CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110373_s0_t0 (11211)

Formula C₄₁H₆₇N₅O₁₀

MW 790.01

InChIKey WKJPELRXTIGDFS-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 124

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 15

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.4

logP 3.7442

PSA 180.01

MR 220.485

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.02378

PM7_Total_Energy_ev -9828.05994

PM7_Electronic_Energy_ev -141560.37899

PM7_Dipole_Debye 8.06254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 638.05

PM7_COSMO_Volue_cubic_ang 1036.71

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.509191677067968

OPENEYE_Name [(3~{S},5~{S})-1-[(2~{S})-2-[[(2~{S},3~{R})-3-acetoxy-2-[[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]butanoyl]-methyl-amino]-3-methyl-butanoyl]-5-[(2~{R})-2-methyl-5-oxo-2~{H}-pyrrole-1-carbonyl]pyrrolidin-3-yl] acetate

SMILES C1=CC(N(C1=O)C(=O)C2CC(CN2C(=O)C(C(C)C)N(C(=O)C(C(C)OC(=O)C)NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C)OC(=O)C)C

Canonical_SMILES CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)C=CC1=O)OC(=O)C)C(C)C)C)[C@H](OC(=O)C)C)CC(C)C)C)C)C

InChI 1/C41H67N5O10/c1-14-15-16-25(6)20-26(7)38(51)43(12)32(19-23(2)3)37(50)42-35(28(9)55-29(10)47)40(53)44(13)36(24(4)5)41(54)45-22-31(56-30(11)48)21-33(45)39(52)46-27(8)17-18-34(46)49/h17-18,23-28,31-33,35-36H,14-16,19-22H2,1-13H3,(H,42,50)/f/h42H

InChI_3D 1S/C41H67N5O10/c1-14-15-16-25(6)20-26(7)38(51)43(12)32(19-23(2)3)37(50)42-35(28(9)55-29(10)47)40(53)44(13)36(24(4)5)41(54)45-22-31(56-30(11)48)21-33(45)39(52)46-27(8)17-18-34(46)49/h17-18,23-28,31-33,35-36H,14-16,19-22H2,1-13H3,(H,42,50)/t25-,26-,27+,28+,31-,32-,33-,35-,36-/m0/s1

AuxInfo 1/1/N:19,21,22,23,24,25,20,18,26,17,16,28,27,29,30,31,2,1,33,32,11,12,38,39,40,35,13,41,10,9,15,36,14,3,37,34,7,6,4,8,5,44,46,45,43,42,54,53,47,51,50,48,52,49,56,55/E:(2,3)(4,5)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;;s2;s4s11;s11s12;s9;s10;s13;;;;;;;;;;;s19;s29;s30;;;s5;s6s20s32;s7s33;s8;s21s22s33;s23s24s34;s25s31s32;s26s37;s3s4s13;s5s12s14;s7s37;s8s27s34;s6s28s36;d3;d4;d5;d6;d7;d8;d9;d10;s9s15;s10s41;s1;s2;s11;s11;s12;s12;s13;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;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s44;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-2.1275,2.7544,0;-8.1792,1.9973,0;-5.8667,2.6171,0;-4.4401,2.1346,0;-.495,7.0666,0;-4.2237,-1.093,0;.2206,3.8499,0;-1.3224,4.3497,0;1.3133,.9518,0;-.3675,3.0413,0;-.3698,4.6589,0;.4996,6.9626,0;-3.3086,-1.4964,0;2.2261,.5435,0;-12.0262,-1.7711,0;-8.986,.1672,0;-8.2083,4.7423,0;-9.5268,4.2306,0;-3.5542,4.4762,0;-4.8726,3.9645,0;-11.3277,2.2924,0;-5.6502,-.6105,0;-2.8552,1.4359,0;-6.5943,1.2986,0;-11.6228,-.8561,0;-11.2194,.059,0;-10.816,.974,0;-9.4976,1.4856,0;-7.6967,3.4239,0;-3.0425,3.1578,0;-8.5826,1.0822,0;-6.7817,3.0205,0;-4.8435,1.2195,0;-8.6117,3.8272,0;-3.9576,3.5611,0;-10.4127,1.889,0;-5.2469,.3045,0;.5008,1.5426,0;-1.3207,3.3451,0;-5.7585,1.6229,0;-3.4459,2.2427,0;-7.1851,2.1054,0;-1.2577,1.2604,0;1.3645,3.0439,0;-2.0194,1.7602,0;-8.7699,2.8041,0;-5.0598,3.2078,0;-5.0308,2.9414,0;-.9022,7.9799,0;-5.0305,-1.6838,0;-1.0824,6.2573,0;-4.3318,-.0989,0;-.2944,-.4041,0;1.2949,-.4049,0;.5918,4.185,0;.5923,3.5155,0;-1.8196,4.2969,0;-1.4265,4.8387,0;1.5638,1.3845,0;-.5693,2.5838,0;.0629,4.9095,0;.5516,7.4599,0;.4476,6.4653,0;.9968,6.9106,0;-3.1069,-1.0389,0;-2.8511,-1.6981,0;-3.5103,-1.9539,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-12.4837,-1.5694,0;-11.5687,-1.9728,0;-12.2279,-2.2286,0;-8.5285,-.0345,0;-9.4435,.3689,0;-9.1877,-.2903,0;-7.7508,4.5406,0;-8.0066,5.1998,0;-8.6659,4.944,0;-9.3251,4.6882,0;-9.7285,3.7731,0;-9.9843,4.4323,0;-3.0967,4.2745,0;-4.0117,4.6779,0;-3.3525,4.9337,0;-5.0743,3.507,0;-4.6709,4.4221,0;-5.3301,4.1662,0;-11.126,2.7499,0;-11.5294,1.8349,0;-11.7852,2.4941,0;-5.1927,-.8122,0;-5.8519,-1.068,0;-6.1078,-.4088,0;-2.4518,1.7312,0;-3.2586,1.1405,0;-2.5598,1.0324,0;-6.1909,1.5939,0;-6.9978,1.0032,0;-6.299,.8951,0;-12.0803,-.6544,0;-11.1653,-1.0577,0;-11.677,.2607,0;-10.7619,-.1427,0;-11.2736,1.1757,0;-10.3585,.7723,0;-9.6993,1.0281,0;-9.2959,1.9431,0;-7.495,3.8814,0;-7.8984,2.9663,0;-2.8408,3.6153,0;-8.1251,.8805,0;-6.58,3.478,0;-4.3859,1.0178,0;-8.8134,3.3697,0;-4.1593,3.1036,0;-10.211,2.3465,0;-5.7044,.5062,0;-6.1619,1.3276,0;

Duplicates CHEMBL110373_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110373_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110373_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110373_s0_t0.sdf

Formula	C₄₁H₆₇N₅O₁₀
MW	790.01
InChIKey	WKJPELRXTIGDFS-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	124
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	15
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.4
logP	3.7442
PSA	180.01
MR	220.485
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.02378
PM7_Total_Energy_ev	-9828.05994
PM7_Electronic_Energy_ev	-141560.37899
PM7_Dipole_Debye	8.06254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	638.05
PM7_COSMO_Volue_cubic_ang	1036.71
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.509191677067968
OPENEYE_Name	[(3~{S},5~{S})-1-[(2~{S})-2-[[(2~{S},3~{R})-3-acetoxy-2-[[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]butanoyl]-methyl-amino]-3-methyl-butanoyl]-5-[(2~{R})-2-methyl-5-oxo-2~{H}-pyrrole-1-carbonyl]pyrrolidin-3-yl] acetate
SMILES	C1=CC(N(C1=O)C(=O)C2CC(CN2C(=O)C(C(C)C)N(C(=O)C(C(C)OC(=O)C)NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C)OC(=O)C)C
Canonical_SMILES	CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)C=CC1=O)OC(=O)C)C(C)C)C)[C@H](OC(=O)C)C)CC(C)C)C)C)C
InChI	1/C41H67N5O10/c1-14-15-16-25(6)20-26(7)38(51)43(12)32(19-23(2)3)37(50)42-35(28(9)55-29(10)47)40(53)44(13)36(24(4)5)41(54)45-22-31(56-30(11)48)21-33(45)39(52)46-27(8)17-18-34(46)49/h17-18,23-28,31-33,35-36H,14-16,19-22H2,1-13H3,(H,42,50)/f/h42H
InChI_3D	1S/C41H67N5O10/c1-14-15-16-25(6)20-26(7)38(51)43(12)32(19-23(2)3)37(50)42-35(28(9)55-29(10)47)40(53)44(13)36(24(4)5)41(54)45-22-31(56-30(11)48)21-33(45)39(52)46-27(8)17-18-34(46)49/h17-18,23-28,31-33,35-36H,14-16,19-22H2,1-13H3,(H,42,50)/t25-,26-,27+,28+,31-,32-,33-,35-,36-/m0/s1
AuxInfo	1/1/N:19,21,22,23,24,25,20,18,26,17,16,28,27,29,30,31,2,1,33,32,11,12,38,39,40,35,13,41,10,9,15,36,14,3,37,34,7,6,4,8,5,44,46,45,43,42,54,53,47,51,50,48,52,49,56,55/E:(2,3)(4,5)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;;s2;s4s11;s11s12;s9;s10;s13;;;;;;;;;;;s19;s29;s30;;;s5;s6s20s32;s7s33;s8;s21s22s33;s23s24s34;s25s31s32;s26s37;s3s4s13;s5s12s14;s7s37;s8s27s34;s6s28s36;d3;d4;d5;d6;d7;d8;d9;d10;s9s15;s10s41;s1;s2;s11;s11;s12;s12;s13;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;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s44;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-2.1275,2.7544,0;-8.1792,1.9973,0;-5.8667,2.6171,0;-4.4401,2.1346,0;-.495,7.0666,0;-4.2237,-1.093,0;.2206,3.8499,0;-1.3224,4.3497,0;1.3133,.9518,0;-.3675,3.0413,0;-.3698,4.6589,0;.4996,6.9626,0;-3.3086,-1.4964,0;2.2261,.5435,0;-12.0262,-1.7711,0;-8.986,.1672,0;-8.2083,4.7423,0;-9.5268,4.2306,0;-3.5542,4.4762,0;-4.8726,3.9645,0;-11.3277,2.2924,0;-5.6502,-.6105,0;-2.8552,1.4359,0;-6.5943,1.2986,0;-11.6228,-.8561,0;-11.2194,.059,0;-10.816,.974,0;-9.4976,1.4856,0;-7.6967,3.4239,0;-3.0425,3.1578,0;-8.5826,1.0822,0;-6.7817,3.0205,0;-4.8435,1.2195,0;-8.6117,3.8272,0;-3.9576,3.5611,0;-10.4127,1.889,0;-5.2469,.3045,0;.5008,1.5426,0;-1.3207,3.3451,0;-5.7585,1.6229,0;-3.4459,2.2427,0;-7.1851,2.1054,0;-1.2577,1.2604,0;1.3645,3.0439,0;-2.0194,1.7602,0;-8.7699,2.8041,0;-5.0598,3.2078,0;-5.0308,2.9414,0;-.9022,7.9799,0;-5.0305,-1.6838,0;-1.0824,6.2573,0;-4.3318,-.0989,0;-.2944,-.4041,0;1.2949,-.4049,0;.5918,4.185,0;.5923,3.5155,0;-1.8196,4.2969,0;-1.4265,4.8387,0;1.5638,1.3845,0;-.5693,2.5838,0;.0629,4.9095,0;.5516,7.4599,0;.4476,6.4653,0;.9968,6.9106,0;-3.1069,-1.0389,0;-2.8511,-1.6981,0;-3.5103,-1.9539,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-12.4837,-1.5694,0;-11.5687,-1.9728,0;-12.2279,-2.2286,0;-8.5285,-.0345,0;-9.4435,.3689,0;-9.1877,-.2903,0;-7.7508,4.5406,0;-8.0066,5.1998,0;-8.6659,4.944,0;-9.3251,4.6882,0;-9.7285,3.7731,0;-9.9843,4.4323,0;-3.0967,4.2745,0;-4.0117,4.6779,0;-3.3525,4.9337,0;-5.0743,3.507,0;-4.6709,4.4221,0;-5.3301,4.1662,0;-11.126,2.7499,0;-11.5294,1.8349,0;-11.7852,2.4941,0;-5.1927,-.8122,0;-5.8519,-1.068,0;-6.1078,-.4088,0;-2.4518,1.7312,0;-3.2586,1.1405,0;-2.5598,1.0324,0;-6.1909,1.5939,0;-6.9978,1.0032,0;-6.299,.8951,0;-12.0803,-.6544,0;-11.1653,-1.0577,0;-11.677,.2607,0;-10.7619,-.1427,0;-11.2736,1.1757,0;-10.3585,.7723,0;-9.6993,1.0281,0;-9.2959,1.9431,0;-7.495,3.8814,0;-7.8984,2.9663,0;-2.8408,3.6153,0;-8.1251,.8805,0;-6.58,3.478,0;-4.3859,1.0178,0;-8.8134,3.3697,0;-4.1593,3.1036,0;-10.211,2.3465,0;-5.7044,.5062,0;-6.1619,1.3276,0;
Duplicates	CHEMBL110373_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110373_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110373_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110373_s0_t0.sdf