;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 CHEMBL100124_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p7.sdf

Formula	C₂₉H₃₉N₄O₆S₂
MW	603.77
InChIKey	KSQKGGSXLVVQJS-LOEWSQTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	18
Unbranched_Chain	4
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	2.62
logP	4.0946
PSA	181.43
MR	165.428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.28768
PM7_Total_Energy_ev	-6951.74661
PM7_Electronic_Energy_ev	-67834.1029
PM7_Dipole_Debye	23.48933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-3.673
PM7_COSMO_Area_square_ang	590.48
PM7_COSMO_Volue_cubic_ang	719.74
PM7_Electron_Affinity_ev	3.673
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	6.782
PM7_Global_Hardness_ev	3.391
PM7_Global_Softness_ev	0.29489826010026543
PM7_Chemical_Potential_ev	-7.064
PM7_Electronigativity_ev	7.064
PM7_Back_Donation_Energy_ev	-0.84775
PM7_Electrophilicity_ev	7.357725744618107
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[[1-[4-[3-(2-thienyl)propylcarbamoylamino]phenyl]sulfonyl-4-piperidyl]methyl]ammonium
SMILES	c1cc(sc1)CCCNC(=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)NCCCc1cccs1
InChI	1/C29H38N4O6S2/c34-24-7-9-26(10-8-24)39-21-25(35)20-30-19-22-13-16-33(17-14-22)41(37,38)28-11-5-23(6-12-28)32-29(36)31-15-1-3-27-4-2-18-40-27/h2,4-12,18,22,25,30,34-35H,1,3,13-17,19-21H2,(H2,31,32,36)/p+1/fC29H39N4O6S2/h30-32H/q+1
InChI_3D	1S/C29H38N4O6S2/c34-24-7-9-26(10-8-24)39-21-25(35)20-30-19-22-13-16-33(17-14-22)41(37,38)28-11-5-23(6-12-28)32-29(36)31-15-1-3-27-4-2-18-40-27/h2,4-12,18,22,25,30,34-35H,1,3,13-17,19-21H2,(H2,31,32,36)/p+1/t25-/m0/s1
AuxInfo	1/1/N:25,1,23,10,2,3,4,5,6,7,8,9,18,19,26,20,21,11,24,27,28,22,12,13,29,14,16,15,17,33,32,31,30,37,38,34,35,36,39,40,41/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(37,38)/F:m/E:m/CRV:41.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s1;d1;s2d3;s4d5;s6d7;s8d9;d10;;;;s18;s19;s18s19;s16;s22;s23;s25;;;s27s28;s20s21;s12s17;s17s26;s24s27;d17;;;s13;s29;s14s28;s11s16;s15s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s37;s38;s33;/rC:5.4151,11.7264,0;.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;4.4358,11.5168,0;5.9141,10.8598,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;4.3301,10.5208,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4641,10.0208,0;1.1236,-1.3417,0;2.5981,9.5208,0;1.732,9.0208,0;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;5.2483,10.1131,0;0,3.0104,0;5.6185,12.1832,0;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;4.0642,11.8513,0;6.4114,10.8084,0;-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;3.7141,9.5878,0;3.2141,10.4538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8481,9.0878,0;2.3481,9.9538,0;1.982,8.5878,0;1.482,9.4538,0;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	CHEMBL100124_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p7.sdf