CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184987_p7 (99675)

Formula C₄₀H₅₄N₁₁O₈S

MW 849

InChIKey MVOFLIKDVHKCBK-QOCGBXRQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 114

Number_Heavy_Atoms 60

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 19

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -1.56

logP 0.7544

PSA 335.33

MR 223.774

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.70995

PM7_Total_Energy_ev -10225.64797

PM7_Electronic_Energy_ev -135065.70032

PM7_Dipole_Debye 19.836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.879

PM7_LUMO_Energy_ev -3.403

PM7_COSMO_Area_square_ang 728.77

PM7_COSMO_Volue_cubic_ang 1078.66

PM7_Electron_Affinity_ev 3.403

PM7_Ionization_Energy_ev 10.879

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -7.141

PM7_Electronigativity_ev 7.141

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 6.821011369716426

OPENEYE_Name [(1~{R})-2-[[(1~{R})-2-[[(1~{R},2~{R})-1-[[2-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-[[(1~{R})-1-carbamoyl-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCSC)NC(=O)C(Cc2cnc[nH]2)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(Cc3c[nH]c4c3cccc4)[NH3+]

Canonical_SMILES CSCC[C@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]([C@H](O)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH3+])C

InChI 1/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/p+1/fC40H54N11O8S/h41,45-51H,42H2/q+1

InChI_3D 1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/p+1/t22-,23-,28-,30-,31+,32-,34-/m1/s1

AuxInfo 1/1/N:25,26,27,1,3,4,2,5,7,8,6,9,32,33,28,29,30,11,10,31,12,36,40,14,15,17,13,38,16,34,37,39,18,35,19,21,23,22,24,20,45,44,41,42,46,43,50,47,48,51,49,59,52,53,55,57,56,58,54,60/E:(5,6)(9,10)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d7s8;d11s13;d9s13;d10;;;;;;;;;;;s14;s15;s17;s18;;s32;s19s32;s20;s21s25;s22s28;s23s29;s24s30;s26s35;s10d12;s11s16;s12s17;s19;s38;s20s31;s18s39;s22s34;s21s35;s23s36;s24s37;d18;d19;d20;d21;d22;d23;d24;s40;s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s59;s45;/rC:13.8219,-10.8259,0;;14.0327,-9.8483,0;12.8717,-11.1376,0;0,1.0058,0;.868,-.4978,0;13.2857,-9.1756,0;12.1247,-10.4649,0;.868,1.5138,0;6.8959,-12.4416,0;3.2858,.5023,0;5.2827,-12.2743,0;1.736,-.0012,0;12.328,-9.4806,0;2.6938,-.3125,0;1.736,1.0058,0;6.6851,-11.464,0;6.8311,-9.0603,0;12.2087,-5.877,0;5.5528,-6.7438,0;5.2168,-5.2758,0;10.0986,-7.4731,0;3.6207,-3.1657,0;9.1944,-8.6774,0;3.9567,-4.6337,0;8.406,-5.8169,0;10.0218,-2.3817,0;11.5849,-8.8114,0;3.0028,-1.2636,0;7.8561,-10.1636,0;6.088,-8.3911,0;10.9487,-5.2349,0;10.6397,-4.2838,0;11.2577,-6.186,0;6.5039,-6.4349,0;4.9078,-4.3247,0;10.8417,-8.1422,0;3.3117,-2.2146,0;8.5253,-9.4205,0;7.455,-6.1259,0;6.0288,-12.9426,0;2.6938,1.3169,0;5.6906,-11.3564,0;12.9518,-6.5461,0;2.3607,-2.5236,0;5.3449,-7.722,0;7.7822,-8.7513,0;10.3066,-6.4949,0;6.1949,-5.4838,0;4.5988,-3.3737,0;10.1726,-8.8853,0;6.6231,-10.0384,0;12.4167,-4.8988,0;4.8097,-6.0747,0;4.5476,-6.0189,0;9.1476,-7.782,0;2.9515,-3.9088,0;8.8855,-7.7263,0;7.7639,-7.077,0;10.3308,-3.3327,0;14.1935,-11.1604,0;-.4327,-.2506,0;14.5085,-9.6945,0;12.7684,-11.6268,0;-.4337,1.2545,0;.8677,-.9978,0;13.3912,-8.6869,0;11.6497,-10.6208,0;.868,2.0138,0;7.353,-12.6442,0;3.7858,.5023,0;4.7938,-12.3791,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.4812,-4.7882,0;8.2516,-5.3414,0;8.5605,-6.2924,0;8.8816,-5.6624,0;9.5462,-2.5362,0;10.4973,-2.2272,0;9.8673,-1.9061,0;11.9194,-8.4398,0;11.2503,-9.183,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.2277,-10.4982,0;7.4845,-9.829,0;6.4226,-8.0196,0;5.7534,-8.7627,0;11.4242,-5.0804,0;10.4732,-5.3894,0;10.1642,-4.4383,0;11.1153,-4.1293,0;11.4121,-6.6615,0;6.6584,-6.9104,0;5.3834,-4.1703,0;11.1763,-7.7707,0;3.7873,-2.0602,0;8.8968,-9.7551,0;7.3005,-5.6503,0;2.8483,1.7924,0;5.4411,-10.9231,0;12.8479,-7.0352,0;13.4274,-6.3917,0;2.2062,-2.0481,0;2.5152,-2.9992,0;4.8693,-7.8764,0;7.8861,-8.2623,0;9.935,-6.1603,0;6.5295,-5.1122,0;4.9334,-3.0021,0;10.3271,-9.3609,0;7.4294,-7.4485,0;1.8851,-2.6781,0;

Duplicates ChEBI184987_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p7.sdf

Formula	C₄₀H₅₄N₁₁O₈S
MW	849
InChIKey	MVOFLIKDVHKCBK-QOCGBXRQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	114
Number_Heavy_Atoms	60
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	19
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-1.56
logP	0.7544
PSA	335.33
MR	223.774
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.70995
PM7_Total_Energy_ev	-10225.64797
PM7_Electronic_Energy_ev	-135065.70032
PM7_Dipole_Debye	19.836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.879
PM7_LUMO_Energy_ev	-3.403
PM7_COSMO_Area_square_ang	728.77
PM7_COSMO_Volue_cubic_ang	1078.66
PM7_Electron_Affinity_ev	3.403
PM7_Ionization_Energy_ev	10.879
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-7.141
PM7_Electronigativity_ev	7.141
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	6.821011369716426
OPENEYE_Name	[(1~{R})-2-[[(1~{R})-2-[[(1~{R},2~{R})-1-[[2-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-[[(1~{R})-1-carbamoyl-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCSC)NC(=O)C(Cc2cnc[nH]2)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(Cc3c[nH]c4c3cccc4)[NH3+]
Canonical_SMILES	CSCC[C@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]([C@H](O)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH3+])C
InChI	1/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/p+1/fC40H54N11O8S/h41,45-51H,42H2/q+1
InChI_3D	1S/C40H53N11O8S/c1-22(47-37(56)28(41)16-25-18-44-29-12-8-7-11-27(25)29)36(55)51-34(23(2)52)40(59)45-20-33(53)48-32(17-26-19-43-21-46-26)39(58)50-31(15-24-9-5-4-6-10-24)38(57)49-30(35(42)54)13-14-60-3/h4-12,18-19,21-23,28,30-32,34,44,52H,13-17,20,41H2,1-3H3,(H2,42,54)(H,43,46)(H,45,59)(H,47,56)(H,48,53)(H,49,57)(H,50,58)(H,51,55)/p+1/t22-,23-,28-,30-,31+,32-,34-/m1/s1
AuxInfo	1/1/N:25,26,27,1,3,4,2,5,7,8,6,9,32,33,28,29,30,11,10,31,12,36,40,14,15,17,13,38,16,34,37,39,18,35,19,21,23,22,24,20,45,44,41,42,46,43,50,47,48,51,49,59,52,53,55,57,56,58,54,60/E:(5,6)(9,10)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d7s8;d11s13;d9s13;d10;;;;;;;;;;;s14;s15;s17;s18;;s32;s19s32;s20;s21s25;s22s28;s23s29;s24s30;s26s35;s10d12;s11s16;s12s17;s19;s38;s20s31;s18s39;s22s34;s21s35;s23s36;s24s37;d18;d19;d20;d21;d22;d23;d24;s40;s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s59;s45;/rC:13.8219,-10.8259,0;;14.0327,-9.8483,0;12.8717,-11.1376,0;0,1.0058,0;.868,-.4978,0;13.2857,-9.1756,0;12.1247,-10.4649,0;.868,1.5138,0;6.8959,-12.4416,0;3.2858,.5023,0;5.2827,-12.2743,0;1.736,-.0012,0;12.328,-9.4806,0;2.6938,-.3125,0;1.736,1.0058,0;6.6851,-11.464,0;6.8311,-9.0603,0;12.2087,-5.877,0;5.5528,-6.7438,0;5.2168,-5.2758,0;10.0986,-7.4731,0;3.6207,-3.1657,0;9.1944,-8.6774,0;3.9567,-4.6337,0;8.406,-5.8169,0;10.0218,-2.3817,0;11.5849,-8.8114,0;3.0028,-1.2636,0;7.8561,-10.1636,0;6.088,-8.3911,0;10.9487,-5.2349,0;10.6397,-4.2838,0;11.2577,-6.186,0;6.5039,-6.4349,0;4.9078,-4.3247,0;10.8417,-8.1422,0;3.3117,-2.2146,0;8.5253,-9.4205,0;7.455,-6.1259,0;6.0288,-12.9426,0;2.6938,1.3169,0;5.6906,-11.3564,0;12.9518,-6.5461,0;2.3607,-2.5236,0;5.3449,-7.722,0;7.7822,-8.7513,0;10.3066,-6.4949,0;6.1949,-5.4838,0;4.5988,-3.3737,0;10.1726,-8.8853,0;6.6231,-10.0384,0;12.4167,-4.8988,0;4.8097,-6.0747,0;4.5476,-6.0189,0;9.1476,-7.782,0;2.9515,-3.9088,0;8.8855,-7.7263,0;7.7639,-7.077,0;10.3308,-3.3327,0;14.1935,-11.1604,0;-.4327,-.2506,0;14.5085,-9.6945,0;12.7684,-11.6268,0;-.4337,1.2545,0;.8677,-.9978,0;13.3912,-8.6869,0;11.6497,-10.6208,0;.868,2.0138,0;7.353,-12.6442,0;3.7858,.5023,0;4.7938,-12.3791,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.4812,-4.7882,0;8.2516,-5.3414,0;8.5605,-6.2924,0;8.8816,-5.6624,0;9.5462,-2.5362,0;10.4973,-2.2272,0;9.8673,-1.9061,0;11.9194,-8.4398,0;11.2503,-9.183,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.2277,-10.4982,0;7.4845,-9.829,0;6.4226,-8.0196,0;5.7534,-8.7627,0;11.4242,-5.0804,0;10.4732,-5.3894,0;10.1642,-4.4383,0;11.1153,-4.1293,0;11.4121,-6.6615,0;6.6584,-6.9104,0;5.3834,-4.1703,0;11.1763,-7.7707,0;3.7873,-2.0602,0;8.8968,-9.7551,0;7.3005,-5.6503,0;2.8483,1.7924,0;5.4411,-10.9231,0;12.8479,-7.0352,0;13.4274,-6.3917,0;2.2062,-2.0481,0;2.5152,-2.9992,0;4.8693,-7.8764,0;7.8861,-8.2623,0;9.935,-6.1603,0;6.5295,-5.1122,0;4.9334,-3.0021,0;10.3271,-9.3609,0;7.4294,-7.4485,0;1.8851,-2.6781,0;
Duplicates	ChEBI184987_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p7.sdf