CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192714_p0 (2535133)

Formula C₄₀H₆₅N₅O₈

MW 743.98

InChIKey HUFWXEGHQCIFNU-ARAHAYNNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 53

Number_Rings 3

Number_Bonds 120

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.87

logP 4.2126

PSA 166.61

MR 208.665

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.88887

PM7_Total_Energy_ev -9084.76626

PM7_Electronic_Energy_ev -124857.92545

PM7_Dipole_Debye 8.28807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 631.49

PM7_COSMO_Volue_cubic_ang 989.75

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.1935176882947505

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(1~{S},3~{S},5~{S})-2-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(C)C(C2CC3CC3N2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)NC)C)OC)OC

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C

InChI 1/C40H65N5O8/c1-12-24(6)35(44(9)39(49)34(23(4)5)43-38(48)33(41-8)22(2)3)31(52-10)21-32(46)45-29-19-27(29)20-30(45)36(53-11)25(7)37(47)42-28(40(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-31,33-36,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/f/h42-43,50H

InChI_3D 1S/C40H65N5O8/c1-12-24(6)35(44(9)39(49)34(23(4)5)43-38(48)33(41-8)22(2)3)31(52-10)21-32(46)45-29-19-27(29)20-30(45)36(53-11)25(7)37(47)42-28(40(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-31,33-36,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/t24-,25+,27-,28-,29-,30-,31+,33-,34-,35-,36+/m0/s1

AuxInfo 1/1/N:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,5,28,12,13,29,36,37,38,31,6,14,34,15,16,40,7,32,33,39,35,8,9,10,11,44,43,42,45,41,46,47,48,49,50,51,53,52/E:(2,3)(4,5)(14,15)(16,17)(50,51)/F:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,5,28,12,13,29,36,37,38,31,6,14,34,15,16,40,7,32,33,39,35,8,9,10,11,44,43,42,45,41,46,47,48,49,51,50,53,52/E:(2,3)(4,5)(14,15)(16,17)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12s13;s12s14;s13;;;;;;;;;;;;s6;s7;s17;s8s18;s9;s10;s11s28;s16s31;s19s20s32;s21s22s33;s23s30;s38;s29s39;s7s15s16;s9s33;s8s34;s24s32;s10s25s39;d7;d8;d9;d10;d11;s11;s26s35;s27s40;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;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;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s51;/rC:-5.5745,-5.0005,0;-5.2682,-4.0486,0;-4.9075,-5.7456,0;-4.285,-3.8395,0;-3.9242,-5.5366,0;-3.608,-4.5825,0;.2789,-1.7601,0;-.8171,-2.0814,0;6.371,-3.4952,0;3.9806,-3.6292,0;-2.3122,-2.2623,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;;4.2939,-6.2187,0;-2.1554,-.5952,0;8.4525,-4.3122,0;8.5264,-2.9,0;4.7977,-1.5478,0;6.21,-1.6217,0;2.2125,-5.4017,0;6.5051,-5.8856,0;2.8216,-2.3421,0;-2.0814,.8171,0;.131,-4.5846,0;-1.8963,-4.2186,0;.9481,-2.5032,0;3.6248,-5.4756,0;-1.4862,-1.3383,0;7.0402,-4.2383,0;4.7237,-2.96,0;-2.1042,-3.2404,0;-.7431,-.6692,0;7.7833,-3.5691,0;5.4668,-2.2909,0;2.9556,-4.7325,0;2.2864,-3.9894,0;1.6173,-3.2463,0;.5879,-.809,0;5.3929,-3.7031,0;-1.1261,-3.0325,0;6.2971,-4.9075,0;3.0295,-3.3202,0;-.6992,-1.968,0;.1611,-1.8735,0;6.68,-2.5441,0;4.1886,-4.6073,0;-1.569,-1.5931,0;-3.2632,-1.9533,0;-1.4123,.074,0;.8742,-3.9155,0;-6.0635,-5.1045,0;-5.6034,-3.6775,0;-5.0626,-6.2209,0;-4.1319,-3.3635,0;-3.5907,-5.9091,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.7422,-.9568,0;-.3716,.3346,0;4.6655,-5.8841,0;3.9224,-6.5533,0;4.6285,-6.5903,0;-2.527,-.9298,0;-2.49,-.2236,0;-1.7838,-.2606,0;8.0809,-4.6468,0;8.824,-3.9776,0;8.7871,-4.6838,0;8.861,-3.2715,0;8.1918,-2.5284,0;8.898,-2.5654,0;5.1692,-1.2132,0;4.4261,-1.8823,0;4.4631,-1.1762,0;5.8754,-1.2501,0;6.5445,-1.9933,0;6.5815,-1.2871,0;2.5471,-5.7732,0;1.8779,-5.0301,0;1.8409,-5.7363,0;6.9941,-5.7816,0;6.016,-5.9896,0;6.609,-6.3747,0;3.3107,-2.2381,0;2.3325,-2.4461,0;2.7176,-1.853,0;-1.7099,1.1517,0;-2.453,.4825,0;-2.416,1.1886,0;-.2035,-4.2131,0;.4656,-4.9562,0;-.2405,-4.9192,0;-1.4072,-4.1146,0;-1.7923,-4.7077,0;1.3197,-2.1686,0;.5765,-2.8378,0;3.2532,-5.8102,0;3.9963,-5.141,0;-1.8578,-1.6729,0;7.3748,-4.6098,0;4.3891,-2.5885,0;-2.5933,-3.3444,0;-.4085,-1.0407,0;7.4487,-3.1976,0;5.8014,-2.6624,0;3.3272,-4.3979,0;1.9149,-4.324,0;1.9888,-2.9117,0;5.2384,-4.1787,0;-.7915,-3.4041,0;5.8216,-4.753,0;-3.3672,-1.4643,0;

Duplicates CHEMBL5192714_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192714_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192714_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192714_p0.sdf

Formula	C₄₀H₆₅N₅O₈
MW	743.98
InChIKey	HUFWXEGHQCIFNU-ARAHAYNNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	53
Number_Rings	3
Number_Bonds	120
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.87
logP	4.2126
PSA	166.61
MR	208.665
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.88887
PM7_Total_Energy_ev	-9084.76626
PM7_Electronic_Energy_ev	-124857.92545
PM7_Dipole_Debye	8.28807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	631.49
PM7_COSMO_Volue_cubic_ang	989.75
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.1935176882947505
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(1~{S},3~{S},5~{S})-2-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(C)C(C2CC3CC3N2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)NC)C)OC)OC
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C
InChI	1/C40H65N5O8/c1-12-24(6)35(44(9)39(49)34(23(4)5)43-38(48)33(41-8)22(2)3)31(52-10)21-32(46)45-29-19-27(29)20-30(45)36(53-11)25(7)37(47)42-28(40(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-31,33-36,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/f/h42-43,50H
InChI_3D	1S/C40H65N5O8/c1-12-24(6)35(44(9)39(49)34(23(4)5)43-38(48)33(41-8)22(2)3)31(52-10)21-32(46)45-29-19-27(29)20-30(45)36(53-11)25(7)37(47)42-28(40(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-31,33-36,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/t24-,25+,27-,28-,29-,30-,31+,33-,34-,35-,36+/m0/s1
AuxInfo	1/1/N:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,5,28,12,13,29,36,37,38,31,6,14,34,15,16,40,7,32,33,39,35,8,9,10,11,44,43,42,45,41,46,47,48,49,50,51,53,52/E:(2,3)(4,5)(14,15)(16,17)(50,51)/F:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,5,28,12,13,29,36,37,38,31,6,14,34,15,16,40,7,32,33,39,35,8,9,10,11,44,43,42,45,41,46,47,48,49,51,50,53,52/E:(2,3)(4,5)(14,15)(16,17)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12s13;s12s14;s13;;;;;;;;;;;;s6;s7;s17;s8s18;s9;s10;s11s28;s16s31;s19s20s32;s21s22s33;s23s30;s38;s29s39;s7s15s16;s9s33;s8s34;s24s32;s10s25s39;d7;d8;d9;d10;d11;s11;s26s35;s27s40;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;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;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s51;/rC:-5.5745,-5.0005,0;-5.2682,-4.0486,0;-4.9075,-5.7456,0;-4.285,-3.8395,0;-3.9242,-5.5366,0;-3.608,-4.5825,0;.2789,-1.7601,0;-.8171,-2.0814,0;6.371,-3.4952,0;3.9806,-3.6292,0;-2.3122,-2.2623,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;;4.2939,-6.2187,0;-2.1554,-.5952,0;8.4525,-4.3122,0;8.5264,-2.9,0;4.7977,-1.5478,0;6.21,-1.6217,0;2.2125,-5.4017,0;6.5051,-5.8856,0;2.8216,-2.3421,0;-2.0814,.8171,0;.131,-4.5846,0;-1.8963,-4.2186,0;.9481,-2.5032,0;3.6248,-5.4756,0;-1.4862,-1.3383,0;7.0402,-4.2383,0;4.7237,-2.96,0;-2.1042,-3.2404,0;-.7431,-.6692,0;7.7833,-3.5691,0;5.4668,-2.2909,0;2.9556,-4.7325,0;2.2864,-3.9894,0;1.6173,-3.2463,0;.5879,-.809,0;5.3929,-3.7031,0;-1.1261,-3.0325,0;6.2971,-4.9075,0;3.0295,-3.3202,0;-.6992,-1.968,0;.1611,-1.8735,0;6.68,-2.5441,0;4.1886,-4.6073,0;-1.569,-1.5931,0;-3.2632,-1.9533,0;-1.4123,.074,0;.8742,-3.9155,0;-6.0635,-5.1045,0;-5.6034,-3.6775,0;-5.0626,-6.2209,0;-4.1319,-3.3635,0;-3.5907,-5.9091,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.7422,-.9568,0;-.3716,.3346,0;4.6655,-5.8841,0;3.9224,-6.5533,0;4.6285,-6.5903,0;-2.527,-.9298,0;-2.49,-.2236,0;-1.7838,-.2606,0;8.0809,-4.6468,0;8.824,-3.9776,0;8.7871,-4.6838,0;8.861,-3.2715,0;8.1918,-2.5284,0;8.898,-2.5654,0;5.1692,-1.2132,0;4.4261,-1.8823,0;4.4631,-1.1762,0;5.8754,-1.2501,0;6.5445,-1.9933,0;6.5815,-1.2871,0;2.5471,-5.7732,0;1.8779,-5.0301,0;1.8409,-5.7363,0;6.9941,-5.7816,0;6.016,-5.9896,0;6.609,-6.3747,0;3.3107,-2.2381,0;2.3325,-2.4461,0;2.7176,-1.853,0;-1.7099,1.1517,0;-2.453,.4825,0;-2.416,1.1886,0;-.2035,-4.2131,0;.4656,-4.9562,0;-.2405,-4.9192,0;-1.4072,-4.1146,0;-1.7923,-4.7077,0;1.3197,-2.1686,0;.5765,-2.8378,0;3.2532,-5.8102,0;3.9963,-5.141,0;-1.8578,-1.6729,0;7.3748,-4.6098,0;4.3891,-2.5885,0;-2.5933,-3.3444,0;-.4085,-1.0407,0;7.4487,-3.1976,0;5.8014,-2.6624,0;3.3272,-4.3979,0;1.9149,-4.324,0;1.9888,-2.9117,0;5.2384,-4.1787,0;-.7915,-3.4041,0;5.8216,-4.753,0;-3.3672,-1.4643,0;
Duplicates	CHEMBL5192714_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192714_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192714_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192714_p0.sdf