CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197573_p0 (2540452)

Formula C₄₁H₆₉N₅O₈

MW 760.02

InChIKey DTWRSPADFASYMB-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 124

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.08

logP 4.2539

PSA 146.82

MR 215.193

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.54587

PM7_Total_Energy_ev -9262.2781

PM7_Electronic_Energy_ev -130250.61107

PM7_Dipole_Debye 7.55444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev 0.345

PM7_COSMO_Area_square_ang 658.81

PM7_COSMO_Volue_cubic_ang 1024.73

PM7_Electron_Affinity_ev -0.345

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 1.9681860939028366

OPENEYE_Name methyl (2~{S})-2-[[(2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoate

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)N(C)C)C)OC)OC

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(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)/f/h42-43H

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)/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:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.2542,-4.4443,0;6.4458,-5.0331,0;7.1543,-3.4493,0;5.5282,-4.6226,0;6.2367,-3.0389,0;5.419,-3.6235,0;.4981,3.2926,0;3.4153,-1.0839,0;1.6272,6.5264,0;-.6036,5.6569,0;2.6805,-2.3985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;4.7364,-.5794,0;2.8621,4.6622,0;4.2275,5.0304,0;-.473,7.8892,0;.8925,8.2573,0;-3.4677,4.4205,0;-2.1049,6.5207,0;2.4913,7.7598,0;3.9926,6.896,0;1.9733,-3.9796,0;3.7274,2.0629,0;-2.2328,2.5564,0;4.5062,-3.2151,0;-.3687,3.7913,0;-3.8358,5.786,0;3.8236,-.1711,0;2.4939,6.0277,0;-.1049,6.5237,0;3.5933,-2.8068,0;2.9108,.2372,0;3.3607,5.529,0;.3938,7.3905,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;.7619,6.0251,0;4.0017,-1.894,0;-1.6036,5.6554,0;2.9926,6.8945,0;1.3634,3.7939,0;2.4206,-1.1867,0;1.6256,7.5264,0;-.1022,4.7917,0;2.5777,-1.4038,0;1.8705,-2.9849,0;3.3191,1.1501,0;-1.7341,3.4232,0;7.7106,-4.6485,0;6.4979,-5.5304,0;7.5597,-3.1567,0;5.1241,-4.917,0;6.1867,-2.5414,0;.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;3.2955,4.4129,0;2.4287,4.9116,0;2.6127,4.2288,0;3.9782,4.597,0;4.4769,5.4637,0;4.6609,4.781,0;-.7223,7.4558,0;-.2237,8.3226,0;-.9064,8.1385,0;.4591,8.5066,0;1.3259,8.008,0;1.1418,8.6907,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-1.6723,6.7713,0;-2.5375,6.27,0;-2.3555,6.9533,0;2.0587,7.5091,0;2.9239,8.0104,0;2.2406,8.1924,0;3.9919,7.396,0;3.9934,6.396,0;4.4926,6.8968,0;1.4759,-4.031,0;2.4706,-3.9282,0;2.0247,-4.4769,0;4.1838,1.8587,0;3.271,2.2671,0;3.9316,2.5193,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;4.302,-3.6715,0;4.7103,-2.7587,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;4.0278,.2853,0;2.2446,5.5943,0;-.5383,6.7731,0;3.3892,-3.2632,0;2.7066,-.2192,0;3.6101,5.9624,0;.8272,7.1412,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;.7627,5.5251,0;4.499,-1.8426,0;

Duplicates CHEMBL5197573_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p0.sdf

Formula	C₄₁H₆₉N₅O₈
MW	760.02
InChIKey	DTWRSPADFASYMB-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	124
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.08
logP	4.2539
PSA	146.82
MR	215.193
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.54587
PM7_Total_Energy_ev	-9262.2781
PM7_Electronic_Energy_ev	-130250.61107
PM7_Dipole_Debye	7.55444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	0.345
PM7_COSMO_Area_square_ang	658.81
PM7_COSMO_Volue_cubic_ang	1024.73
PM7_Electron_Affinity_ev	-0.345
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	1.9681860939028366
OPENEYE_Name	methyl (2~{S})-2-[[(2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoate
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)N(C)C)C)OC)OC
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(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)/f/h42-43H
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)/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:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.2542,-4.4443,0;6.4458,-5.0331,0;7.1543,-3.4493,0;5.5282,-4.6226,0;6.2367,-3.0389,0;5.419,-3.6235,0;.4981,3.2926,0;3.4153,-1.0839,0;1.6272,6.5264,0;-.6036,5.6569,0;2.6805,-2.3985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;4.7364,-.5794,0;2.8621,4.6622,0;4.2275,5.0304,0;-.473,7.8892,0;.8925,8.2573,0;-3.4677,4.4205,0;-2.1049,6.5207,0;2.4913,7.7598,0;3.9926,6.896,0;1.9733,-3.9796,0;3.7274,2.0629,0;-2.2328,2.5564,0;4.5062,-3.2151,0;-.3687,3.7913,0;-3.8358,5.786,0;3.8236,-.1711,0;2.4939,6.0277,0;-.1049,6.5237,0;3.5933,-2.8068,0;2.9108,.2372,0;3.3607,5.529,0;.3938,7.3905,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;.7619,6.0251,0;4.0017,-1.894,0;-1.6036,5.6554,0;2.9926,6.8945,0;1.3634,3.7939,0;2.4206,-1.1867,0;1.6256,7.5264,0;-.1022,4.7917,0;2.5777,-1.4038,0;1.8705,-2.9849,0;3.3191,1.1501,0;-1.7341,3.4232,0;7.7106,-4.6485,0;6.4979,-5.5304,0;7.5597,-3.1567,0;5.1241,-4.917,0;6.1867,-2.5414,0;.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;3.2955,4.4129,0;2.4287,4.9116,0;2.6127,4.2288,0;3.9782,4.597,0;4.4769,5.4637,0;4.6609,4.781,0;-.7223,7.4558,0;-.2237,8.3226,0;-.9064,8.1385,0;.4591,8.5066,0;1.3259,8.008,0;1.1418,8.6907,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-1.6723,6.7713,0;-2.5375,6.27,0;-2.3555,6.9533,0;2.0587,7.5091,0;2.9239,8.0104,0;2.2406,8.1924,0;3.9919,7.396,0;3.9934,6.396,0;4.4926,6.8968,0;1.4759,-4.031,0;2.4706,-3.9282,0;2.0247,-4.4769,0;4.1838,1.8587,0;3.271,2.2671,0;3.9316,2.5193,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;4.302,-3.6715,0;4.7103,-2.7587,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;4.0278,.2853,0;2.2446,5.5943,0;-.5383,6.7731,0;3.3892,-3.2632,0;2.7066,-.2192,0;3.6101,5.9624,0;.8272,7.1412,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;.7627,5.5251,0;4.499,-1.8426,0;
Duplicates	CHEMBL5197573_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197573_p0.sdf