CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191515_s0_p0 (2533850)

Formula C₂₄H₄₁N₉O₄

MW 519.65

InChIKey SCVVVYCELGISMT-JVVZZIMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.23

logP 2.3744

PSA 244.33

MR 139.554

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.0402

PM7_Total_Energy_ev -6359.80548

PM7_Electronic_Energy_ev -64231.40174

PM7_Dipole_Debye 6.50818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 529.71

PM7_COSMO_Volue_cubic_ang 680.76

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.1770010321100917

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-3-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]propyl]-2-[(2-phenylacetyl)amino]hexanamide

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

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCN)NC(=O)Cc1ccccc1

InChI 1/C24H41N9O4/c25-12-5-4-9-18(31-20(34)15-16-7-2-1-3-8-16)22(36)33-19(11-13-26)23(37)32-17(21(27)35)10-6-14-30-24(28)29/h1-3,7-8,17-19H,4-6,9-15,25-26H2,(H2,27,35)(H,31,34)(H,32,37)(H,33,36)(H4,28,29,30)/f/h28,30-33H,27,29H2

InChI_3D 1S/C24H41N9O4/c25-12-5-4-9-18(31-20(34)15-16-7-2-1-3-8-16)22(36)33-19(11-13-26)23(37)32-17(21(27)35)10-6-14-30-24(28)29/h1-3,7-8,17-19H,4-6,9-15,25-26H2,(H2,27,35)(H,31,34)(H,32,37)(H,33,36)(H4,28,29,30)/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,13,14,15,4,5,16,17,18,19,21,20,12,6,22,23,24,7,8,9,10,11,28,29,26,25,27,33,30,31,32,34,35,36,37/E:(2,3)(7,8)(28,29)/F:m/E:(2,3)(7,8)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s8s17;s9s16;s10s18;w11;s8;s11;s19;s21;s7s23;s10s22;s9s24;s11s20;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;5.232,8.8764,0;1.866,5.5104,0;3.366,7.3764,0;4.0981,12.3764,0;0,3.0104,0;.866,7.5104,0;.866,8.5104,0;3.232,9.8764,0;.866,6.5104,0;3.232,8.8764,0;3.366,5.3764,0;.866,9.5104,0;3.232,10.8764,0;4.366,5.3764,0;4.232,8.8764,0;.866,5.5104,0;3.366,6.3764,0;4.9641,11.8764,0;5.732,9.7425,0;4.0981,13.3764,0;.866,10.5104,0;5.366,5.3764,0;.866,4.5104,0;4.232,7.8764,0;2.366,6.3764,0;3.232,11.8764,0;-.866,4.5104,0;5.732,8.0104,0;2.366,4.6444,0;2.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;.366,8.5104,0;1.366,8.5104,0;2.732,9.8764,0;3.732,9.8764,0;1.366,6.5104,0;.366,6.5104,0;3.232,8.3764,0;2.732,8.8764,0;2.866,5.3764,0;3.366,4.8764,0;.366,9.5104,0;1.366,9.5104,0;2.732,10.8764,0;3.732,10.8764,0;4.366,4.8764,0;4.366,5.8764,0;4.232,9.3764,0;.366,5.5104,0;3.866,6.3764,0;4.9641,11.3764,0;6.232,9.7425,0;5.482,10.1755,0;3.6651,13.6264,0;4.5311,13.6264,0;.433,10.7604,0;1.299,10.7604,0;5.616,4.9434,0;5.616,5.8094,0;1.299,4.2604,0;4.6651,7.6264,0;2.116,6.8094,0;2.799,12.1264,0;

Duplicates CHEMBL5191515_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p0.sdf

Formula	C₂₄H₄₁N₉O₄
MW	519.65
InChIKey	SCVVVYCELGISMT-JVVZZIMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.23
logP	2.3744
PSA	244.33
MR	139.554
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.0402
PM7_Total_Energy_ev	-6359.80548
PM7_Electronic_Energy_ev	-64231.40174
PM7_Dipole_Debye	6.50818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	529.71
PM7_COSMO_Volue_cubic_ang	680.76
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.1770010321100917
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-3-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]propyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCN)NC(=O)Cc1ccccc1
InChI	1/C24H41N9O4/c25-12-5-4-9-18(31-20(34)15-16-7-2-1-3-8-16)22(36)33-19(11-13-26)23(37)32-17(21(27)35)10-6-14-30-24(28)29/h1-3,7-8,17-19H,4-6,9-15,25-26H2,(H2,27,35)(H,31,34)(H,32,37)(H,33,36)(H4,28,29,30)/f/h28,30-33H,27,29H2
InChI_3D	1S/C24H41N9O4/c25-12-5-4-9-18(31-20(34)15-16-7-2-1-3-8-16)22(36)33-19(11-13-26)23(37)32-17(21(27)35)10-6-14-30-24(28)29/h1-3,7-8,17-19H,4-6,9-15,25-26H2,(H2,27,35)(H,31,34)(H,32,37)(H,33,36)(H4,28,29,30)/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,13,14,15,4,5,16,17,18,19,21,20,12,6,22,23,24,7,8,9,10,11,28,29,26,25,27,33,30,31,32,34,35,36,37/E:(2,3)(7,8)(28,29)/F:m/E:(2,3)(7,8)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s8s17;s9s16;s10s18;w11;s8;s11;s19;s21;s7s23;s10s22;s9s24;s11s20;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;5.232,8.8764,0;1.866,5.5104,0;3.366,7.3764,0;4.0981,12.3764,0;0,3.0104,0;.866,7.5104,0;.866,8.5104,0;3.232,9.8764,0;.866,6.5104,0;3.232,8.8764,0;3.366,5.3764,0;.866,9.5104,0;3.232,10.8764,0;4.366,5.3764,0;4.232,8.8764,0;.866,5.5104,0;3.366,6.3764,0;4.9641,11.8764,0;5.732,9.7425,0;4.0981,13.3764,0;.866,10.5104,0;5.366,5.3764,0;.866,4.5104,0;4.232,7.8764,0;2.366,6.3764,0;3.232,11.8764,0;-.866,4.5104,0;5.732,8.0104,0;2.366,4.6444,0;2.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.366,7.5104,0;.366,7.5104,0;.366,8.5104,0;1.366,8.5104,0;2.732,9.8764,0;3.732,9.8764,0;1.366,6.5104,0;.366,6.5104,0;3.232,8.3764,0;2.732,8.8764,0;2.866,5.3764,0;3.366,4.8764,0;.366,9.5104,0;1.366,9.5104,0;2.732,10.8764,0;3.732,10.8764,0;4.366,4.8764,0;4.366,5.8764,0;4.232,9.3764,0;.366,5.5104,0;3.866,6.3764,0;4.9641,11.3764,0;6.232,9.7425,0;5.482,10.1755,0;3.6651,13.6264,0;4.5311,13.6264,0;.433,10.7604,0;1.299,10.7604,0;5.616,4.9434,0;5.616,5.8094,0;1.299,4.2604,0;4.6651,7.6264,0;2.116,6.8094,0;2.799,12.1264,0;
Duplicates	CHEMBL5191515_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p0.sdf