CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100605_p0 (634)

Formula C₄₃H₇₅N₅O₇

MW 774.09

InChIKey MMQPVIUXDOTDEL-DEXRDLGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 132

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.27

logP 5.8142

PSA 161.49

MR 223.381

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.28425

PM7_Total_Energy_ev -9294.76361

PM7_Electronic_Energy_ev -125600.59311

PM7_Dipole_Debye 4.51312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 733.29

PM7_COSMO_Volue_cubic_ang 1060.04

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 2.0916797153987665

OPENEYE_Name (2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-~{N}-[2-(2-hydroxyethylamino)-2-methyl-propyl]-2-isopropyl-hexanamide

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCC(C)(C)NCCO)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC(NCCO)(C)C)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C43H75N5O7/c1-7-8-19-36(46-38(27-33-17-13-10-14-18-33)42(53)48-23-20-34(21-24-48)55-30-54-6)41(52)47-37(26-32-15-11-9-12-16-32)39(50)28-35(31(2)3)40(51)44-29-43(4,5)45-22-25-49/h10,13-14,17-18,31-32,34-39,45-46,49-50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,44,51)(H,47,52)/f/h44,47H

InChI_3D 1S/C43H75N5O7/c1-7-8-19-36(46-38(27-33-17-13-10-14-18-33)42(53)48-23-20-34(21-24-48)55-30-54-6)41(52)47-37(26-32-15-11-9-12-16-32)39(50)28-35(31(2)3)40(51)44-29-43(4,5)45-22-25-49/h10,13-14,17-18,31-32,34-39,45-46,49-50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,44,51)(H,47,52)/t35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,29,30,10,1,11,12,2,3,13,14,4,5,31,15,16,33,17,18,35,28,27,32,34,36,40,19,6,20,38,39,41,37,42,8,9,7,43,45,47,48,46,44,52,53,50,51,49,55,54/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;;;s6;s19;s21;s29;s30;;;;s33;;s7s27;s8s32;s9s31;s22s23s38;s28;s32s41;s24s25s34;s7s17s18;s8s34;s9s41;s33s43;s37s39;d7;d8;d9;s35;s42;s20s36;s26s36;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s52;s53;/rC:1.1392,7.7335,0;.1391,7.7364,0;1.6417,6.8689,0;-.3635,6.8659,0;1.1391,5.9984,0;.134,5.9925,0;0,3.7604,0;-5.866,7.2604,0;-3.366,3.3944,0;-6.1613,-.0271,0;-6.5042,.9123,0;-5.1773,-.2056,0;-5.8566,1.681,0;-4.5297,.5632,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.866,1.5104,0;;-2.366,-.6056,0;-3.866,8.2604,0;-2.866,7.2604,0;-8.366,7.1264,0;-9.366,8.1264,0;2.5682,-3.0667,0;-.366,5.1264,0;-4.866,3.2604,0;-2.366,.3944,0;-2.366,1.3944,0;-2.366,2.3944,0;-4.866,6.2604,0;-7.5,9.6264,0;-7.366,8.1264,0;-6.634,10.1264,0;1.2841,-1.5333,0;-.866,4.2604,0;-4.866,7.2604,0;-2.366,3.3944,0;-3.866,7.2604,0;-4.866,4.2604,0;-4.866,5.2604,0;-8.366,8.1264,0;0,2.0104,0;-6.366,8.1264,0;-3.866,4.2604,0;-8.366,9.1264,0;-1.366,3.3944,0;.866,4.2604,0;-6.366,6.3944,0;-3.866,2.5283,0;-5.7679,10.6264,0;-5.866,5.2604,0;.642,-.7667,0;1.9261,-2.3,0;1.3892,8.1665,0;-.1102,8.1698,0;2.1417,6.8696,0;-.8635,6.8674,0;1.3904,5.5661,0;-6.1628,-.5271,0;-6.6538,-.1134,0;-6.9372,.6623,0;-6.8252,1.2956,0;-4.7451,-.4568,0;-5.3502,-.6747,0;-6.2896,1.931,0;-5.6865,2.1512,0;-4.0952,.8106,0;-4.2098,.1789,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.3733,1.5953,0;-.321,-.3833,0;-1.866,-.6056,0;-2.366,-1.1056,0;-2.866,-.6056,0;-4.366,8.2604,0;-3.366,8.2604,0;-3.866,8.7604,0;-2.866,7.7604,0;-2.866,6.7604,0;-2.366,7.2604,0;-8.866,7.1264,0;-7.866,7.1264,0;-8.366,6.6264,0;-9.366,8.6264,0;-9.366,7.6264,0;-9.866,8.1264,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.799,5.3764,0;.067,4.8764,0;-4.366,3.2604,0;-5.366,3.2604,0;-2.866,.3944,0;-1.866,.3944,0;-1.866,1.3944,0;-2.866,1.3944,0;-1.866,2.3944,0;-2.866,2.3944,0;-5.366,6.2604,0;-4.366,6.2604,0;-7.25,9.1934,0;-7.75,10.0594,0;-7.366,7.6264,0;-7.366,8.6264,0;-6.884,10.5594,0;-6.384,9.6934,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,4.5104,0;-4.866,7.7604,0;-2.366,3.8944,0;-3.866,6.7604,0;-5.366,4.2604,0;-4.366,5.2604,0;-6.116,8.5594,0;-3.616,4.6934,0;-8.799,9.3764,0;-1.116,2.9614,0;-5.7679,11.1264,0;-6.116,4.8274,0;

Duplicates CHEMBL100605_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p0.sdf

Formula	C₄₃H₇₅N₅O₇
MW	774.09
InChIKey	MMQPVIUXDOTDEL-DEXRDLGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	132
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.27
logP	5.8142
PSA	161.49
MR	223.381
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.28425
PM7_Total_Energy_ev	-9294.76361
PM7_Electronic_Energy_ev	-125600.59311
PM7_Dipole_Debye	4.51312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	733.29
PM7_COSMO_Volue_cubic_ang	1060.04
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	2.0916797153987665
OPENEYE_Name	(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-~{N}-[2-(2-hydroxyethylamino)-2-methyl-propyl]-2-isopropyl-hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCC(C)(C)NCCO)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC(NCCO)(C)C)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C43H75N5O7/c1-7-8-19-36(46-38(27-33-17-13-10-14-18-33)42(53)48-23-20-34(21-24-48)55-30-54-6)41(52)47-37(26-32-15-11-9-12-16-32)39(50)28-35(31(2)3)40(51)44-29-43(4,5)45-22-25-49/h10,13-14,17-18,31-32,34-39,45-46,49-50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,44,51)(H,47,52)/f/h44,47H
InChI_3D	1S/C43H75N5O7/c1-7-8-19-36(46-38(27-33-17-13-10-14-18-33)42(53)48-23-20-34(21-24-48)55-30-54-6)41(52)47-37(26-32-15-11-9-12-16-32)39(50)28-35(31(2)3)40(51)44-29-43(4,5)45-22-25-49/h10,13-14,17-18,31-32,34-39,45-46,49-50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,44,51)(H,47,52)/t35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,29,30,10,1,11,12,2,3,13,14,4,5,31,15,16,33,17,18,35,28,27,32,34,36,40,19,6,20,38,39,41,37,42,8,9,7,43,45,47,48,46,44,52,53,50,51,49,55,54/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;;;s6;s19;s21;s29;s30;;;;s33;;s7s27;s8s32;s9s31;s22s23s38;s28;s32s41;s24s25s34;s7s17s18;s8s34;s9s41;s33s43;s37s39;d7;d8;d9;s35;s42;s20s36;s26s36;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;s52;s53;/rC:1.1392,7.7335,0;.1391,7.7364,0;1.6417,6.8689,0;-.3635,6.8659,0;1.1391,5.9984,0;.134,5.9925,0;0,3.7604,0;-5.866,7.2604,0;-3.366,3.3944,0;-6.1613,-.0271,0;-6.5042,.9123,0;-5.1773,-.2056,0;-5.8566,1.681,0;-4.5297,.5632,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.866,1.5104,0;;-2.366,-.6056,0;-3.866,8.2604,0;-2.866,7.2604,0;-8.366,7.1264,0;-9.366,8.1264,0;2.5682,-3.0667,0;-.366,5.1264,0;-4.866,3.2604,0;-2.366,.3944,0;-2.366,1.3944,0;-2.366,2.3944,0;-4.866,6.2604,0;-7.5,9.6264,0;-7.366,8.1264,0;-6.634,10.1264,0;1.2841,-1.5333,0;-.866,4.2604,0;-4.866,7.2604,0;-2.366,3.3944,0;-3.866,7.2604,0;-4.866,4.2604,0;-4.866,5.2604,0;-8.366,8.1264,0;0,2.0104,0;-6.366,8.1264,0;-3.866,4.2604,0;-8.366,9.1264,0;-1.366,3.3944,0;.866,4.2604,0;-6.366,6.3944,0;-3.866,2.5283,0;-5.7679,10.6264,0;-5.866,5.2604,0;.642,-.7667,0;1.9261,-2.3,0;1.3892,8.1665,0;-.1102,8.1698,0;2.1417,6.8696,0;-.8635,6.8674,0;1.3904,5.5661,0;-6.1628,-.5271,0;-6.6538,-.1134,0;-6.9372,.6623,0;-6.8252,1.2956,0;-4.7451,-.4568,0;-5.3502,-.6747,0;-6.2896,1.931,0;-5.6865,2.1512,0;-4.0952,.8106,0;-4.2098,.1789,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.3733,1.5953,0;-.321,-.3833,0;-1.866,-.6056,0;-2.366,-1.1056,0;-2.866,-.6056,0;-4.366,8.2604,0;-3.366,8.2604,0;-3.866,8.7604,0;-2.866,7.7604,0;-2.866,6.7604,0;-2.366,7.2604,0;-8.866,7.1264,0;-7.866,7.1264,0;-8.366,6.6264,0;-9.366,8.6264,0;-9.366,7.6264,0;-9.866,8.1264,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.799,5.3764,0;.067,4.8764,0;-4.366,3.2604,0;-5.366,3.2604,0;-2.866,.3944,0;-1.866,.3944,0;-1.866,1.3944,0;-2.866,1.3944,0;-1.866,2.3944,0;-2.866,2.3944,0;-5.366,6.2604,0;-4.366,6.2604,0;-7.25,9.1934,0;-7.75,10.0594,0;-7.366,7.6264,0;-7.366,8.6264,0;-6.884,10.5594,0;-6.384,9.6934,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,4.5104,0;-4.866,7.7604,0;-2.366,3.8944,0;-3.866,6.7604,0;-5.366,4.2604,0;-4.366,5.2604,0;-6.116,8.5594,0;-3.616,4.6934,0;-8.799,9.3764,0;-1.116,2.9614,0;-5.7679,11.1264,0;-6.116,4.8274,0;
Duplicates	CHEMBL100605_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100605_p0.sdf