CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189398_p7 (103635)

Formula C₂₀H₃₄N₆O₂

MW 390.53

InChIKey ZBHQMZXPJBIOEB-QRROGAQYNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP 0.8348

PSA 144.15

MR 119.835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.40692

PM7_Total_Energy_ev -4610.12807

PM7_Electronic_Energy_ev -39535.01112

PM7_Dipole_Debye 19.02476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.489

PM7_LUMO_Energy_ev -5.39

PM7_COSMO_Area_square_ang 431.1

PM7_COSMO_Volue_cubic_ang 502.93

PM7_Electron_Affinity_ev 5.39

PM7_Ionization_Energy_ev 13.489

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -9.4395

PM7_Electronigativity_ev 9.4395

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 11.001871866897147

OPENEYE_Name [6-[4-[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]piperazin-1-yl]-6-oxo-hexyl]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCN(CC2)C(=O)CCCCC[NH+]=C(N)N)[NH3+]

Canonical_SMILES NC(=[NH]CCCCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccccc1)[NH3+])N

InChI 1/C20H32N6O2/c21-17(15-16-7-3-1-4-8-16)19(28)26-13-11-25(12-14-26)18(27)9-5-2-6-10-24-20(22)23/h1,3-4,7-8,17H,2,5-6,9-15,21H2,(H4,22,23,24)/p+2/fC20H34N6O2/h21,24H,22-23H2/q+2

InChI_3D 1S/C20H33N6O2/c21-17(15-16-7-3-1-4-8-16)19(28)26-13-11-25(12-14-26)18(27)9-5-2-6-10-24-20(22)23/h1,3-4,7-8,17,24H,2,5-6,9-15,21-23H2/p+1/t17-/m0/s1

AuxInfo 1/1/N:1,17,2,3,16,18,4,5,15,19,10,11,12,13,14,6,20,7,8,9,26,24,25,21,22,23,27,28/E:(3,4)(7,8)(11,12)(13,14)(22,23)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s6;s7;s15;s16;s17;s18;s8s14;d9s19;s7s10s11;s8s12s13;s9;s9;s20;d7;d8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;s25;s26;s26;s21;s26;/rC:-.2718,6.4857,0;.7283,6.4886,0;-.7743,5.6211,0;1.2309,5.6181,0;-.2717,4.7506,0;.7334,4.7447,0;.8674,-1.4976,0;.8674,2.5126,0;-5.1948,-3.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,3.8786,0;.0014,-1.9976,0;-.8647,-2.4976,0;-1.7307,-2.9976,0;-2.5967,-3.4976,0;-3.4627,-3.9976,0;1.7334,3.0126,0;-4.3288,-4.4976,0;.8674,-.4976,0;.8674,1.5126,0;-6.0608,-4.4976,0;-5.1948,-2.9976,0;2.5995,3.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;-.5218,6.9187,0;.9776,6.922,0;-1.2743,5.6218,0;1.7309,5.6196,0;-.523,4.3183,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.6664,4.1286,0;.8004,3.6286,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.4807,-3.4306,0;-1.9807,-2.5646,0;-2.3467,-3.9306,0;-2.8467,-3.0646,0;-3.2127,-4.4306,0;-3.7127,-3.5646,0;1.9834,2.5796,0;-6.0608,-4.9976,0;-6.4938,-4.2476,0;-5.6278,-2.7476,0;-4.7618,-2.7476,0;2.3495,3.9456,0;2.8495,3.0796,0;-4.3288,-4.9976,0;3.0325,3.7626,0;

Duplicates ChEBI189398_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p7.sdf

Formula	C₂₀H₃₄N₆O₂
MW	390.53
InChIKey	ZBHQMZXPJBIOEB-QRROGAQYNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	0.8348
PSA	144.15
MR	119.835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.40692
PM7_Total_Energy_ev	-4610.12807
PM7_Electronic_Energy_ev	-39535.01112
PM7_Dipole_Debye	19.02476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.489
PM7_LUMO_Energy_ev	-5.39
PM7_COSMO_Area_square_ang	431.1
PM7_COSMO_Volue_cubic_ang	502.93
PM7_Electron_Affinity_ev	5.39
PM7_Ionization_Energy_ev	13.489
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-9.4395
PM7_Electronigativity_ev	9.4395
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	11.001871866897147
OPENEYE_Name	[6-[4-[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]piperazin-1-yl]-6-oxo-hexyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCN(CC2)C(=O)CCCCC[NH+]=C(N)N)[NH3+]
Canonical_SMILES	NC(=[NH]CCCCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccccc1)[NH3+])N
InChI	1/C20H32N6O2/c21-17(15-16-7-3-1-4-8-16)19(28)26-13-11-25(12-14-26)18(27)9-5-2-6-10-24-20(22)23/h1,3-4,7-8,17H,2,5-6,9-15,21H2,(H4,22,23,24)/p+2/fC20H34N6O2/h21,24H,22-23H2/q+2
InChI_3D	1S/C20H33N6O2/c21-17(15-16-7-3-1-4-8-16)19(28)26-13-11-25(12-14-26)18(27)9-5-2-6-10-24-20(22)23/h1,3-4,7-8,17,24H,2,5-6,9-15,21-23H2/p+1/t17-/m0/s1
AuxInfo	1/1/N:1,17,2,3,16,18,4,5,15,19,10,11,12,13,14,6,20,7,8,9,26,24,25,21,22,23,27,28/E:(3,4)(7,8)(11,12)(13,14)(22,23)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s6;s7;s15;s16;s17;s18;s8s14;d9s19;s7s10s11;s8s12s13;s9;s9;s20;d7;d8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;s25;s26;s26;s21;s26;/rC:-.2718,6.4857,0;.7283,6.4886,0;-.7743,5.6211,0;1.2309,5.6181,0;-.2717,4.7506,0;.7334,4.7447,0;.8674,-1.4976,0;.8674,2.5126,0;-5.1948,-3.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,3.8786,0;.0014,-1.9976,0;-.8647,-2.4976,0;-1.7307,-2.9976,0;-2.5967,-3.4976,0;-3.4627,-3.9976,0;1.7334,3.0126,0;-4.3288,-4.4976,0;.8674,-.4976,0;.8674,1.5126,0;-6.0608,-4.4976,0;-5.1948,-2.9976,0;2.5995,3.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;-.5218,6.9187,0;.9776,6.922,0;-1.2743,5.6218,0;1.7309,5.6196,0;-.523,4.3183,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.6664,4.1286,0;.8004,3.6286,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.6147,-2.9306,0;-1.1147,-2.0646,0;-1.4807,-3.4306,0;-1.9807,-2.5646,0;-2.3467,-3.9306,0;-2.8467,-3.0646,0;-3.2127,-4.4306,0;-3.7127,-3.5646,0;1.9834,2.5796,0;-6.0608,-4.9976,0;-6.4938,-4.2476,0;-5.6278,-2.7476,0;-4.7618,-2.7476,0;2.3495,3.9456,0;2.8495,3.0796,0;-4.3288,-4.9976,0;3.0325,3.7626,0;
Duplicates	ChEBI189398_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p7.sdf