CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100351_p7 (377)

Formula C₃₀H₃₄N₄O₈S₂

MW 642.74

InChIKey ANBDOUDERJFOEE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.24

logP 4.276

PSA 199.61

MR 171.675

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.11686

PM7_Total_Energy_ev -7601.79578

PM7_Electronic_Energy_ev -86625.21544

PM7_Dipole_Debye 10.15712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 479.42

PM7_COSMO_Volue_cubic_ang 735.82

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 3.0873709136630345

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

SMILES c1cc(c2ccn(c2c1)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)C[NH2+]CC(c5ccc(c(c5)NS(=O)(=O)C)O)O)C(=O)[O-]

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)n1ccc2c1cccc2C(=O)O

InChI 1/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/f/h31H

InChI_3D 1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/p+1/t29-/m0/s1

AuxInfo 1/1/N:27,1,2,4,3,5,6,8,9,7,22,23,10,24,25,12,11,28,29,26,15,17,20,13,14,18,16,19,30,21,34,33,32,31,40,42,35,41,38,39,36,37,44,43/E:(6,7)(8,9)(11,12)(14,15)(37,38)(39,40)(41,42)/F:m/E:m/CRV:43.6,44.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;;;d10;s10;s2d13;s3d11;d4s13;s5d6;s11;s7d18;s8d9;s14;;;s22;s23;s22s23;;s26;;s15s29;s12s16s17;s24s25;s18;s28s29;d21;;;;;s19;s21;s30;s20s32d36d37;s27s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;s34;s40;s42;s34;/rC:0,1.0058,0;;1.7238,13.4647,0;.868,1.5138,0;2.3315,3.0092,0;3.9816,2.473,0;1.3481,14.3971,0;2.6421,3.9652,0;4.2922,3.4291,0;2.6938,-.3125,0;3.3331,14.1131,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.7144,13.3275,0;1.736,1.0058,0;3.0028,2.268,0;2.9574,15.0455,0;1.9631,15.1922,0;3.624,4.18,0;.8675,-1.4978,0;5.5346,7.2529,0;3.8845,7.789,0;5.224,6.2969,0;3.5739,6.833,0;4.8633,7.9941,0;3.2983,18.2776,0;4.2093,9.6173,0;3.4618,11.4724,0;3.0881,12.3999,0;2.6938,1.3169,0;4.242,6.0821,0;4.0402,16.4203,0;3.8355,10.5448,0;.0012,-1.9973,0;2.982,5.44,0;4.8841,4.822,0;4.5979,17.7199,0;2.7406,16.9779,0;1.5893,16.1197,0;1.7332,-1.9983,0;4.0156,12.7736,0;3.933,5.131,0;3.6692,17.3489,0;-.4337,1.2545,0;-.4327,-.2506,0;1.4162,13.0706,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;.8529,14.4657,0;2.3064,4.3358,0;4.7816,3.5316,0;2.8483,-.788,0;3.8281,14.0423,0;3.7858,.5023,0;5.8416,7.6475,0;5.9763,7.0186,0;3.3894,7.8591,0;3.868,8.2887,0;5.7192,6.2283,0;5.2434,5.7973,0;3.2645,6.4402,0;3.1329,7.0686,0;5.287,8.2595,0;2.8339,18.0921,0;3.7626,18.4631,0;3.1128,18.7419,0;3.7455,9.4304,0;4.673,9.8042,0;3.9256,11.6592,0;2.998,11.2855,0;2.6243,12.2131,0;4.5351,16.3488,0;3.3718,10.358,0;1.0943,16.1898,0;4.4094,12.4654,0;4.2993,10.7317,0;

Duplicates CHEMBL100351_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.sdf

Formula	C₃₀H₃₄N₄O₈S₂
MW	642.74
InChIKey	ANBDOUDERJFOEE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.24
logP	4.276
PSA	199.61
MR	171.675
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.11686
PM7_Total_Energy_ev	-7601.79578
PM7_Electronic_Energy_ev	-86625.21544
PM7_Dipole_Debye	10.15712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	479.42
PM7_COSMO_Volue_cubic_ang	735.82
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	3.0873709136630345
OPENEYE_Name	1-[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]sulfonyl]phenyl]indole-4-carboxylate
SMILES	c1cc(c2ccn(c2c1)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)C[NH2+]CC(c5ccc(c(c5)NS(=O)(=O)C)O)O)C(=O)[O-]
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)n1ccc2c1cccc2C(=O)O
InChI	1/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/f/h31H
InChI_3D	1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/p+1/t29-/m0/s1
AuxInfo	1/1/N:27,1,2,4,3,5,6,8,9,7,22,23,10,24,25,12,11,28,29,26,15,17,20,13,14,18,16,19,30,21,34,33,32,31,40,42,35,41,38,39,36,37,44,43/E:(6,7)(8,9)(11,12)(14,15)(37,38)(39,40)(41,42)/F:m/E:m/CRV:43.6,44.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;;;d10;s10;s2d13;s3d11;d4s13;s5d6;s11;s7d18;s8d9;s14;;;s22;s23;s22s23;;s26;;s15s29;s12s16s17;s24s25;s18;s28s29;d21;;;;;s19;s21;s30;s20s32d36d37;s27s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;s34;s40;s42;s34;/rC:0,1.0058,0;;1.7238,13.4647,0;.868,1.5138,0;2.3315,3.0092,0;3.9816,2.473,0;1.3481,14.3971,0;2.6421,3.9652,0;4.2922,3.4291,0;2.6938,-.3125,0;3.3331,14.1131,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.7144,13.3275,0;1.736,1.0058,0;3.0028,2.268,0;2.9574,15.0455,0;1.9631,15.1922,0;3.624,4.18,0;.8675,-1.4978,0;5.5346,7.2529,0;3.8845,7.789,0;5.224,6.2969,0;3.5739,6.833,0;4.8633,7.9941,0;3.2983,18.2776,0;4.2093,9.6173,0;3.4618,11.4724,0;3.0881,12.3999,0;2.6938,1.3169,0;4.242,6.0821,0;4.0402,16.4203,0;3.8355,10.5448,0;.0012,-1.9973,0;2.982,5.44,0;4.8841,4.822,0;4.5979,17.7199,0;2.7406,16.9779,0;1.5893,16.1197,0;1.7332,-1.9983,0;4.0156,12.7736,0;3.933,5.131,0;3.6692,17.3489,0;-.4337,1.2545,0;-.4327,-.2506,0;1.4162,13.0706,0;.868,2.0138,0;1.8426,2.9045,0;4.3156,2.101,0;.8529,14.4657,0;2.3064,4.3358,0;4.7816,3.5316,0;2.8483,-.788,0;3.8281,14.0423,0;3.7858,.5023,0;5.8416,7.6475,0;5.9763,7.0186,0;3.3894,7.8591,0;3.868,8.2887,0;5.7192,6.2283,0;5.2434,5.7973,0;3.2645,6.4402,0;3.1329,7.0686,0;5.287,8.2595,0;2.8339,18.0921,0;3.7626,18.4631,0;3.1128,18.7419,0;3.7455,9.4304,0;4.673,9.8042,0;3.9256,11.6592,0;2.998,11.2855,0;2.6243,12.2131,0;4.5351,16.3488,0;3.3718,10.358,0;1.0943,16.1898,0;4.4094,12.4654,0;4.2993,10.7317,0;
Duplicates	CHEMBL100351_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100351_p7.sdf