CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101874_t0 (2015)

Formula C₄₁H₆₄N₈O₉

MW 813.01

InChIKey HSIRWURLJCQVII-CWPSMNAONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 123

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 17

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 3.7

logP 4.7987

PSA 238.81

MR 217.865

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.87233

PM7_Total_Energy_ev -10051.28589

PM7_Electronic_Energy_ev -122696.89919

PM7_Dipole_Debye 3.80841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 802.16

PM7_COSMO_Volue_cubic_ang 1065.29

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.667

PM7_Global_Hardness_ev 4.8335

PM7_Global_Softness_ev 0.20688941760628943

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.208375

PM7_Electrophilicity_ev 2.2228054463639184

OPENEYE_Name methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC)Cc2c[nH]cn2)C(C)CC)C(C)C)CC(C)C)C)NC(=O)OC(C)(C)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1nc[nH]c1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C)CC(C)C)C

InChI 1/C41H64N8O9/c1-12-25(6)33(38(54)46-31(39(55)57-11)20-28-21-42-22-43-28)49-37(53)32(24(4)5)48-36(52)29(18-23(2)3)45-34(50)26(7)44-35(51)30(19-27-16-14-13-15-17-27)47-40(56)58-41(8,9)10/h13-17,21-26,29-33H,12,18-20H2,1-11H3,(H,42,43)(H,44,51)(H,45,50)(H,46,54)(H,47,56)(H,48,52)(H,49,53)/f/h42,44-49H

InChI_3D 1S/C41H64N8O9/c1-12-25(6)33(38(54)46-31(39(55)57-11)20-28-21-42-22-43-28)49-37(53)32(24(4)5)48-36(52)29(18-23(2)3)45-34(50)26(7)44-35(51)30(19-27-16-14-13-15-17-27)47-40(56)58-41(8,9)10/h13-17,21-26,29-33H,12,18-20H2,1-11H3,(H,42,43)(H,44,51)(H,45,50)(H,46,54)(H,47,56)(H,48,52)(H,49,53)/t25-,26-,29-,30-,31-,32-,33-/m0/s1

AuxInfo 1/1/N:17,19,20,21,22,23,18,24,25,26,27,30,1,2,3,4,5,31,28,29,6,7,38,39,40,32,8,9,34,33,37,35,36,10,11,12,13,14,15,16,41,43,42,44,45,48,49,46,47,50,51,52,53,54,55,56,57,58/E:(2,3)(4,5)(8,9,10)(14,15)(16,17)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;;;;;;;;;;;s8;s9;s17;;s10s18;s11s28;s12s31;s13;s14;s15s29;s19s20s31;s21s22s35;s23s30s36;s24s25s26;d7s9;s6s7;s11s32;s10s34;s12s35;s13s36;s14s37;s16s33;d10;d11;d12;d13;d14;d15;d16;s15s27;s16s41;s1;s2;s3;s4;s5;s6;s7;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;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s43;s44;s45;s46;s47;s48;s49;/rC:-7.9049,5.329,0;-7.095,4.7424,0;-8.8202,4.9261,0;-7.2014,3.7429,0;-8.9266,3.9265,0;;1.6196,0,0;-8.1177,3.3299,0;.3065,-.9519,0;-6.7385,-1.3424,0;-8.4353,.3467,0;-5.2328,-1.3679,0;-4.0993,-2.3595,0;-2.5935,-2.385,0;-1.4601,-3.3766,0;-9.9127,.6387,0;-3.0169,-6.3626,0;-8.7273,-1.1307,0;-6.5447,-4.2452,0;-5.6561,-5.3454,0;-3.7298,-.1542,0;-2.3327,.0652,0;-1.8109,-4.4797,0;-12.0848,-.8719,0;-10.6877,-.6525,0;-12.3041,.5252,0;-.0602,-4.3965,0;-8.2236,2.3355,0;-.2824,-1.7601,0;-2.9111,-5.3682,0;-5.4445,-3.3567,0;-7.7329,-1.2365,0;-8.3294,1.3411,0;-5.3386,-2.3623,0;-3.5104,-1.5513,0;-2.6994,-3.3794,0;-.8712,-2.5684,0;-5.5503,-4.3511,0;-2.9216,-.743,0;-2.8052,-4.3738,0;-11.4959,-.0637,0;1.3079,-.9519,0;.8072,.5907,0;-7.627,-.2421,0;-6.333,-2.2565,0;-4.3187,-.9624,0;-3.6938,-3.2736,0;-1.6795,-1.9795,0;-9.3238,1.447,0;-6.1497,-.5341,0;-9.3494,-.0588,0;-6.041,-.7791,0;-5.0937,-2.2536,0;-3.4018,-1.7962,0;-2.4545,-3.2708,0;-9.5071,-.2754,0;-1.0546,-4.2907,0;-10.9071,.7446,0;-7.852,5.8262,0;-6.6382,4.9459,0;-9.2239,5.2211,0;-6.7964,3.4497,0;-9.3843,3.7251,0;-.4756,.1543,0;2.0953,.1539,0;-2.5197,-6.4155,0;-3.5141,-6.3096,0;-3.0699,-6.8598,0;-8.6743,-.6335,0;-8.7802,-1.6279,0;-9.2245,-1.0777,0;-6.4918,-3.748,0;-6.5976,-4.7424,0;-7.0419,-4.1923,0;-6.1533,-5.2925,0;-5.159,-5.3984,0;-5.7091,-5.8426,0;-4.0242,-.5583,0;-3.4354,.25,0;-4.1339,.1403,0;-2.7368,.3596,0;-1.9286,-.2292,0;-2.0383,.4693,0;-1.7579,-3.9825,0;-1.8638,-4.9768,0;-1.3137,-4.5326,0;-12.4889,-.5775,0;-11.6807,-1.1663,0;-12.3792,-1.276,0;-10.9821,-1.0566,0;-10.3932,-.2484,0;-10.2836,-.947,0;-12.0097,.9293,0;-12.5986,.1211,0;-12.7083,.8196,0;-.1131,-4.8937,0;-.0072,-3.8994,0;.437,-4.4495,0;-7.7264,2.2826,0;-8.7208,2.3884,0;-.6865,-1.4657,0;.1218,-2.0546,0;-3.4083,-5.3153,0;-2.4139,-5.4211,0;-5.9416,-3.3038,0;-4.9473,-3.4096,0;-7.7858,-1.7337,0;-7.8322,1.2882,0;-4.8414,-2.4152,0;-3.1063,-1.8457,0;-2.2022,-3.4323,0;-.4671,-2.8628,0;-5.0531,-4.404,0;-2.5175,-1.0374,0;-3.3024,-4.3209,0;.8064,1.0907,0;-7.17,-.0394,0;-6.6274,-2.6606,0;-4.2657,-.4652,0;-3.9882,-3.6777,0;-1.6265,-1.4823,0;-9.5266,1.904,0;

Duplicates CHEMBL101874_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t0.sdf

Formula	C₄₁H₆₄N₈O₉
MW	813.01
InChIKey	HSIRWURLJCQVII-CWPSMNAONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	123
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	17
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	3.7
logP	4.7987
PSA	238.81
MR	217.865
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.87233
PM7_Total_Energy_ev	-10051.28589
PM7_Electronic_Energy_ev	-122696.89919
PM7_Dipole_Debye	3.80841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	802.16
PM7_COSMO_Volue_cubic_ang	1065.29
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.667
PM7_Global_Hardness_ev	4.8335
PM7_Global_Softness_ev	0.20688941760628943
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.208375
PM7_Electrophilicity_ev	2.2228054463639184
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC)Cc2c[nH]cn2)C(C)CC)C(C)C)CC(C)C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1nc[nH]c1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C)CC(C)C)C
InChI	1/C41H64N8O9/c1-12-25(6)33(38(54)46-31(39(55)57-11)20-28-21-42-22-43-28)49-37(53)32(24(4)5)48-36(52)29(18-23(2)3)45-34(50)26(7)44-35(51)30(19-27-16-14-13-15-17-27)47-40(56)58-41(8,9)10/h13-17,21-26,29-33H,12,18-20H2,1-11H3,(H,42,43)(H,44,51)(H,45,50)(H,46,54)(H,47,56)(H,48,52)(H,49,53)/f/h42,44-49H
InChI_3D	1S/C41H64N8O9/c1-12-25(6)33(38(54)46-31(39(55)57-11)20-28-21-42-22-43-28)49-37(53)32(24(4)5)48-36(52)29(18-23(2)3)45-34(50)26(7)44-35(51)30(19-27-16-14-13-15-17-27)47-40(56)58-41(8,9)10/h13-17,21-26,29-33H,12,18-20H2,1-11H3,(H,42,43)(H,44,51)(H,45,50)(H,46,54)(H,47,56)(H,48,52)(H,49,53)/t25-,26-,29-,30-,31-,32-,33-/m0/s1
AuxInfo	1/1/N:17,19,20,21,22,23,18,24,25,26,27,30,1,2,3,4,5,31,28,29,6,7,38,39,40,32,8,9,34,33,37,35,36,10,11,12,13,14,15,16,41,43,42,44,45,48,49,46,47,50,51,52,53,54,55,56,57,58/E:(2,3)(4,5)(8,9,10)(14,15)(16,17)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;;;;;;;;;;;s8;s9;s17;;s10s18;s11s28;s12s31;s13;s14;s15s29;s19s20s31;s21s22s35;s23s30s36;s24s25s26;d7s9;s6s7;s11s32;s10s34;s12s35;s13s36;s14s37;s16s33;d10;d11;d12;d13;d14;d15;d16;s15s27;s16s41;s1;s2;s3;s4;s5;s6;s7;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;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s43;s44;s45;s46;s47;s48;s49;/rC:-7.9049,5.329,0;-7.095,4.7424,0;-8.8202,4.9261,0;-7.2014,3.7429,0;-8.9266,3.9265,0;;1.6196,0,0;-8.1177,3.3299,0;.3065,-.9519,0;-6.7385,-1.3424,0;-8.4353,.3467,0;-5.2328,-1.3679,0;-4.0993,-2.3595,0;-2.5935,-2.385,0;-1.4601,-3.3766,0;-9.9127,.6387,0;-3.0169,-6.3626,0;-8.7273,-1.1307,0;-6.5447,-4.2452,0;-5.6561,-5.3454,0;-3.7298,-.1542,0;-2.3327,.0652,0;-1.8109,-4.4797,0;-12.0848,-.8719,0;-10.6877,-.6525,0;-12.3041,.5252,0;-.0602,-4.3965,0;-8.2236,2.3355,0;-.2824,-1.7601,0;-2.9111,-5.3682,0;-5.4445,-3.3567,0;-7.7329,-1.2365,0;-8.3294,1.3411,0;-5.3386,-2.3623,0;-3.5104,-1.5513,0;-2.6994,-3.3794,0;-.8712,-2.5684,0;-5.5503,-4.3511,0;-2.9216,-.743,0;-2.8052,-4.3738,0;-11.4959,-.0637,0;1.3079,-.9519,0;.8072,.5907,0;-7.627,-.2421,0;-6.333,-2.2565,0;-4.3187,-.9624,0;-3.6938,-3.2736,0;-1.6795,-1.9795,0;-9.3238,1.447,0;-6.1497,-.5341,0;-9.3494,-.0588,0;-6.041,-.7791,0;-5.0937,-2.2536,0;-3.4018,-1.7962,0;-2.4545,-3.2708,0;-9.5071,-.2754,0;-1.0546,-4.2907,0;-10.9071,.7446,0;-7.852,5.8262,0;-6.6382,4.9459,0;-9.2239,5.2211,0;-6.7964,3.4497,0;-9.3843,3.7251,0;-.4756,.1543,0;2.0953,.1539,0;-2.5197,-6.4155,0;-3.5141,-6.3096,0;-3.0699,-6.8598,0;-8.6743,-.6335,0;-8.7802,-1.6279,0;-9.2245,-1.0777,0;-6.4918,-3.748,0;-6.5976,-4.7424,0;-7.0419,-4.1923,0;-6.1533,-5.2925,0;-5.159,-5.3984,0;-5.7091,-5.8426,0;-4.0242,-.5583,0;-3.4354,.25,0;-4.1339,.1403,0;-2.7368,.3596,0;-1.9286,-.2292,0;-2.0383,.4693,0;-1.7579,-3.9825,0;-1.8638,-4.9768,0;-1.3137,-4.5326,0;-12.4889,-.5775,0;-11.6807,-1.1663,0;-12.3792,-1.276,0;-10.9821,-1.0566,0;-10.3932,-.2484,0;-10.2836,-.947,0;-12.0097,.9293,0;-12.5986,.1211,0;-12.7083,.8196,0;-.1131,-4.8937,0;-.0072,-3.8994,0;.437,-4.4495,0;-7.7264,2.2826,0;-8.7208,2.3884,0;-.6865,-1.4657,0;.1218,-2.0546,0;-3.4083,-5.3153,0;-2.4139,-5.4211,0;-5.9416,-3.3038,0;-4.9473,-3.4096,0;-7.7858,-1.7337,0;-7.8322,1.2882,0;-4.8414,-2.4152,0;-3.1063,-1.8457,0;-2.2022,-3.4323,0;-.4671,-2.8628,0;-5.0531,-4.404,0;-2.5175,-1.0374,0;-3.3024,-4.3209,0;.8064,1.0907,0;-7.17,-.0394,0;-6.6274,-2.6606,0;-4.2657,-.4652,0;-3.9882,-3.6777,0;-1.6265,-1.4823,0;-9.5266,1.904,0;
Duplicates	CHEMBL101874_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101874_t0.sdf