CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185587_s0_p0 (2527381)

Formula C₂₉H₄₁N₇O₅

MW 567.69

InChIKey IWYVYKBIIFVWKT-SHCGKGJFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.44

logP 3.3213

PSA 212.52

MR 155.391

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.36775

PM7_Total_Energy_ev -6896.48719

PM7_Electronic_Energy_ev -74682.26374

PM7_Dipole_Debye 8.70647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 531.52

PM7_COSMO_Volue_cubic_ang 727.14

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.2620325816661015

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)N

InChI 1/C29H41N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/f/h31,33-36,40H,32H2

InChI_3D 1S/C29H41N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/t21-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,22,7,8,9,10,23,24,20,21,29,11,12,25,27,28,26,13,15,14,16,17,32,30,31,36,34,35,33,37,39,38,40,41/E:(1,2)(5,6)(7,8)(10,11)(12,13)(31,32)(40,41)/F:18,19,1,2,3,4,5,6,22,7,8,9,10,23,24,20,21,29,11,12,25,27,28,26,13,15,14,16,17,32,30,31,36,34,35,33,37,39,38,41,40/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;;s22;s22;s13s23;s14;s15s20;s16s21;s18s19s26;w17;s17;s25;s13s26;s14s27;s15s28;s17s24;d13;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s35;s36;s41;/rC:;6.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;6.0129,4.0089,0;6.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;5.0077,4.0089,0;5.0077,5.7439,0;0,2.0104,0;4.5,4.8764,0;-3.366,3.3764,0;-1.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;-4.2321,-2.1236,0;-3.5,5.8764,0;-4.5,4.8764,0;0,3.0104,0;3.5,4.8764,0;-3.366,.3764,0;-3.366,1.3764,0;-3.366,-.6236,0;-3.366,2.3764,0;-2.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-3.5,4.8764,0;-5.0981,-1.6236,0;-4.2321,-3.1236,0;-4.366,2.3764,0;-2.5,3.8764,0;-1,4.0104,0;1.5,4.8764,0;-3.366,-1.6236,0;-4.2321,3.8764,0;-1,5.7425,0;1.5,3.1444,0;3.366,6.3764,0;1.634,6.3764,0;0,-.5,0;7.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;6.2635,3.5763,0;6.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.759,3.5752,0;4.759,6.1777,0;-3,5.8764,0;-4,5.8764,0;-3.5,6.3764,0;-4.5,5.3764,0;-4.5,4.3764,0;-5,4.8764,0;.5,3.0104,0;-.5,3.0104,0;3.5,4.3764,0;3.5,5.3764,0;-3.866,.3764,0;-2.866,.3764,0;-2.866,1.3764,0;-3.866,1.3764,0;-3.866,-.6236,0;-2.866,-.6236,0;-2.866,2.3764,0;-2.5,5.3764,0;0,4.5104,0;2.5,4.3764,0;-3.5,4.3764,0;-5.0981,-1.1236,0;-3.799,-3.3736,0;-4.6651,-3.3736,0;-4.616,2.8094,0;-4.616,1.9434,0;-2.067,3.6264,0;-1.25,3.5774,0;1.25,5.3094,0;-2.933,-1.8736,0;1.634,6.8764,0;

Duplicates CHEMBL5185587_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p0.sdf

Formula	C₂₉H₄₁N₇O₅
MW	567.69
InChIKey	IWYVYKBIIFVWKT-SHCGKGJFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.44
logP	3.3213
PSA	212.52
MR	155.391
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.36775
PM7_Total_Energy_ev	-6896.48719
PM7_Electronic_Energy_ev	-74682.26374
PM7_Dipole_Debye	8.70647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	531.52
PM7_COSMO_Volue_cubic_ang	727.14
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.2620325816661015
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)N
InChI	1/C29H41N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/f/h31,33-36,40H,32H2
InChI_3D	1S/C29H41N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/t21-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,22,7,8,9,10,23,24,20,21,29,11,12,25,27,28,26,13,15,14,16,17,32,30,31,36,34,35,33,37,39,38,40,41/E:(1,2)(5,6)(7,8)(10,11)(12,13)(31,32)(40,41)/F:18,19,1,2,3,4,5,6,22,7,8,9,10,23,24,20,21,29,11,12,25,27,28,26,13,15,14,16,17,32,30,31,36,34,35,33,37,39,38,41,40/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;;s22;s22;s13s23;s14;s15s20;s16s21;s18s19s26;w17;s17;s25;s13s26;s14s27;s15s28;s17s24;d13;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s35;s36;s41;/rC:;6.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;6.0129,4.0089,0;6.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;5.0077,4.0089,0;5.0077,5.7439,0;0,2.0104,0;4.5,4.8764,0;-3.366,3.3764,0;-1.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;-4.2321,-2.1236,0;-3.5,5.8764,0;-4.5,4.8764,0;0,3.0104,0;3.5,4.8764,0;-3.366,.3764,0;-3.366,1.3764,0;-3.366,-.6236,0;-3.366,2.3764,0;-2.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-3.5,4.8764,0;-5.0981,-1.6236,0;-4.2321,-3.1236,0;-4.366,2.3764,0;-2.5,3.8764,0;-1,4.0104,0;1.5,4.8764,0;-3.366,-1.6236,0;-4.2321,3.8764,0;-1,5.7425,0;1.5,3.1444,0;3.366,6.3764,0;1.634,6.3764,0;0,-.5,0;7.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;6.2635,3.5763,0;6.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.759,3.5752,0;4.759,6.1777,0;-3,5.8764,0;-4,5.8764,0;-3.5,6.3764,0;-4.5,5.3764,0;-4.5,4.3764,0;-5,4.8764,0;.5,3.0104,0;-.5,3.0104,0;3.5,4.3764,0;3.5,5.3764,0;-3.866,.3764,0;-2.866,.3764,0;-2.866,1.3764,0;-3.866,1.3764,0;-3.866,-.6236,0;-2.866,-.6236,0;-2.866,2.3764,0;-2.5,5.3764,0;0,4.5104,0;2.5,4.3764,0;-3.5,4.3764,0;-5.0981,-1.1236,0;-3.799,-3.3736,0;-4.6651,-3.3736,0;-4.616,2.8094,0;-4.616,1.9434,0;-2.067,3.6264,0;-1.25,3.5774,0;1.25,5.3094,0;-2.933,-1.8736,0;1.634,6.8764,0;
Duplicates	CHEMBL5185587_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p0.sdf