CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100538 (554)

Formula C₃₅H₄₄N₆O₉

MW 692.77

InChIKey WMQZPAITDIHGTD-QSFLPYLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 96

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.03

logP 3.1225

PSA 241.09

MR 182.444

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.37947

PM7_Total_Energy_ev -8670.81564

PM7_Electronic_Energy_ev -101651.59874

PM7_Dipole_Debye 7.13277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 618.88

PM7_COSMO_Volue_cubic_ang 837.66

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.5500270562770564

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(3-carboxypropanoylamino)-3-(1~{H}-indol-3-yl)propanoyl]-methyl-amino]hexanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCC)N(C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CCC(=O)O)C

Canonical_SMILES CCCC[C@H](N(C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCC(=O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O

InChI 1/C35H44N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,20,25-28,37H,3-4,14-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/f/h38-40,43,45H,36H2

InChI_3D 1S/C35H44N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,20,25-28,37H,3-4,14-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/t25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:22,23,29,30,1,3,4,2,5,7,8,6,9,31,26,27,24,25,28,10,12,13,11,14,32,33,35,34,15,20,21,16,17,18,19,37,36,38,39,40,41,42,47,49,48,50,43,44,45,46/E:(6,7)(10,11)(43,44)(45,46)/F:22,23,29,30,1,3,4,2,5,7,8,6,9,31,26,27,24,25,28,10,12,13,11,14,32,33,35,34,15,20,21,16,17,18,19,37,36,38,39,40,41,42,49,47,50,48,43,44,45,46/E:(6,7)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;;;s12;s13;s15;s20s26;s21;s22;s29;s30;s16s24;s17s28;s18s31;s19s25;s10s14;s16;s15s35;s17s32;s18s33;s19s23s34;d15;d16;d17;d18;d19;d20;d21;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s49;s50;/rC:2.6385,-10.3192,0;;3.3797,-10.9905,0;2.8436,-9.3404,0;0,1.0058,0;.868,-.4978,0;4.3357,-10.68,0;3.7996,-9.0299,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.5505,-9.698,0;2.6938,-.3125,0;1.736,1.0058,0;1.6176,-1.8544,0;6.7616,-10.0312,0;6.8129,-7.3859,0;5.2168,-5.2758,0;3.6207,-3.1657,0;-1.2357,-2.7814,0;8.406,-5.8169,0;1.1035,-5.5606,0;5.268,-2.6306,0;5.5016,-9.3891,0;3.0028,-1.2636,0;.6665,-2.1634,0;-.2846,-2.4724,0;7.455,-6.1259,0;2.0546,-5.2517,0;3.0057,-4.9427,0;3.9567,-4.6337,0;6.4527,-9.0801,0;6.5039,-6.4349,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.7398,-10.2391,0;2.3607,-2.5236,0;6.1437,-8.129,0;6.1949,-5.4838,0;4.5988,-3.3737,0;1.8255,-.8763,0;6.0925,-10.7743,0;7.791,-7.5939,0;4.5476,-6.0189,0;2.9515,-3.9088,0;-1.4436,-3.7595,0;8.614,-4.8388,0;-1.9788,-2.1122,0;9.1491,-6.4861,0;2.163,-10.4737,0;-.4327,-.2506,0;3.275,-11.4795,0;2.4716,-9.0064,0;-.4337,1.2545,0;.8677,-.9978,0;4.7063,-11.0156,0;3.9022,-8.5405,0;.868,2.0138,0;3.7858,.5023,0;1.258,-6.0362,0;.949,-5.0851,0;.628,-5.7151,0;5.6396,-2.9651,0;4.8965,-2.296,0;5.6026,-2.259,0;5.6561,-9.8646,0;5.3471,-8.9135,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.821,-2.639,0;.512,-1.6879,0;-.4391,-1.9969,0;-.1301,-2.9479,0;7.3005,-5.6503,0;7.6095,-6.6014,0;1.9001,-4.7761,0;2.2091,-5.7272,0;2.8512,-4.4672,0;3.1602,-5.4182,0;3.8023,-4.1582,0;4.1112,-5.1093,0;6.9282,-8.9256,0;6.0284,-6.5893,0;5.3834,-4.1703,0;3.7873,-2.0602,0;2.8483,1.7924,0;8.0744,-9.8676,0;7.8943,-10.7147,0;2.2567,-3.0127,0;5.6546,-8.0251,0;6.5295,-5.1122,0;-2.4543,-2.2667,0;9.6247,-6.3316,0;

Duplicates CHEMBL100538

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100538.sdf

Formula	C₃₅H₄₄N₆O₉
MW	692.77
InChIKey	WMQZPAITDIHGTD-QSFLPYLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	96
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.03
logP	3.1225
PSA	241.09
MR	182.444
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.37947
PM7_Total_Energy_ev	-8670.81564
PM7_Electronic_Energy_ev	-101651.59874
PM7_Dipole_Debye	7.13277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	618.88
PM7_COSMO_Volue_cubic_ang	837.66
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.5500270562770564
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(3-carboxypropanoylamino)-3-(1~{H}-indol-3-yl)propanoyl]-methyl-amino]hexanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCC)N(C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CCC(=O)O)C
Canonical_SMILES	CCCC[C@H](N(C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCC(=O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O
InChI	1/C35H44N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,20,25-28,37H,3-4,14-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/f/h38-40,43,45H,36H2
InChI_3D	1S/C35H44N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,20,25-28,37H,3-4,14-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/t25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:22,23,29,30,1,3,4,2,5,7,8,6,9,31,26,27,24,25,28,10,12,13,11,14,32,33,35,34,15,20,21,16,17,18,19,37,36,38,39,40,41,42,47,49,48,50,43,44,45,46/E:(6,7)(10,11)(43,44)(45,46)/F:22,23,29,30,1,3,4,2,5,7,8,6,9,31,26,27,24,25,28,10,12,13,11,14,32,33,35,34,15,20,21,16,17,18,19,37,36,38,39,40,41,42,49,47,50,48,43,44,45,46/E:(6,7)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;;;s12;s13;s15;s20s26;s21;s22;s29;s30;s16s24;s17s28;s18s31;s19s25;s10s14;s16;s15s35;s17s32;s18s33;s19s23s34;d15;d16;d17;d18;d19;d20;d21;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s49;s50;/rC:2.6385,-10.3192,0;;3.3797,-10.9905,0;2.8436,-9.3404,0;0,1.0058,0;.868,-.4978,0;4.3357,-10.68,0;3.7996,-9.0299,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.5505,-9.698,0;2.6938,-.3125,0;1.736,1.0058,0;1.6176,-1.8544,0;6.7616,-10.0312,0;6.8129,-7.3859,0;5.2168,-5.2758,0;3.6207,-3.1657,0;-1.2357,-2.7814,0;8.406,-5.8169,0;1.1035,-5.5606,0;5.268,-2.6306,0;5.5016,-9.3891,0;3.0028,-1.2636,0;.6665,-2.1634,0;-.2846,-2.4724,0;7.455,-6.1259,0;2.0546,-5.2517,0;3.0057,-4.9427,0;3.9567,-4.6337,0;6.4527,-9.0801,0;6.5039,-6.4349,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.7398,-10.2391,0;2.3607,-2.5236,0;6.1437,-8.129,0;6.1949,-5.4838,0;4.5988,-3.3737,0;1.8255,-.8763,0;6.0925,-10.7743,0;7.791,-7.5939,0;4.5476,-6.0189,0;2.9515,-3.9088,0;-1.4436,-3.7595,0;8.614,-4.8388,0;-1.9788,-2.1122,0;9.1491,-6.4861,0;2.163,-10.4737,0;-.4327,-.2506,0;3.275,-11.4795,0;2.4716,-9.0064,0;-.4337,1.2545,0;.8677,-.9978,0;4.7063,-11.0156,0;3.9022,-8.5405,0;.868,2.0138,0;3.7858,.5023,0;1.258,-6.0362,0;.949,-5.0851,0;.628,-5.7151,0;5.6396,-2.9651,0;4.8965,-2.296,0;5.6026,-2.259,0;5.6561,-9.8646,0;5.3471,-8.9135,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.821,-2.639,0;.512,-1.6879,0;-.4391,-1.9969,0;-.1301,-2.9479,0;7.3005,-5.6503,0;7.6095,-6.6014,0;1.9001,-4.7761,0;2.2091,-5.7272,0;2.8512,-4.4672,0;3.1602,-5.4182,0;3.8023,-4.1582,0;4.1112,-5.1093,0;6.9282,-8.9256,0;6.0284,-6.5893,0;5.3834,-4.1703,0;3.7873,-2.0602,0;2.8483,1.7924,0;8.0744,-9.8676,0;7.8943,-10.7147,0;2.2567,-3.0127,0;5.6546,-8.0251,0;6.5295,-5.1122,0;-2.4543,-2.2667,0;9.6247,-6.3316,0;
Duplicates	CHEMBL100538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100538.sdf