CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101674_p7 (1793)

Formula C₃₁H₃₉N₅O₉S₂

MW 689.8

InChIKey WNUQYWNOPBJDHK-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.22

logP 3.9152

PSA 235.81

MR 181.259

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.35503

PM7_Total_Energy_ev -8274.78759

PM7_Electronic_Energy_ev -96694.12687

PM7_Dipole_Debye 31.59352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.345

PM7_LUMO_Energy_ev -1.614

PM7_COSMO_Area_square_ang 526.4

PM7_COSMO_Volue_cubic_ang 800.23

PM7_Electron_Affinity_ev 1.614

PM7_Ionization_Energy_ev 7.345

PM7_Energy_Gap_ev 5.731

PM7_Global_Hardness_ev 2.8655

PM7_Global_Softness_ev 0.34897923573547374

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -0.716375

PM7_Electrophilicity_ev 3.501294756586983

OPENEYE_Name (2~{S})-2-[[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]sulfonyl]phenyl]carbamoylamino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(c4ccc(c(c4)NS(=O)(=O)C)O)O

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1ccc(cc1)S(=O)(=O)N1CC[C@H](CC1)C[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/f/h32-34H

InChI_3D 1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/p+1/t27-,29-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,10,11,9,21,22,23,24,27,12,28,29,13,25,14,15,18,16,31,17,30,19,20,36,33,35,34,32,43,45,37,44,38,41,42,39,40,47,46/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(39,40)(42,43)(44,45)/F:m/E:m/CRV:46.6,47.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6d12;s7d8;s12;s9d16;s10d11;;;;;s21;s22;s21s22;;s13;s25;;s14s29;s19s27;s23s24;s15s20;s16;s20s31;s28s29;d19;d20;;;;;s17;s19;s30;s18s32d39d40;s26s34d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s36;s43;s45;s36;/rC:5.2052,11.026,0;5.2081,10.026,0;4.3406,11.5285,0;4.3375,9.5234,0;3.47,11.0259,0;3.3461,-5.3467,0;.8675,5.5233,0;-.8675,5.5233,0;3.9915,-6.1174,0;.8675,4.5181,0;-.8675,4.5181,0;4.6763,-4.2328,0;3.4641,10.0208,0;3.6918,-4.4083,0;0,6.0208,0;5.3217,-5.0034,0;4.9825,-5.9496,0;0,4.0104,0;1.232,9.8868,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3331,-6.2257,0;2.5981,9.5208,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;1.732,9.0208,0;0,2.0104,0;0,7.0208,0;7.0445,-4.6961,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,10.7528,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;.232,9.8868,0;2.2831,-4.2837,0;0,3.0104,0;7.6888,-5.4609,0;5.6382,11.276,0;5.6414,9.7766,0;4.3413,12.0285,0;4.339,9.0234,0;3.0378,11.2772,0;2.8535,-5.4324,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8186,-6.5865,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.847,-3.7628,0;-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;7.9507,-6.5478,0;8.7155,-5.9035,0;8.6552,-6.608,0;2.8481,9.0878,0;2.3481,9.9538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;1.982,8.5878,0;-.433,7.2708,0;7.2145,-4.2259,0;.433,8.7708,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;

Duplicates CHEMBL101674_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p7.sdf

Formula	C₃₁H₃₉N₅O₉S₂
MW	689.8
InChIKey	WNUQYWNOPBJDHK-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.22
logP	3.9152
PSA	235.81
MR	181.259
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.35503
PM7_Total_Energy_ev	-8274.78759
PM7_Electronic_Energy_ev	-96694.12687
PM7_Dipole_Debye	31.59352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.345
PM7_LUMO_Energy_ev	-1.614
PM7_COSMO_Area_square_ang	526.4
PM7_COSMO_Volue_cubic_ang	800.23
PM7_Electron_Affinity_ev	1.614
PM7_Ionization_Energy_ev	7.345
PM7_Energy_Gap_ev	5.731
PM7_Global_Hardness_ev	2.8655
PM7_Global_Softness_ev	0.34897923573547374
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-0.716375
PM7_Electrophilicity_ev	3.501294756586983
OPENEYE_Name	(2~{S})-2-[[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]sulfonyl]phenyl]carbamoylamino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(c4ccc(c(c4)NS(=O)(=O)C)O)O
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1ccc(cc1)S(=O)(=O)N1CC[C@H](CC1)C[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/f/h32-34H
InChI_3D	1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/p+1/t27-,29-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,10,11,9,21,22,23,24,27,12,28,29,13,25,14,15,18,16,31,17,30,19,20,36,33,35,34,32,43,45,37,44,38,41,42,39,40,47,46/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(39,40)(42,43)(44,45)/F:m/E:m/CRV:46.6,47.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6d12;s7d8;s12;s9d16;s10d11;;;;;s21;s22;s21s22;;s13;s25;;s14s29;s19s27;s23s24;s15s20;s16;s20s31;s28s29;d19;d20;;;;;s17;s19;s30;s18s32d39d40;s26s34d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s36;s43;s45;s36;/rC:5.2052,11.026,0;5.2081,10.026,0;4.3406,11.5285,0;4.3375,9.5234,0;3.47,11.0259,0;3.3461,-5.3467,0;.8675,5.5233,0;-.8675,5.5233,0;3.9915,-6.1174,0;.8675,4.5181,0;-.8675,4.5181,0;4.6763,-4.2328,0;3.4641,10.0208,0;3.6918,-4.4083,0;0,6.0208,0;5.3217,-5.0034,0;4.9825,-5.9496,0;0,4.0104,0;1.232,9.8868,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3331,-6.2257,0;2.5981,9.5208,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;1.732,9.0208,0;0,2.0104,0;0,7.0208,0;7.0445,-4.6961,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,10.7528,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;.232,9.8868,0;2.2831,-4.2837,0;0,3.0104,0;7.6888,-5.4609,0;5.6382,11.276,0;5.6414,9.7766,0;4.3413,12.0285,0;4.339,9.0234,0;3.0378,11.2772,0;2.8535,-5.4324,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8186,-6.5865,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.847,-3.7628,0;-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;7.9507,-6.5478,0;8.7155,-5.9035,0;8.6552,-6.608,0;2.8481,9.0878,0;2.3481,9.9538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;1.982,8.5878,0;-.433,7.2708,0;7.2145,-4.2259,0;.433,8.7708,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;
Duplicates	CHEMBL101674_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p7.sdf