CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188652_s0_p0 (2530639)

Formula C₂₅H₄₁N₇O₅

MW 519.64

InChIKey GTWBBDNCONGYCY-HCAANAFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 20

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 -3.07

logP 2.7346

PSA 212.52

MR 140.518

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.93605

PM7_Total_Energy_ev -6405.80137

PM7_Electronic_Energy_ev -68344.9234

PM7_Dipole_Debye 3.60125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev 0.195

PM7_COSMO_Area_square_ang 483.89

PM7_COSMO_Volue_cubic_ang 672.66

PM7_Electron_Affinity_ev -0.195

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.0340229520170805

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

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

InChI 1/C25H41N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20H,8,11-13,26H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29)/f/h27,29-32,36H,28H2

InChI_3D 1S/C25H41N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20H,8,11-13,26H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:14,15,12,13,1,2,3,17,4,5,18,19,16,25,24,6,20,23,22,21,7,9,8,10,11,28,26,27,32,31,29,30,33,35,34,36,37/E:(1,2)(3,4)(6,7)(9,10)(27,28)(36,37)/F:14,15,12,13,1,2,3,17,4,5,18,19,16,25,24,6,20,23,22,21,7,9,8,10,11,28,26,27,32,31,29,30,33,35,34,37,36/E:(1,2)(3,4)(6,7)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;s17;s17;s7s18;s8;s9;s10s16;s12s13s21;s14s15s22;w11;s11;s20;s7s21;s8s22;s9s23;s11s19;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s31;s32;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.634,9.1085,0;4.366,8.3764,0;3.366,9.3764,0;3.5,3.8764,0;4.5,4.8764,0;0,3.0104,0;-1.134,8.2425,0;-.134,8.2425,0;-2.134,8.2425,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;3.5,4.8764,0;-3.134,9.9745,0;-4.634,9.1085,0;.866,9.2425,0;2.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;-3.134,8.2425,0;2.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,3.1444,0;-1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,7.8764,0;4.366,8.8764,0;4.866,8.3764,0;3.866,9.3764,0;2.866,9.3764,0;3.366,9.8764,0;4,3.8764,0;3,3.8764,0;3.5,3.3764,0;4.5,4.3764,0;4.5,5.3764,0;5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.7425,0;-1.134,7.7425,0;-.134,7.7425,0;-.134,8.7425,0;-2.134,8.7425,0;-2.134,7.7425,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;3.5,5.3764,0;-2.634,9.9745,0;-4.884,9.5415,0;-4.884,8.6755,0;1.299,9.4925,0;.433,9.4925,0;2.116,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-3.384,7.8094,0;-1.25,5.3094,0;

Duplicates CHEMBL5188652_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p0.sdf

Formula	C₂₅H₄₁N₇O₅
MW	519.64
InChIKey	GTWBBDNCONGYCY-HCAANAFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	20
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	-3.07
logP	2.7346
PSA	212.52
MR	140.518
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.93605
PM7_Total_Energy_ev	-6405.80137
PM7_Electronic_Energy_ev	-68344.9234
PM7_Dipole_Debye	3.60125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	0.195
PM7_COSMO_Area_square_ang	483.89
PM7_COSMO_Volue_cubic_ang	672.66
PM7_Electron_Affinity_ev	-0.195
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.0340229520170805
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(C(C)C)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)C(C)C)C(C)C)N
InChI	1/C25H41N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20H,8,11-13,26H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29)/f/h27,29-32,36H,28H2
InChI_3D	1S/C25H41N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20H,8,11-13,26H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:14,15,12,13,1,2,3,17,4,5,18,19,16,25,24,6,20,23,22,21,7,9,8,10,11,28,26,27,32,31,29,30,33,35,34,36,37/E:(1,2)(3,4)(6,7)(9,10)(27,28)(36,37)/F:14,15,12,13,1,2,3,17,4,5,18,19,16,25,24,6,20,23,22,21,7,9,8,10,11,28,26,27,32,31,29,30,33,35,34,37,36/E:(1,2)(3,4)(6,7)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;s17;s17;s7s18;s8;s9;s10s16;s12s13s21;s14s15s22;w11;s11;s20;s7s21;s8s22;s9s23;s11s19;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s31;s32;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.634,9.1085,0;4.366,8.3764,0;3.366,9.3764,0;3.5,3.8764,0;4.5,4.8764,0;0,3.0104,0;-1.134,8.2425,0;-.134,8.2425,0;-2.134,8.2425,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;3.5,4.8764,0;-3.134,9.9745,0;-4.634,9.1085,0;.866,9.2425,0;2.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;-3.134,8.2425,0;2.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,3.1444,0;-1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,7.8764,0;4.366,8.8764,0;4.866,8.3764,0;3.866,9.3764,0;2.866,9.3764,0;3.366,9.8764,0;4,3.8764,0;3,3.8764,0;3.5,3.3764,0;4.5,4.3764,0;4.5,5.3764,0;5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.7425,0;-1.134,7.7425,0;-.134,7.7425,0;-.134,8.7425,0;-2.134,8.7425,0;-2.134,7.7425,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;3.5,5.3764,0;-2.634,9.9745,0;-4.884,9.5415,0;-4.884,8.6755,0;1.299,9.4925,0;.433,9.4925,0;2.116,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-3.384,7.8094,0;-1.25,5.3094,0;
Duplicates	CHEMBL5188652_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p0.sdf