CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101057 (1126)

Formula C₃₀H₅₃N₅O₇

MW 595.78

InChIKey DJBRZHXMANDAJE-RXYIJHJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 95

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.57

logP 3.4642

PSA 174.01

MR 164.48

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.0602

PM7_Total_Energy_ev -7402.84144

PM7_Electronic_Energy_ev -82054.05689

PM7_Dipole_Debye 1.52869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev 0.533

PM7_COSMO_Area_square_ang 612.69

PM7_COSMO_Volue_cubic_ang 783.66

PM7_Electron_Affinity_ev -0.533

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 1.9393187608717897

OPENEYE_Name (3~{S})-4-(3,3-dimethylbutylamino)-3-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NCCC(C)(C)C)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1

Canonical_SMILES CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC(C)(C)C)CC(=O)O)CC(=O)N1CCCC1)CC

InChI 1/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/f/h31-34,37H

InChI_3D 1S/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/t20-,21-,24+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,21,22,7,8,23,24,9,10,19,20,25,27,26,1,6,28,2,3,4,5,29,30,32,34,35,33,31,36,41,42,37,38,39,40/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(15,16)(37,38)/F:11,12,13,14,15,16,17,18,21,22,7,8,23,24,9,10,19,20,25,27,26,1,6,28,2,3,4,5,29,30,32,34,35,33,31,36,42,41,37,38,39,40/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(15,16)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;;;;s1;s6;s11;s12;;s23;s2s21s22;s3s20;s4s19;s5;s13s14s15s23;s16s17s18s28;s1s9s10;s3s24;s2s28;s4s26;s5s27;d1;d2;d3;d4;d5;d6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;s33;s34;s35;s42;/rC:.4981,3.2926,0;2.5884,8.3939,0;2.9622,3.2964,0;3.0939,4.7966,0;2.226,6.0273,0;5.9622,3.3009,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.451,10.6257,0;4.4563,7.1647,0;4.4688,-1.0315,0;4.8328,.3351,0;3.1023,-.6675,0;.722,8.6231,0;.3581,7.2565,0;2.0886,8.2591,0;1.3634,3.7939,0;4.9622,3.2994,0;2.9523,9.7605,0;3.955,8.0299,0;3.4662,.6991,0;2.9649,1.5643,0;3.4537,8.8952,0;3.9622,3.2979,0;2.2286,4.2952,0;1.7247,6.8926,0;3.9675,-.1662,0;1.2234,7.7578,0;.5008,1.5426,0;2.4635,2.4296,0;2.5899,7.3939,0;3.9607,4.2979,0;1.7273,5.1605,0;-.3687,3.7913,0;1.7216,8.8926,0;2.4609,4.1616,0;3.0924,5.7966,0;3.226,6.0288,0;6.4635,2.4357,0;6.4609,4.1677,0;.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;1.7697,.7476,0;2.8837,10.8764,0;2.0184,10.3751,0;2.2004,11.0583,0;4.0237,6.914,0;4.8889,7.4153,0;4.707,6.732,0;4.0362,-1.2821,0;4.9015,-.7808,0;4.7195,-1.4641,0;5.0834,-.0975,0;4.5821,.7677,0;5.2654,.5858,0;2.8516,-.2349,0;3.3529,-1.1002,0;2.6696,-.9182,0;.2894,8.3724,0;.4714,9.0557,0;1.1547,8.8737,0;.1074,7.6891,0;.6088,6.8239,0;-.0745,7.0058,0;1.838,8.6918,0;2.3393,7.8265,0;2.5212,8.5098,0;1.1127,4.2266,0;1.614,3.3613,0;4.963,2.7994,0;4.9615,3.7994,0;2.5197,9.5098,0;3.385,10.0111,0;3.5224,7.7793,0;4.3876,8.2806,0;3.0336,.4484,0;3.8988,.9497,0;2.5322,1.3137,0;3.3975,1.815,0;3.8863,9.1459,0;3.963,2.7979,0;2.4793,3.8626,0;1.292,6.6419,0;1.9635,2.4288,0;3.0233,7.1445,0;4.3933,4.5486,0;1.2273,5.1597,0;6.9609,4.1685,0;

Duplicates CHEMBL101057

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101057.sdf

Formula	C₃₀H₅₃N₅O₇
MW	595.78
InChIKey	DJBRZHXMANDAJE-RXYIJHJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	95
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.57
logP	3.4642
PSA	174.01
MR	164.48
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.0602
PM7_Total_Energy_ev	-7402.84144
PM7_Electronic_Energy_ev	-82054.05689
PM7_Dipole_Debye	1.52869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	0.533
PM7_COSMO_Area_square_ang	612.69
PM7_COSMO_Volue_cubic_ang	783.66
PM7_Electron_Affinity_ev	-0.533
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	1.9393187608717897
OPENEYE_Name	(3~{S})-4-(3,3-dimethylbutylamino)-3-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NCCC(C)(C)C)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC(C)(C)C)CC(=O)O)CC(=O)N1CCCC1)CC
InChI	1/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/f/h31-34,37H
InChI_3D	1S/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/t20-,21-,24+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,21,22,7,8,23,24,9,10,19,20,25,27,26,1,6,28,2,3,4,5,29,30,32,34,35,33,31,36,41,42,37,38,39,40/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(15,16)(37,38)/F:11,12,13,14,15,16,17,18,21,22,7,8,23,24,9,10,19,20,25,27,26,1,6,28,2,3,4,5,29,30,32,34,35,33,31,36,42,41,37,38,39,40/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12)(15,16)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;;;;s1;s6;s11;s12;;s23;s2s21s22;s3s20;s4s19;s5;s13s14s15s23;s16s17s18s28;s1s9s10;s3s24;s2s28;s4s26;s5s27;d1;d2;d3;d4;d5;d6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;s33;s34;s35;s42;/rC:.4981,3.2926,0;2.5884,8.3939,0;2.9622,3.2964,0;3.0939,4.7966,0;2.226,6.0273,0;5.9622,3.3009,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.451,10.6257,0;4.4563,7.1647,0;4.4688,-1.0315,0;4.8328,.3351,0;3.1023,-.6675,0;.722,8.6231,0;.3581,7.2565,0;2.0886,8.2591,0;1.3634,3.7939,0;4.9622,3.2994,0;2.9523,9.7605,0;3.955,8.0299,0;3.4662,.6991,0;2.9649,1.5643,0;3.4537,8.8952,0;3.9622,3.2979,0;2.2286,4.2952,0;1.7247,6.8926,0;3.9675,-.1662,0;1.2234,7.7578,0;.5008,1.5426,0;2.4635,2.4296,0;2.5899,7.3939,0;3.9607,4.2979,0;1.7273,5.1605,0;-.3687,3.7913,0;1.7216,8.8926,0;2.4609,4.1616,0;3.0924,5.7966,0;3.226,6.0288,0;6.4635,2.4357,0;6.4609,4.1677,0;.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;1.7697,.7476,0;2.8837,10.8764,0;2.0184,10.3751,0;2.2004,11.0583,0;4.0237,6.914,0;4.8889,7.4153,0;4.707,6.732,0;4.0362,-1.2821,0;4.9015,-.7808,0;4.7195,-1.4641,0;5.0834,-.0975,0;4.5821,.7677,0;5.2654,.5858,0;2.8516,-.2349,0;3.3529,-1.1002,0;2.6696,-.9182,0;.2894,8.3724,0;.4714,9.0557,0;1.1547,8.8737,0;.1074,7.6891,0;.6088,6.8239,0;-.0745,7.0058,0;1.838,8.6918,0;2.3393,7.8265,0;2.5212,8.5098,0;1.1127,4.2266,0;1.614,3.3613,0;4.963,2.7994,0;4.9615,3.7994,0;2.5197,9.5098,0;3.385,10.0111,0;3.5224,7.7793,0;4.3876,8.2806,0;3.0336,.4484,0;3.8988,.9497,0;2.5322,1.3137,0;3.3975,1.815,0;3.8863,9.1459,0;3.963,2.7979,0;2.4793,3.8626,0;1.292,6.6419,0;1.9635,2.4288,0;3.0233,7.1445,0;4.3933,4.5486,0;1.2273,5.1597,0;6.9609,4.1685,0;
Duplicates	CHEMBL101057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101057.sdf