CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197573_p7 (2540453)

Formula C₄₁H₇₀N₅O₈

MW 761.03

InChIKey DTWRSPADFASYMB-IXTQLFJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 124

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 125

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.08

logP 2.8368

PSA 148.02

MR 216.451

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.61889

PM7_Total_Energy_ev -9269.74396

PM7_Electronic_Energy_ev -129405.96627

PM7_Dipole_Debye 29.39028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 666.09

PM7_COSMO_Volue_cubic_ang 1030.94

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 6.907

PM7_Global_Hardness_ev 3.4535

PM7_Global_Softness_ev 0.2895613146083683

PM7_Chemical_Potential_ev -7.3405

PM7_Electronigativity_ev 7.3405

PM7_Back_Donation_Energy_ev -0.863375

PM7_Electrophilicity_ev 7.801207506877081

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)OC)NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)OC

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)OC)OC)C

InChI 1/C41H69N5O8/c1-14-27(6)36(45(10)40(50)34(25(2)3)43-39(49)35(26(4)5)44(8)9)32(52-11)24-33(47)46-22-18-21-31(46)37(53-12)28(7)38(48)42-30(41(51)54-13)23-29-19-16-15-17-20-29/h15-17,19-20,25-28,30-32,34-37H,14,18,21-24H2,1-13H3,(H,42,48)(H,43,49)/p+1/fC41H70N5O8/h42-44H/q+1

InChI_3D 1S/C41H69N5O8/c1-14-27(6)36(45(10)40(50)34(25(2)3)43-39(49)35(26(4)5)44(8)9)32(52-11)24-33(47)46-22-18-21-31(46)37(53-12)28(7)38(48)42-30(41(51)54-13)23-29-19-16-15-17-20-29/h15-17,19-20,25-28,30-32,34-37H,14,18,21-24H2,1-13H3,(H,42,48)(H,43,49)/p+1/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1

AuxInfo 1/1/N:16,20,21,18,19,22,17,24,25,23,28,27,26,31,1,2,3,12,4,5,13,14,29,30,38,37,39,32,6,35,15,41,7,34,33,40,36,8,9,10,11,44,43,46,45,42,47,48,49,50,51,54,53,52/E:(2,3)(4,5)(8,9)(16,17)(19,20)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;;;;;;;;;;;;;;s6;s7;s16;s8s17;s9;s10;s11s29;s15s32;s18s19s33;s20s21s34;s22s31;s39;s30s40;s7s14s15;s9s34;s8s35;s10s23s40;s24s25s33;d7;d8;d9;d10;d11;s11s26;s27s36;s28s41;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s44;s46;/rC:1.9558,-6.4676,0;1.367,-5.6593,0;2.9508,-6.3677,0;1.7775,-4.7417,0;3.3613,-5.4501,0;2.7767,-4.6325,0;.4981,3.2926,0;3.4153,-1.0839,0;-2.4745,8.8861,0;-2.1049,6.5207,0;4.5062,-3.2151,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;4.7364,-.5794,0;-3.7094,10.7503,0;-2.344,11.1184,0;-.2407,7.7556,0;-.6089,9.121,0;-3.4677,4.4205,0;-.6036,5.6569,0;-4.7068,9.0167,0;-4.3387,7.6512,0;5.5218,-4.6182,0;3.7274,2.0629,0;-2.2328,2.5564,0;3.185,-3.7196,0;-.3687,3.7913,0;-3.8358,5.786,0;3.8236,-.1711,0;-3.3413,9.3848,0;-1.6062,7.3875,0;3.5933,-2.8068,0;2.9108,.2372,0;-2.8426,10.2516,0;-1.1075,8.2543,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;-2.473,7.8861,0;4.0017,-1.894,0;-1.6036,5.6554,0;-3.84,8.518,0;1.3634,3.7939,0;2.4206,-1.1867,0;-1.6093,9.3875,0;-3.1049,6.5191,0;5.3162,-2.6288,0;4.609,-4.2098,0;3.3191,1.1501,0;-1.7341,3.4232,0;1.7516,-6.9241,0;.8698,-5.7114,0;3.2434,-6.7732,0;1.4831,-4.3376,0;3.8588,-5.4002,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;4.5323,-1.0358,0;4.9406,-.123,0;5.1929,-.7836,0;-3.4601,11.1837,0;-3.9588,10.3169,0;-4.1428,10.9996,0;-2.7774,11.3677,0;-1.9106,10.8691,0;-2.0946,11.5518,0;-.4901,7.3222,0;.0086,8.189,0;.1926,7.5062,0;-1.0423,9.3704,0;-.1755,8.8717,0;-.3595,9.5544,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-.6028,5.1569,0;-.6043,6.1569,0;-.1036,5.6577,0;-4.4574,9.4501,0;-4.9561,8.5833,0;-5.1402,9.266,0;-3.9053,7.4019,0;-4.7721,7.9006,0;-4.588,7.2178,0;5.3176,-5.0746,0;5.726,-4.1617,0;5.9782,-4.8223,0;3.271,2.2671,0;3.9316,2.5193,0;4.1838,1.8587,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;2.7286,-3.5155,0;3.6414,-3.9238,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;4.0278,.2853,0;-3.7747,9.6342,0;-1.1728,7.1381,0;3.1369,-2.6026,0;2.7066,-.2192,0;-2.4092,10.0023,0;-1.5409,8.5036,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;-2.9056,7.6355,0;4.499,-1.8426,0;-3.4066,8.2687,0;

Duplicates CHEMBL5197573_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p7.sdf

Formula	C₄₁H₇₀N₅O₈
MW	761.03
InChIKey	DTWRSPADFASYMB-IXTQLFJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	124
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	125
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.08
logP	2.8368
PSA	148.02
MR	216.451
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.61889
PM7_Total_Energy_ev	-9269.74396
PM7_Electronic_Energy_ev	-129405.96627
PM7_Dipole_Debye	29.39028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	666.09
PM7_COSMO_Volue_cubic_ang	1030.94
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	6.907
PM7_Global_Hardness_ev	3.4535
PM7_Global_Softness_ev	0.2895613146083683
PM7_Chemical_Potential_ev	-7.3405
PM7_Electronigativity_ev	7.3405
PM7_Back_Donation_Energy_ev	-0.863375
PM7_Electrophilicity_ev	7.801207506877081
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)OC)NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)OC
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)OC)OC)C
InChI	1/C41H69N5O8/c1-14-27(6)36(45(10)40(50)34(25(2)3)43-39(49)35(26(4)5)44(8)9)32(52-11)24-33(47)46-22-18-21-31(46)37(53-12)28(7)38(48)42-30(41(51)54-13)23-29-19-16-15-17-20-29/h15-17,19-20,25-28,30-32,34-37H,14,18,21-24H2,1-13H3,(H,42,48)(H,43,49)/p+1/fC41H70N5O8/h42-44H/q+1
InChI_3D	1S/C41H69N5O8/c1-14-27(6)36(45(10)40(50)34(25(2)3)43-39(49)35(26(4)5)44(8)9)32(52-11)24-33(47)46-22-18-21-31(46)37(53-12)28(7)38(48)42-30(41(51)54-13)23-29-19-16-15-17-20-29/h15-17,19-20,25-28,30-32,34-37H,14,18,21-24H2,1-13H3,(H,42,48)(H,43,49)/p+1/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1
AuxInfo	1/1/N:16,20,21,18,19,22,17,24,25,23,28,27,26,31,1,2,3,12,4,5,13,14,29,30,38,37,39,32,6,35,15,41,7,34,33,40,36,8,9,10,11,44,43,46,45,42,47,48,49,50,51,54,53,52/E:(2,3)(4,5)(8,9)(16,17)(19,20)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;;;;;;;;;;;;;;s6;s7;s16;s8s17;s9;s10;s11s29;s15s32;s18s19s33;s20s21s34;s22s31;s39;s30s40;s7s14s15;s9s34;s8s35;s10s23s40;s24s25s33;d7;d8;d9;d10;d11;s11s26;s27s36;s28s41;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s44;s46;/rC:1.9558,-6.4676,0;1.367,-5.6593,0;2.9508,-6.3677,0;1.7775,-4.7417,0;3.3613,-5.4501,0;2.7767,-4.6325,0;.4981,3.2926,0;3.4153,-1.0839,0;-2.4745,8.8861,0;-2.1049,6.5207,0;4.5062,-3.2151,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;4.7364,-.5794,0;-3.7094,10.7503,0;-2.344,11.1184,0;-.2407,7.7556,0;-.6089,9.121,0;-3.4677,4.4205,0;-.6036,5.6569,0;-4.7068,9.0167,0;-4.3387,7.6512,0;5.5218,-4.6182,0;3.7274,2.0629,0;-2.2328,2.5564,0;3.185,-3.7196,0;-.3687,3.7913,0;-3.8358,5.786,0;3.8236,-.1711,0;-3.3413,9.3848,0;-1.6062,7.3875,0;3.5933,-2.8068,0;2.9108,.2372,0;-2.8426,10.2516,0;-1.1075,8.2543,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;-2.473,7.8861,0;4.0017,-1.894,0;-1.6036,5.6554,0;-3.84,8.518,0;1.3634,3.7939,0;2.4206,-1.1867,0;-1.6093,9.3875,0;-3.1049,6.5191,0;5.3162,-2.6288,0;4.609,-4.2098,0;3.3191,1.1501,0;-1.7341,3.4232,0;1.7516,-6.9241,0;.8698,-5.7114,0;3.2434,-6.7732,0;1.4831,-4.3376,0;3.8588,-5.4002,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;4.5323,-1.0358,0;4.9406,-.123,0;5.1929,-.7836,0;-3.4601,11.1837,0;-3.9588,10.3169,0;-4.1428,10.9996,0;-2.7774,11.3677,0;-1.9106,10.8691,0;-2.0946,11.5518,0;-.4901,7.3222,0;.0086,8.189,0;.1926,7.5062,0;-1.0423,9.3704,0;-.1755,8.8717,0;-.3595,9.5544,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-.6028,5.1569,0;-.6043,6.1569,0;-.1036,5.6577,0;-4.4574,9.4501,0;-4.9561,8.5833,0;-5.1402,9.266,0;-3.9053,7.4019,0;-4.7721,7.9006,0;-4.588,7.2178,0;5.3176,-5.0746,0;5.726,-4.1617,0;5.9782,-4.8223,0;3.271,2.2671,0;3.9316,2.5193,0;4.1838,1.8587,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;2.7286,-3.5155,0;3.6414,-3.9238,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;4.0278,.2853,0;-3.7747,9.6342,0;-1.1728,7.1381,0;3.1369,-2.6026,0;2.7066,-.2192,0;-2.4092,10.0023,0;-1.5409,8.5036,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;-2.9056,7.6355,0;4.499,-1.8426,0;-3.4066,8.2687,0;
Duplicates	CHEMBL5197573_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p7.sdf