CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190232_p0 (2532414)

Formula C₃₀H₃₅N₅O₆

MW 561.64

InChIKey YQOFYKQRPLIWTL-BEPTVWBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.89

logP 3.5108

PSA 180.99

MR 151.402

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.627

PM7_Total_Energy_ev -6859.81322

PM7_Electronic_Energy_ev -72788.8842

PM7_Dipole_Debye 6.63443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 509.46

PM7_COSMO_Volue_cubic_ang 700.85

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.5802084973373467

OPENEYE_Name 2-[(~{R})-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-methyl-amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-(2-furyl)methyl]prop-2-enamide

SMILES c1ccc(cc1)CC(C(=O)NC(c2ccco2)C(=C)C(=O)N)NC(=O)C(C)N(C(=O)C(Cc3ccc(cc3)O)N)C

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=C)C(=O)N)c1ccco1)Cc1ccccc1)C)C)N

InChI 1/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/f/h33-34H,32H2

InChI_3D 1S/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/t19-,23+,24+,26-/m1/s1

AuxInfo 1/1/N:17,23,24,1,2,3,4,5,6,11,7,8,9,10,12,26,25,18,29,13,14,15,30,28,16,27,19,21,20,22,32,31,34,33,35,41,36,38,37,39,40/E:(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;;d17;s18;;;;;;s13;s14;s16s18;s20s25;s21s23;s22s26;s19;s30;s20s27;s21s28;s22s24s29;d19;d20;d21;d22;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s41;/rC:8.7258,2.4386,0;7.9855,3.111,0;8.5194,1.4601,0;;7.0291,2.8017,0;7.5629,1.1508,0;4.7434,-6.7289,0;6.3942,-6.1951,0;5.0527,-7.6854,0;6.7035,-7.1516,0;1.0015,0,0;-.3065,.9518,0;6.8129,1.82,0;5.4157,-5.9887,0;6.0343,-7.9015,0;1.3133,.9518,0;.9792,2.4203,0;1.9571,2.211,0;2.6273,2.9532,0;3.9585,.897,0;4.5475,-.489,0;4.4927,-3.1342,0;3.9037,-1.7482,0;6.1407,-2.6013,0;5.8615,1.5124,0;5.108,-5.0372,0;2.2648,1.2595,0;4.91,1.2047,0;4.8552,-1.4405,0;4.8004,-4.0857,0;2.3196,3.9047,0;3.8489,-4.3934,0;3.2163,1.5672,0;5.2177,.2532,0;5.1629,-2.392,0;3.6051,2.7439,0;3.7492,-.0809,0;3.5696,-.2797,0;3.5148,-2.9249,0;.5008,1.5426,0;6.342,-8.853,0;9.2016,2.5925,0;8.0909,3.5997,0;8.891,1.1256,0;-.2944,-.4041,0;6.659,3.1379,0;7.4597,.6616,0;4.2546,-6.6236,0;6.7288,-5.8235,0;4.7165,-8.0555,0;7.1927,-7.2548,0;1.2949,-.4049,0;-.7821,1.1061,0;.8254,2.896,0;.6442,2.0492,0;3.7498,-1.2724,0;4.0575,-2.2239,0;3.4279,-1.902,0;6.2453,-2.1123,0;6.0361,-3.0902,0;6.6296,-2.7059,0;5.7076,1.9881,0;6.0153,1.0366,0;5.5838,-4.8833,0;4.6323,-5.191,0;2.4186,.7837,0;4.7561,1.6804,0;5.3309,-1.2867,0;5.2761,-3.9318,0;1.8307,4.0093,0;2.6547,4.2758,0;3.4778,-4.0583,0;3.7442,-4.8823,0;3.3209,2.0561,0;5.7066,.1485,0;6.0069,-9.2241,0;

Duplicates CHEMBL5190232_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p0.sdf

Formula	C₃₀H₃₅N₅O₆
MW	561.64
InChIKey	YQOFYKQRPLIWTL-BEPTVWBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.89
logP	3.5108
PSA	180.99
MR	151.402
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.627
PM7_Total_Energy_ev	-6859.81322
PM7_Electronic_Energy_ev	-72788.8842
PM7_Dipole_Debye	6.63443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	509.46
PM7_COSMO_Volue_cubic_ang	700.85
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.5802084973373467
OPENEYE_Name	2-[(~{R})-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-methyl-amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-(2-furyl)methyl]prop-2-enamide
SMILES	c1ccc(cc1)CC(C(=O)NC(c2ccco2)C(=C)C(=O)N)NC(=O)C(C)N(C(=O)C(Cc3ccc(cc3)O)N)C
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=C)C(=O)N)c1ccco1)Cc1ccccc1)C)C)N
InChI	1/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/f/h33-34H,32H2
InChI_3D	1S/C30H35N5O6/c1-18(27(32)37)26(25-10-7-15-41-25)34-29(39)24(17-20-8-5-4-6-9-20)33-28(38)19(2)35(3)30(40)23(31)16-21-11-13-22(36)14-12-21/h4-15,19,23-24,26,36H,1,16-17,31H2,2-3H3,(H2,32,37)(H,33,38)(H,34,39)/t19-,23+,24+,26-/m1/s1
AuxInfo	1/1/N:17,23,24,1,2,3,4,5,6,11,7,8,9,10,12,26,25,18,29,13,14,15,30,28,16,27,19,21,20,22,32,31,34,33,35,41,36,38,37,39,40/E:(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;;d17;s18;;;;;;s13;s14;s16s18;s20s25;s21s23;s22s26;s19;s30;s20s27;s21s28;s22s24s29;d19;d20;d21;d22;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s41;/rC:8.7258,2.4386,0;7.9855,3.111,0;8.5194,1.4601,0;;7.0291,2.8017,0;7.5629,1.1508,0;4.7434,-6.7289,0;6.3942,-6.1951,0;5.0527,-7.6854,0;6.7035,-7.1516,0;1.0015,0,0;-.3065,.9518,0;6.8129,1.82,0;5.4157,-5.9887,0;6.0343,-7.9015,0;1.3133,.9518,0;.9792,2.4203,0;1.9571,2.211,0;2.6273,2.9532,0;3.9585,.897,0;4.5475,-.489,0;4.4927,-3.1342,0;3.9037,-1.7482,0;6.1407,-2.6013,0;5.8615,1.5124,0;5.108,-5.0372,0;2.2648,1.2595,0;4.91,1.2047,0;4.8552,-1.4405,0;4.8004,-4.0857,0;2.3196,3.9047,0;3.8489,-4.3934,0;3.2163,1.5672,0;5.2177,.2532,0;5.1629,-2.392,0;3.6051,2.7439,0;3.7492,-.0809,0;3.5696,-.2797,0;3.5148,-2.9249,0;.5008,1.5426,0;6.342,-8.853,0;9.2016,2.5925,0;8.0909,3.5997,0;8.891,1.1256,0;-.2944,-.4041,0;6.659,3.1379,0;7.4597,.6616,0;4.2546,-6.6236,0;6.7288,-5.8235,0;4.7165,-8.0555,0;7.1927,-7.2548,0;1.2949,-.4049,0;-.7821,1.1061,0;.8254,2.896,0;.6442,2.0492,0;3.7498,-1.2724,0;4.0575,-2.2239,0;3.4279,-1.902,0;6.2453,-2.1123,0;6.0361,-3.0902,0;6.6296,-2.7059,0;5.7076,1.9881,0;6.0153,1.0366,0;5.5838,-4.8833,0;4.6323,-5.191,0;2.4186,.7837,0;4.7561,1.6804,0;5.3309,-1.2867,0;5.2761,-3.9318,0;1.8307,4.0093,0;2.6547,4.2758,0;3.4778,-4.0583,0;3.7442,-4.8823,0;3.3209,2.0561,0;5.7066,.1485,0;6.0069,-9.2241,0;
Duplicates	CHEMBL5190232_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190232_p0.sdf