CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191515_s0_p7 (2533851)

Formula C₂₄H₄₄N₉O₄

MW 522.67

InChIKey SCVVVYCELGISMT-FMNIMARENA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.23

logP -0.2456

PSA 249.74

MR 143.032

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 357.79428

PM7_Total_Energy_ev -6377.79087

PM7_Electronic_Energy_ev -62274.31021

PM7_Dipole_Debye 24.55467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.304

PM7_LUMO_Energy_ev -6.876

PM7_COSMO_Area_square_ang 555.25

PM7_COSMO_Volue_cubic_ang 669.13

PM7_Electron_Affinity_ev 6.876

PM7_Ionization_Energy_ev 15.304

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -11.09

PM7_Electronigativity_ev 11.09

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 14.59279781680114

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-4-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]butanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CC[NH3+])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)/p+3/fC24H44N9O4/h25-26,30-33H,27-29H2/q+3

InChI_3D 1S/C24H42N9O4/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/h1-3,7-8,17-19,30H,4-6,9-15,25-26,28-29H2,(H2,27,35)(H,31,34)(H,32,37)(H,33,36)/p+2/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:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s8s17;s9s16;s10s18;d11;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;s25;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.134,10.2425,0;-.866,6.5104,0;-.7321,8.0104,0;-2.2321,14.0726,0;0,3.0104,0;-2.866,5.5104,0;-3.866,5.5104,0;-1.7321,11.4745,0;-1.866,5.5104,0;-1.2321,10.6085,0;-2.7321,8.0104,0;-4.866,5.5104,0;-2.2321,12.3405,0;-3.7321,8.0104,0;-.7321,9.7425,0;-.866,5.5104,0;-1.7321,8.0104,0;-1.2321,14.0726,0;.134,11.2425,0;-2.7321,14.9386,0;-5.866,5.5104,0;-4.7321,8.0104,0;-.866,4.5104,0;-.2321,8.8764,0;-1.7321,7.0104,0;-2.7321,13.2066,0;.866,4.5104,0;1,9.7425,0;0,7.0104,0;-.2321,7.1444,0;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;-2.866,6.0104,0;-2.866,5.0104,0;-3.866,5.0104,0;-3.866,6.0104,0;-1.299,11.7245,0;-2.1651,11.2245,0;-1.866,6.0104,0;-1.866,5.0104,0;-1.6651,10.3585,0;-.799,10.8585,0;-2.7321,8.5104,0;-2.7321,7.5104,0;-4.866,5.0104,0;-4.866,6.0104,0;-1.799,12.5905,0;-2.6651,12.0905,0;-3.7321,7.5104,0;-3.7321,8.5104,0;-1.1651,9.4925,0;-.366,5.5104,0;-1.7321,8.5104,0;-.9821,13.6396,0;-.299,11.4925,0;.567,11.4925,0;-2.4821,15.3716,0;-3.2321,14.9386,0;-5.866,5.0104,0;-5.866,6.0104,0;-4.7321,7.5104,0;-4.7321,8.5104,0;-1.299,4.2604,0;.2679,8.8764,0;-2.1651,6.7604,0;-3.2321,13.2066,0;-.9821,14.5056,0;-6.366,5.5104,0;-5.2321,8.0104,0;

Duplicates CHEMBL5191515_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p7.sdf

Formula	C₂₄H₄₄N₉O₄
MW	522.67
InChIKey	SCVVVYCELGISMT-FMNIMARENA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.23
logP	-0.2456
PSA	249.74
MR	143.032
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	357.79428
PM7_Total_Energy_ev	-6377.79087
PM7_Electronic_Energy_ev	-62274.31021
PM7_Dipole_Debye	24.55467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.304
PM7_LUMO_Energy_ev	-6.876
PM7_COSMO_Area_square_ang	555.25
PM7_COSMO_Volue_cubic_ang	669.13
PM7_Electron_Affinity_ev	6.876
PM7_Ionization_Energy_ev	15.304
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-11.09
PM7_Electronigativity_ev	11.09
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	14.59279781680114
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-4-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]butanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CC[NH3+])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)/p+3/fC24H44N9O4/h25-26,30-33H,27-29H2/q+3
InChI_3D	1S/C24H42N9O4/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/h1-3,7-8,17-19,30H,4-6,9-15,25-26,28-29H2,(H2,27,35)(H,31,34)(H,32,37)(H,33,36)/p+2/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:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s8s17;s9s16;s10s18;d11;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;s25;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.134,10.2425,0;-.866,6.5104,0;-.7321,8.0104,0;-2.2321,14.0726,0;0,3.0104,0;-2.866,5.5104,0;-3.866,5.5104,0;-1.7321,11.4745,0;-1.866,5.5104,0;-1.2321,10.6085,0;-2.7321,8.0104,0;-4.866,5.5104,0;-2.2321,12.3405,0;-3.7321,8.0104,0;-.7321,9.7425,0;-.866,5.5104,0;-1.7321,8.0104,0;-1.2321,14.0726,0;.134,11.2425,0;-2.7321,14.9386,0;-5.866,5.5104,0;-4.7321,8.0104,0;-.866,4.5104,0;-.2321,8.8764,0;-1.7321,7.0104,0;-2.7321,13.2066,0;.866,4.5104,0;1,9.7425,0;0,7.0104,0;-.2321,7.1444,0;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;-2.866,6.0104,0;-2.866,5.0104,0;-3.866,5.0104,0;-3.866,6.0104,0;-1.299,11.7245,0;-2.1651,11.2245,0;-1.866,6.0104,0;-1.866,5.0104,0;-1.6651,10.3585,0;-.799,10.8585,0;-2.7321,8.5104,0;-2.7321,7.5104,0;-4.866,5.0104,0;-4.866,6.0104,0;-1.799,12.5905,0;-2.6651,12.0905,0;-3.7321,7.5104,0;-3.7321,8.5104,0;-1.1651,9.4925,0;-.366,5.5104,0;-1.7321,8.5104,0;-.9821,13.6396,0;-.299,11.4925,0;.567,11.4925,0;-2.4821,15.3716,0;-3.2321,14.9386,0;-5.866,5.0104,0;-5.866,6.0104,0;-4.7321,7.5104,0;-4.7321,8.5104,0;-1.299,4.2604,0;.2679,8.8764,0;-2.1651,6.7604,0;-3.2321,13.2066,0;-.9821,14.5056,0;-6.366,5.5104,0;-5.2321,8.0104,0;
Duplicates	CHEMBL5191515_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191515_s0_p7.sdf