CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100089_p7 (92)

Formula C₃₈H₅₃N₄O₇S₂

MW 741.98

InChIKey YLHWBQKQACUIES-XMLPUHBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.21

logP 6.9015

PSA 179.94

MR 204.991

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.01682

PM7_Total_Energy_ev -8544.28993

PM7_Electronic_Energy_ev -109663.05526

PM7_Dipole_Debye 11.906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.841

PM7_LUMO_Energy_ev -2.971

PM7_COSMO_Area_square_ang 634.43

PM7_COSMO_Volue_cubic_ang 895.67

PM7_Electron_Affinity_ev 2.971

PM7_Ionization_Energy_ev 10.841

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -6.906

PM7_Electronigativity_ev 6.906

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 6.060080813214739

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R},3~{S})-2-hydroxy-3-[[(2~{S})-2-(methanesulfonamido)-3-(2-naphthylsulfonyl)propanoyl]amino]-4-phenyl-butyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxamide

SMILES c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CS(=O)(=O)c4ccc5ccccc5c4)NS(=O)(=O)C

Canonical_SMILES O[C@@H]([C@@H](NC(=O)[C@@H](CS(=O)(=O)c1ccc2c(c1)cccc2)NS(=O)(=O)C)Cc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

InChI 1/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/p+1/fC38H53N4O7S2/h39-40,42H/q+1

InChI_3D 1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/p+1/t29-,30+,32-,33+,34-,35+/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,4,5,2,3,19,20,9,10,6,7,21,22,8,11,32,12,23,24,33,34,15,13,14,26,27,16,36,35,25,37,18,17,38,41,40,42,39,49,44,43,47,48,45,46,51,50/E:(1,2,3)(6,7)(12,13)(46,47)(48,49)/F:m/E:m/CRV:50.6,51.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s19;s19;s20;;;s17s23;s21s23;s22s24s26;;;;;s15;;;s18s34;s32;s33s36;s28s29s30;s24s25s33;s17s38;s18s36;s35;d17;d18;;;;;s37;s16s34d45d46;s31s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s40;s41;s42;s49;s39;/rC:8.5481,3.1248,0;-1.5631,8.614,0;-1.3938,7.6227,0;7.7802,2.4842,0;8.3829,4.1111,0;-.7913,9.2508,0;-.4528,7.2682,0;.9196,9.5441,0;6.8376,2.8333,0;7.4403,4.4603,0;1.8625,9.1967,0;1.2556,7.561,0;.1493,8.9064,0;.3172,7.9148,0;6.6629,3.8232,0;2.0305,8.2051,0;3.8168,-.949,0;4.4964,6.2253,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;7.3208,8.0925,0;5.7251,4.1705,0;4.0927,2.6424,0;3.906,7.5104,0;4.8437,7.163,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;5.7814,6.8157,0;4.8006,-1.1287,0;3.5106,6.0573,0;2.6209,6.92,0;3.3156,8.7955,0;7.1896,6.6844,0;5.9127,8.2238,0;3.5023,3.9275,0;2.9683,7.8578,0;6.5511,7.4541,0;9.017,2.9511,0;-2.0317,8.7883,0;-1.7795,7.3045,0;7.865,1.9914,0;8.7682,4.4298,0;-.8756,9.7437,0;-.3687,6.7753,0;.8354,10.0369,0;6.4537,2.513,0;7.3577,4.9534,0;2.2473,9.5161,0;1.3384,7.0679,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;7.0016,8.4774,0;7.64,7.7077,0;7.7057,8.4117,0;5.5515,3.7017,0;5.8988,4.6394,0;4.5616,2.4687,0;3.6238,2.8161,0;4.0797,7.9793,0;3.7323,7.0415,0;5.0174,7.6319,0;4.3185,4.6916,0;4.9089,3.4065,0;2.6775,-1.6214,0;5.6277,5.5396,0;5.8655,6.3228,0;3.1175,3.6083,0;3.9768,.9121,0;

Duplicates CHEMBL100089_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p7.sdf

Formula	C₃₈H₅₃N₄O₇S₂
MW	741.98
InChIKey	YLHWBQKQACUIES-XMLPUHBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.21
logP	6.9015
PSA	179.94
MR	204.991
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.01682
PM7_Total_Energy_ev	-8544.28993
PM7_Electronic_Energy_ev	-109663.05526
PM7_Dipole_Debye	11.906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.841
PM7_LUMO_Energy_ev	-2.971
PM7_COSMO_Area_square_ang	634.43
PM7_COSMO_Volue_cubic_ang	895.67
PM7_Electron_Affinity_ev	2.971
PM7_Ionization_Energy_ev	10.841
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-6.906
PM7_Electronigativity_ev	6.906
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	6.060080813214739
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R},3~{S})-2-hydroxy-3-[[(2~{S})-2-(methanesulfonamido)-3-(2-naphthylsulfonyl)propanoyl]amino]-4-phenyl-butyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxamide
SMILES	c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CS(=O)(=O)c4ccc5ccccc5c4)NS(=O)(=O)C
Canonical_SMILES	O[C@@H]([C@@H](NC(=O)[C@@H](CS(=O)(=O)c1ccc2c(c1)cccc2)NS(=O)(=O)C)Cc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI	1/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/p+1/fC38H53N4O7S2/h39-40,42H/q+1
InChI_3D	1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/p+1/t29-,30+,32-,33+,34-,35+/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,4,5,2,3,19,20,9,10,6,7,21,22,8,11,32,12,23,24,33,34,15,13,14,26,27,16,36,35,25,37,18,17,38,41,40,42,39,49,44,43,47,48,45,46,51,50/E:(1,2,3)(6,7)(12,13)(46,47)(48,49)/F:m/E:m/CRV:50.6,51.6/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s19;s19;s20;;;s17s23;s21s23;s22s24s26;;;;;s15;;;s18s34;s32;s33s36;s28s29s30;s24s25s33;s17s38;s18s36;s35;d17;d18;;;;;s37;s16s34d45d46;s31s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s40;s41;s42;s49;s39;/rC:8.5481,3.1248,0;-1.5631,8.614,0;-1.3938,7.6227,0;7.7802,2.4842,0;8.3829,4.1111,0;-.7913,9.2508,0;-.4528,7.2682,0;.9196,9.5441,0;6.8376,2.8333,0;7.4403,4.4603,0;1.8625,9.1967,0;1.2556,7.561,0;.1493,8.9064,0;.3172,7.9148,0;6.6629,3.8232,0;2.0305,8.2051,0;3.8168,-.949,0;4.4964,6.2253,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;7.3208,8.0925,0;5.7251,4.1705,0;4.0927,2.6424,0;3.906,7.5104,0;4.8437,7.163,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;5.1348,5.4556,0;5.7814,6.8157,0;4.8006,-1.1287,0;3.5106,6.0573,0;2.6209,6.92,0;3.3156,8.7955,0;7.1896,6.6844,0;5.9127,8.2238,0;3.5023,3.9275,0;2.9683,7.8578,0;6.5511,7.4541,0;9.017,2.9511,0;-2.0317,8.7883,0;-1.7795,7.3045,0;7.865,1.9914,0;8.7682,4.4298,0;-.8756,9.7437,0;-.3687,6.7753,0;.8354,10.0369,0;6.4537,2.513,0;7.3577,4.9534,0;2.2473,9.5161,0;1.3384,7.0679,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;7.0016,8.4774,0;7.64,7.7077,0;7.7057,8.4117,0;5.5515,3.7017,0;5.8988,4.6394,0;4.5616,2.4687,0;3.6238,2.8161,0;4.0797,7.9793,0;3.7323,7.0415,0;5.0174,7.6319,0;4.3185,4.6916,0;4.9089,3.4065,0;2.6775,-1.6214,0;5.6277,5.5396,0;5.8655,6.3228,0;3.1175,3.6083,0;3.9768,.9121,0;
Duplicates	CHEMBL100089_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p7.sdf