CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184987_p0 (99674)

Formula C₄₀H₅₃N₁₁O₈S

MW 847.99

InChIKey MVOFLIKDVHKCBK-OFOXDLLZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 60

Number_Rings 4

Number_Bonds 116

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 19

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -1.56

logP 2.1715

PSA 333.71

MR 222.516

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.64619

PM7_Total_Energy_ev -10218.47801

PM7_Electronic_Energy_ev -136330.9934

PM7_Dipole_Debye 2.82292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 721.3

PM7_COSMO_Volue_cubic_ang 1076.91

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.466312310583101

OPENEYE_Name (2~{R},3~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-~{N}-[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]-3-hydroxy-butanamide

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)N

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)N)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)/f/h45-51H,42H2

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)/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:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.6296,-12.4616,0;;15.3009,-11.7204,0;13.6508,-12.2565,0;0,1.0058,0;.868,-.4978,0;14.9903,-10.7644,0;13.3402,-11.3004,0;.868,1.5138,0;7.8236,-10.3979,0;3.2858,.5023,0;6.5102,-9.4464,0;1.736,-.0012,0;14.0084,-10.5496,0;2.6938,-.3125,0;1.736,1.0058,0;8.1298,-9.4458,0;9.4581,-7.4371,0;16.9868,-8.3897,0;7.862,-5.327,0;5.8589,-4.0158,0;14.3416,-8.3384,0;3.6207,-3.1657,0;11.6963,-8.2872,0;3.9567,-4.6337,0;6.9351,-2.4738,0;17.2716,-12.5029,0;13.6995,-9.5985,0;3.0028,-1.2636,0;9.7942,-8.9052,0;9.1492,-6.4861,0;16.3447,-9.6497,0;16.6537,-10.6008,0;16.0357,-8.6986,0;7.5531,-4.376,0;4.9078,-4.3247,0;13.3905,-8.6474,0;3.3117,-2.2146,0;10.7452,-8.5962,0;7.2441,-3.4249,0;6.8222,-10.3982,0;2.6938,1.3169,0;7.3224,-8.8554,0;17.1948,-7.4115,0;2.3607,-2.5236,0;8.8402,-5.535,0;10.4363,-7.6451,0;15.0847,-9.0076,0;6.602,-4.6849,0;4.5988,-3.3737,0;12.4394,-8.9564,0;8.789,-8.1803,0;17.7299,-9.0588,0;7.1929,-6.0702,0;6.0668,-3.0376,0;14.5495,-7.3603,0;2.9515,-3.9088,0;11.9043,-7.3091,0;8.1952,-3.1159,0;16.9627,-11.5518,0;14.7841,-12.9371,0;-.4327,-.2506,0;15.7898,-11.8251,0;13.3168,-12.6285,0;-.4337,1.2545,0;.8677,-.9978,0;15.326,-10.3938,0;12.8509,-11.1979,0;.868,2.0138,0;8.1182,-10.8019,0;3.7858,.5023,0;6.0344,-9.2927,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.4812,-4.7882,0;6.4596,-2.6283,0;7.4107,-2.3193,0;6.7806,-1.9983,0;16.7961,-12.6574,0;17.7472,-12.3484,0;17.4261,-12.9785,0;14.175,-9.444,0;13.2239,-9.753,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.9486,-9.3807,0;9.6397,-8.4296,0;8.6736,-6.6406,0;9.6247,-6.3316,0;16.8202,-9.4952,0;15.8692,-9.8042,0;16.1781,-10.7553,0;17.1292,-10.4463,0;15.8813,-8.2231,0;8.0286,-4.2215,0;5.0623,-4.8003,0;13.236,-8.1719,0;3.7873,-2.0602,0;10.8997,-9.0717,0;6.7686,-3.5794,0;2.8483,1.7924,0;7.323,-8.3554,0;16.8232,-7.0769,0;17.6703,-7.257,0;2.2567,-3.0127,0;1.9891,-2.189,0;9.1748,-5.1634,0;10.7708,-7.2736,0;14.9807,-9.4967,0;6.498,-5.174,0;4.9334,-3.0021,0;12.3354,-9.4454,0;8.2992,-2.6269,0;

Duplicates ChEBI184987_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p0.sdf

Formula	C₄₀H₅₃N₁₁O₈S
MW	847.99
InChIKey	MVOFLIKDVHKCBK-OFOXDLLZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	60
Number_Rings	4
Number_Bonds	116
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	19
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-1.56
logP	2.1715
PSA	333.71
MR	222.516
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.64619
PM7_Total_Energy_ev	-10218.47801
PM7_Electronic_Energy_ev	-136330.9934
PM7_Dipole_Debye	2.82292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	721.3
PM7_COSMO_Volue_cubic_ang	1076.91
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.466312310583101
OPENEYE_Name	(2~{R},3~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-~{N}-[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]-3-hydroxy-butanamide
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)N
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)N)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)/f/h45-51H,42H2
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)/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:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.6296,-12.4616,0;;15.3009,-11.7204,0;13.6508,-12.2565,0;0,1.0058,0;.868,-.4978,0;14.9903,-10.7644,0;13.3402,-11.3004,0;.868,1.5138,0;7.8236,-10.3979,0;3.2858,.5023,0;6.5102,-9.4464,0;1.736,-.0012,0;14.0084,-10.5496,0;2.6938,-.3125,0;1.736,1.0058,0;8.1298,-9.4458,0;9.4581,-7.4371,0;16.9868,-8.3897,0;7.862,-5.327,0;5.8589,-4.0158,0;14.3416,-8.3384,0;3.6207,-3.1657,0;11.6963,-8.2872,0;3.9567,-4.6337,0;6.9351,-2.4738,0;17.2716,-12.5029,0;13.6995,-9.5985,0;3.0028,-1.2636,0;9.7942,-8.9052,0;9.1492,-6.4861,0;16.3447,-9.6497,0;16.6537,-10.6008,0;16.0357,-8.6986,0;7.5531,-4.376,0;4.9078,-4.3247,0;13.3905,-8.6474,0;3.3117,-2.2146,0;10.7452,-8.5962,0;7.2441,-3.4249,0;6.8222,-10.3982,0;2.6938,1.3169,0;7.3224,-8.8554,0;17.1948,-7.4115,0;2.3607,-2.5236,0;8.8402,-5.535,0;10.4363,-7.6451,0;15.0847,-9.0076,0;6.602,-4.6849,0;4.5988,-3.3737,0;12.4394,-8.9564,0;8.789,-8.1803,0;17.7299,-9.0588,0;7.1929,-6.0702,0;6.0668,-3.0376,0;14.5495,-7.3603,0;2.9515,-3.9088,0;11.9043,-7.3091,0;8.1952,-3.1159,0;16.9627,-11.5518,0;14.7841,-12.9371,0;-.4327,-.2506,0;15.7898,-11.8251,0;13.3168,-12.6285,0;-.4337,1.2545,0;.8677,-.9978,0;15.326,-10.3938,0;12.8509,-11.1979,0;.868,2.0138,0;8.1182,-10.8019,0;3.7858,.5023,0;6.0344,-9.2927,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.4812,-4.7882,0;6.4596,-2.6283,0;7.4107,-2.3193,0;6.7806,-1.9983,0;16.7961,-12.6574,0;17.7472,-12.3484,0;17.4261,-12.9785,0;14.175,-9.444,0;13.2239,-9.753,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.9486,-9.3807,0;9.6397,-8.4296,0;8.6736,-6.6406,0;9.6247,-6.3316,0;16.8202,-9.4952,0;15.8692,-9.8042,0;16.1781,-10.7553,0;17.1292,-10.4463,0;15.8813,-8.2231,0;8.0286,-4.2215,0;5.0623,-4.8003,0;13.236,-8.1719,0;3.7873,-2.0602,0;10.8997,-9.0717,0;6.7686,-3.5794,0;2.8483,1.7924,0;7.323,-8.3554,0;16.8232,-7.0769,0;17.6703,-7.257,0;2.2567,-3.0127,0;1.9891,-2.189,0;9.1748,-5.1634,0;10.7708,-7.2736,0;14.9807,-9.4967,0;6.498,-5.174,0;4.9334,-3.0021,0;12.3354,-9.4454,0;8.2992,-2.6269,0;
Duplicates	ChEBI184987_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184987_p0.sdf