CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192631_m1_s0_p0 (2535039)

Formula C₄₂H₆₄N₆O₆

MW 749

InChIKey JGBMTPSLEKKCGM-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 33

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.2

logP 7.5926

PSA 186.9

MR 216.25

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.85996

PM7_Total_Energy_ev -8912.38209

PM7_Electronic_Energy_ev -114180.79298

PM7_Dipole_Debye 7.27413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 744

PM7_COSMO_Volue_cubic_ang 1034.97

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 2.234507186166629

OPENEYE_Name (2~{R})-2-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{S})-5-amino-1-(butylcarbamoyl)pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-amino-~{N}-butyl-hexanamide

SMILES c1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCCCC)CCCCN)CC=C)CC=C)OCC(=O)NC(C(=O)NCCCC)CCCCN

Canonical_SMILES NCCCC[C@H](C(=O)NCCCC)NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@H](C(=O)NCCCC)CCCCN

InChI 1/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/f/h45-48H

InChI_3D 1S/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/t35-,36+/m1/s1

AuxInfo 1/1/N:22,21,13,14,28,27,15,16,32,31,30,29,34,33,23,24,36,35,2,1,4,3,38,37,40,39,6,5,26,25,9,7,10,8,42,41,12,11,18,17,20,19,44,43,46,45,48,47,50,49,52,51,54,53/F:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s21;s22;;;s27;s28;s29;s30;s29;s30;s33;s34;s31;s32;s19s35;s20s36;s37;s38;s19s39;s20s40;s17s41;s18s42;d17;d18;d19;d20;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s44;s44;s45;s46;s47;s48;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;-1.7321,4.0104,0;4.8327,-2.6457,0;-3.9641,3.1444,0;7.8429,.8096,0;-5.4641,-1.1858,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;7.3404,-.055,0;-4.9641,-.3197,0;3.325,-5.2393,0;-5.1962,5.0104,0;6.8378,-.9195,0;-4.4641,.5463,0;2.8225,-6.1039,0;-6.0622,5.5104,0;3.8276,-4.3748,0;-4.3301,4.5104,0;2.3199,-6.9684,0;-6.9282,6.0104,0;6.3352,-1.7841,0;-3.9641,1.4123,0;4.3301,-3.5102,0;-3.4641,4.0104,0;1.8174,-7.8329,0;-7.7942,6.5104,0;5.8327,-2.6486,0;-3.4641,2.2783,0;3.4656,-3.0077,0;-2.5981,3.5104,0;4.336,-1.5102,0;-1.7321,5.0104,0;4.3353,-1.7782,0;-4.9641,3.1444,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;7.4106,1.0608,0;8.2752,.5583,0;8.0942,1.2418,0;-5.0311,-1.4358,0;-5.8971,-.9358,0;-5.7141,-1.6188,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8553,-1.0728,0;2.3527,-1.9374,0;-.616,3.9434,0;-1.116,3.0774,0;7.7726,-.3063,0;6.9081,.1963,0;-5.3971,-.0697,0;-4.5311,-.5697,0;3.7573,-5.4906,0;2.8928,-4.988,0;-5.4462,4.5774,0;-4.9462,5.4434,0;7.2701,-1.1708,0;6.4055,-.6683,0;-4.8971,.7963,0;-4.0311,.2963,0;2.3902,-5.8526,0;3.2548,-6.3551,0;-5.8122,5.9434,0;-6.3122,5.0774,0;4.2599,-4.626,0;3.3953,-4.1235,0;-4.5801,4.0774,0;-4.0801,4.9434,0;1.8877,-6.7171,0;2.7522,-7.2197,0;-6.6782,6.4434,0;-7.1782,5.5774,0;6.7675,-2.0354,0;5.903,-1.5328,0;-4.3971,1.6623,0;-3.5311,1.1623,0;4.7624,-3.7615,0;-3.2141,4.4434,0;1.3174,-7.8315,0;2.0661,-8.2667,0;-7.7942,7.0104,0;-8.2272,6.2604,0;6.0814,-3.0824,0;-2.9641,2.2783,0;3.0318,-3.2564,0;-2.5981,3.0104,0;

Duplicates CHEMBL5192631_m1_s0_p0;CHEMBL5222396_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p0.sdf

Formula	C₄₂H₆₄N₆O₆
MW	749
InChIKey	JGBMTPSLEKKCGM-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	33
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.2
logP	7.5926
PSA	186.9
MR	216.25
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.85996
PM7_Total_Energy_ev	-8912.38209
PM7_Electronic_Energy_ev	-114180.79298
PM7_Dipole_Debye	7.27413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	744
PM7_COSMO_Volue_cubic_ang	1034.97
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	2.234507186166629
OPENEYE_Name	(2~{R})-2-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{S})-5-amino-1-(butylcarbamoyl)pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-amino-~{N}-butyl-hexanamide
SMILES	c1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCCCC)CCCCN)CC=C)CC=C)OCC(=O)NC(C(=O)NCCCC)CCCCN
Canonical_SMILES	NCCCC[C@H](C(=O)NCCCC)NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@H](C(=O)NCCCC)CCCCN
InChI	1/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/f/h45-48H
InChI_3D	1S/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/t35-,36+/m1/s1
AuxInfo	1/1/N:22,21,13,14,28,27,15,16,32,31,30,29,34,33,23,24,36,35,2,1,4,3,38,37,40,39,6,5,26,25,9,7,10,8,42,41,12,11,18,17,20,19,44,43,46,45,48,47,50,49,52,51,54,53/F:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s21;s22;;;s27;s28;s29;s30;s29;s30;s33;s34;s31;s32;s19s35;s20s36;s37;s38;s19s39;s20s40;s17s41;s18s42;d17;d18;d19;d20;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s44;s44;s45;s46;s47;s48;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;-1.7321,4.0104,0;4.8327,-2.6457,0;-3.9641,3.1444,0;7.8429,.8096,0;-5.4641,-1.1858,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;7.3404,-.055,0;-4.9641,-.3197,0;3.325,-5.2393,0;-5.1962,5.0104,0;6.8378,-.9195,0;-4.4641,.5463,0;2.8225,-6.1039,0;-6.0622,5.5104,0;3.8276,-4.3748,0;-4.3301,4.5104,0;2.3199,-6.9684,0;-6.9282,6.0104,0;6.3352,-1.7841,0;-3.9641,1.4123,0;4.3301,-3.5102,0;-3.4641,4.0104,0;1.8174,-7.8329,0;-7.7942,6.5104,0;5.8327,-2.6486,0;-3.4641,2.2783,0;3.4656,-3.0077,0;-2.5981,3.5104,0;4.336,-1.5102,0;-1.7321,5.0104,0;4.3353,-1.7782,0;-4.9641,3.1444,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;7.4106,1.0608,0;8.2752,.5583,0;8.0942,1.2418,0;-5.0311,-1.4358,0;-5.8971,-.9358,0;-5.7141,-1.6188,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8553,-1.0728,0;2.3527,-1.9374,0;-.616,3.9434,0;-1.116,3.0774,0;7.7726,-.3063,0;6.9081,.1963,0;-5.3971,-.0697,0;-4.5311,-.5697,0;3.7573,-5.4906,0;2.8928,-4.988,0;-5.4462,4.5774,0;-4.9462,5.4434,0;7.2701,-1.1708,0;6.4055,-.6683,0;-4.8971,.7963,0;-4.0311,.2963,0;2.3902,-5.8526,0;3.2548,-6.3551,0;-5.8122,5.9434,0;-6.3122,5.0774,0;4.2599,-4.626,0;3.3953,-4.1235,0;-4.5801,4.0774,0;-4.0801,4.9434,0;1.8877,-6.7171,0;2.7522,-7.2197,0;-6.6782,6.4434,0;-7.1782,5.5774,0;6.7675,-2.0354,0;5.903,-1.5328,0;-4.3971,1.6623,0;-3.5311,1.1623,0;4.7624,-3.7615,0;-3.2141,4.4434,0;1.3174,-7.8315,0;2.0661,-8.2667,0;-7.7942,7.0104,0;-8.2272,6.2604,0;6.0814,-3.0824,0;-2.9641,2.2783,0;3.0318,-3.2564,0;-2.5981,3.0104,0;
Duplicates	CHEMBL5192631_m1_s0_p0;CHEMBL5222396_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p0.sdf