CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189185_s0_p7 (103434)

Formula C₂₅H₄₃N₆O₄

MW 491.65

InChIKey NKNBNGMFQVMRAX-OUJVNGBYNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP -1.7055

PSA 178.5

MR 144.845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 381.75936

PM7_Total_Energy_ev -5926.82666

PM7_Electronic_Energy_ev -60341.95495

PM7_Dipole_Debye 25.29346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.829

PM7_LUMO_Energy_ev -7.644

PM7_COSMO_Area_square_ang 519.37

PM7_COSMO_Volue_cubic_ang 627.48

PM7_Electron_Affinity_ev 7.644

PM7_Ionization_Energy_ev 15.829

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -11.7365

PM7_Electronigativity_ev 11.7365

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 16.829008216249235

OPENEYE_Name [(5~{S})-5-azaniumyl-6-[[(1~{S})-2-[(2~{R},5~{S})-2-(3-azaniumylpropyl)-5-isopropyl-3,6-dioxo-piperazin-1-yl]-1-benzyl-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2C(=O)C(NC(=O)C2CCC[NH3+])C(C)C)NC(=O)C(CCCC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1C(=O)[C@@H](NC(=O)[C@H]1CCC[NH3+])C(C)C)Cc1ccccc1)[NH3+]

InChI 1/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/p+3/fC25H43N6O4/h26-30H/q+3

InChI_3D 1S/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/p+3/t18-,19-,20+,21-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,18,19,17,4,5,20,16,22,21,15,25,6,24,23,11,12,10,7,9,8,29,28,30,31,26,27,35,32,34,33/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;;;s6;s11;s16;;s18;s18;s17;s19;s9s15;s10s20;s12s13s14;s7s12;s8s9s11;s21;s22;s24;s10s23;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s28;s29;s30;/rC:-.2718,-5.4707,0;.7283,-5.4736,0;-.7743,-4.6061,0;1.2309,-4.6031,0;-.2717,-3.7356,0;.7334,-3.7297,0;0,1.0051,0;1.7348,0,0;.8674,-1.4976,0;3.4655,-1.9976,0;;1.7348,1.0051,0;3.278,2.3016,0;2.6853,3.5856,0;1.2334,-2.8636,0;-.985,.1727,0;-1.9699,.3455,0;5.3315,-.7655,0;5.8315,.1005,0;4.8315,-1.6316,0;-2.9549,.5182,0;6.3315,.9665,0;1.7334,-1.9976,0;4.3315,-2.4976,0;2.3397,2.6472,0;.8674,1.5126,0;.8674,-.4976,0;-2.7822,1.5032,0;6.8315,1.8325,0;3.8315,-3.3636,0;2.5995,-2.4976,0;-.8675,1.5026,0;2.6001,-.5012,0;.0014,-1.9976,0;3.4655,-.9976,0;-.5218,-5.9037,0;.9776,-5.907,0;-1.2743,-4.6068,0;1.7308,-4.6046,0;-.523,-3.3033,0;-.1701,-.4702,0;2.227,.9173,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;1.6664,-3.1136,0;.8004,-2.6136,0;-1.0713,-.3197,0;-.8986,.6652,0;-2.0563,-.147,0;-1.8836,.838,0;5.7645,-1.0155,0;4.8985,-.5155,0;5.3985,.3505,0;6.2645,-.1495,0;5.2645,-1.8816,0;4.3985,-1.3816,0;-3.4474,.6046,0;-3.0413,.0257,0;5.8985,1.2165,0;6.7645,.7165,0;1.9834,-1.5646,0;4.7645,-2.7476,0;1.8705,2.8201,0;.8674,2.0126,0;-3.2746,1.5896,0;-2.2897,1.4168,0;6.3985,2.0825,0;7.2645,1.5825,0;4.2645,-3.6136,0;3.5815,-3.7966,0;2.5995,-2.9976,0;-2.6958,1.9957,0;7.0815,2.2655,0;3.3985,-3.1136,0;

Duplicates ChEBI189185_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p7.sdf

Formula	C₂₅H₄₃N₆O₄
MW	491.65
InChIKey	NKNBNGMFQVMRAX-OUJVNGBYNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	-1.7055
PSA	178.5
MR	144.845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	381.75936
PM7_Total_Energy_ev	-5926.82666
PM7_Electronic_Energy_ev	-60341.95495
PM7_Dipole_Debye	25.29346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.829
PM7_LUMO_Energy_ev	-7.644
PM7_COSMO_Area_square_ang	519.37
PM7_COSMO_Volue_cubic_ang	627.48
PM7_Electron_Affinity_ev	7.644
PM7_Ionization_Energy_ev	15.829
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-11.7365
PM7_Electronigativity_ev	11.7365
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	16.829008216249235
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-[[(1~{S})-2-[(2~{R},5~{S})-2-(3-azaniumylpropyl)-5-isopropyl-3,6-dioxo-piperazin-1-yl]-1-benzyl-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2C(=O)C(NC(=O)C2CCC[NH3+])C(C)C)NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1C(=O)[C@@H](NC(=O)[C@H]1CCC[NH3+])C(C)C)Cc1ccccc1)[NH3+]
InChI	1/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/p+3/fC25H43N6O4/h26-30H/q+3
InChI_3D	1S/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/p+3/t18-,19-,20+,21-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,18,19,17,4,5,20,16,22,21,15,25,6,24,23,11,12,10,7,9,8,29,28,30,31,26,27,35,32,34,33/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;;;s6;s11;s16;;s18;s18;s17;s19;s9s15;s10s20;s12s13s14;s7s12;s8s9s11;s21;s22;s24;s10s23;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s28;s29;s30;/rC:-.2718,-5.4707,0;.7283,-5.4736,0;-.7743,-4.6061,0;1.2309,-4.6031,0;-.2717,-3.7356,0;.7334,-3.7297,0;0,1.0051,0;1.7348,0,0;.8674,-1.4976,0;3.4655,-1.9976,0;;1.7348,1.0051,0;3.278,2.3016,0;2.6853,3.5856,0;1.2334,-2.8636,0;-.985,.1727,0;-1.9699,.3455,0;5.3315,-.7655,0;5.8315,.1005,0;4.8315,-1.6316,0;-2.9549,.5182,0;6.3315,.9665,0;1.7334,-1.9976,0;4.3315,-2.4976,0;2.3397,2.6472,0;.8674,1.5126,0;.8674,-.4976,0;-2.7822,1.5032,0;6.8315,1.8325,0;3.8315,-3.3636,0;2.5995,-2.4976,0;-.8675,1.5026,0;2.6001,-.5012,0;.0014,-1.9976,0;3.4655,-.9976,0;-.5218,-5.9037,0;.9776,-5.907,0;-1.2743,-4.6068,0;1.7308,-4.6046,0;-.523,-3.3033,0;-.1701,-.4702,0;2.227,.9173,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;1.6664,-3.1136,0;.8004,-2.6136,0;-1.0713,-.3197,0;-.8986,.6652,0;-2.0563,-.147,0;-1.8836,.838,0;5.7645,-1.0155,0;4.8985,-.5155,0;5.3985,.3505,0;6.2645,-.1495,0;5.2645,-1.8816,0;4.3985,-1.3816,0;-3.4474,.6046,0;-3.0413,.0257,0;5.8985,1.2165,0;6.7645,.7165,0;1.9834,-1.5646,0;4.7645,-2.7476,0;1.8705,2.8201,0;.8674,2.0126,0;-3.2746,1.5896,0;-2.2897,1.4168,0;6.3985,2.0825,0;7.2645,1.5825,0;4.2645,-3.6136,0;3.5815,-3.7966,0;2.5995,-2.9976,0;-2.6958,1.9957,0;7.0815,2.2655,0;3.3985,-3.1136,0;
Duplicates	ChEBI189185_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p7.sdf