CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189398_p0 (103634)

Formula C₂₀H₃₂N₆O₂

MW 388.51

InChIKey ZBHQMZXPJBIOEB-ZLCQGMFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP 2.0377

PSA 131.04

MR 117.614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.99283

PM7_Total_Energy_ev -4596.61293

PM7_Electronic_Energy_ev -37863.44247

PM7_Dipole_Debye 3.88754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 442.29

PM7_COSMO_Volue_cubic_ang 494.73

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.0408390098899876

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

SMILES c1ccc(cc1)CC(C(=O)N2CCN(CC2)C(=O)CCCCCN=C(N)N)N

Canonical_SMILES NC(=NCCCCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)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)/f/h22-23H2

InChI_3D 1S/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)/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:60cCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5995,4.0126,0;3.0325,3.2626,0;

Duplicates ChEBI189398_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p0.sdf

Formula	C₂₀H₃₂N₆O₂
MW	388.51
InChIKey	ZBHQMZXPJBIOEB-ZLCQGMFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	2.0377
PSA	131.04
MR	117.614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.99283
PM7_Total_Energy_ev	-4596.61293
PM7_Electronic_Energy_ev	-37863.44247
PM7_Dipole_Debye	3.88754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	442.29
PM7_COSMO_Volue_cubic_ang	494.73
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.0408390098899876
OPENEYE_Name	2-[6-[4-[(2~{S})-2-amino-3-phenyl-propanoyl]piperazin-1-yl]-6-oxo-hexyl]guanidine
SMILES	c1ccc(cc1)CC(C(=O)N2CCN(CC2)C(=O)CCCCCN=C(N)N)N
Canonical_SMILES	NC(=NCCCCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)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)/f/h22-23H2
InChI_3D	1S/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)/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:60cCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5995,4.0126,0;3.0325,3.2626,0;
Duplicates	ChEBI189398_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189398_p0.sdf