CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100124_p0 (129)

Formula C₂₉H₃₈N₄O₆S₂

MW 602.76

InChIKey KSQKGGSXLVVQJS-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.62

logP 5.5117

PSA 176.85

MR 164.17

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.14355

PM7_Total_Energy_ev -6944.49298

PM7_Electronic_Energy_ev -65210.31693

PM7_Dipole_Debye 11.87351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 601.3

PM7_COSMO_Volue_cubic_ang 717.25

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.6649006588950837

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

SMILES c1cc(sc1)CCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCC1CCN(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)/f/h31-32H

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)/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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4151,11.7264,0;.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;.8675,4.5181,0;-.8675,4.5181,0;4.4358,11.5168,0;5.9141,10.8598,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;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;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;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;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;5.2483,10.1131,0;0,3.0104,0;5.6185,12.1832,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;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;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;-.433,7.2708,0;.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;

Duplicates CHEMBL100124_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.sdf

Formula	C₂₉H₃₈N₄O₆S₂
MW	602.76
InChIKey	KSQKGGSXLVVQJS-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.62
logP	5.5117
PSA	176.85
MR	164.17
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.14355
PM7_Total_Energy_ev	-6944.49298
PM7_Electronic_Energy_ev	-65210.31693
PM7_Dipole_Debye	11.87351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	601.3
PM7_COSMO_Volue_cubic_ang	717.25
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.6649006588950837
OPENEYE_Name	1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-[3-(2-thienyl)propyl]urea
SMILES	c1cc(sc1)CCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCC1CCN(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)/f/h31-32H
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)/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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4151,11.7264,0;.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;.8675,4.5181,0;-.8675,4.5181,0;4.4358,11.5168,0;5.9141,10.8598,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;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;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;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;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;5.2483,10.1131,0;0,3.0104,0;5.6185,12.1832,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;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;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;-.433,7.2708,0;.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;
Duplicates	CHEMBL100124_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100124_p0.sdf