CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6253_s0_p0 (2734)

Formula C₇H₁₅N₃O₂

MW 173.21

InChIKey SILQDLDAWPQMEL-ZMZQLXLHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.02

logP 1.395

PSA 113.19

MR 46.5403

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.35324

PM7_Total_Energy_ev -2211.93503

PM7_Electronic_Energy_ev -11802.23159

PM7_Dipole_Debye 3.56003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev 0.506

PM7_COSMO_Area_square_ang 222.35

PM7_COSMO_Volue_cubic_ang 224.56

PM7_Electron_Affinity_ev -0.506

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 9.908

PM7_Global_Hardness_ev 4.954

PM7_Global_Softness_ev 0.20185708518368994

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.2385

PM7_Electrophilicity_ev 1.9968413403310457

OPENEYE_Name (2~{S})-2,7-diamino-7-imino-heptanoic acid

SMILES C(=N)(CCCCC(C(=O)O)N)N

Canonical_SMILES NC(=N)CCCC[C@@H](C(=O)O)N

InChI 1/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/f/h9,11H,10H2

InChI_3D 1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:5,4,6,3,7,1,2,10,8,9,11,12/E:(9,10)(11,12)/F:5,4,6,3,7,1,2,10,8,9,12,11/rA:27cCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;w1;s1;s7;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-2.5,-6.0622,0;-4,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;1.25,.433,0;-.25,1.299,0;-1,.866,0;-1.634,-5.3301,0;-1.201,-4.5801,0;-4.25,-5.6292,0;

Duplicates ChEBI6253_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p0.sdf

Formula	C₇H₁₅N₃O₂
MW	173.21
InChIKey	SILQDLDAWPQMEL-ZMZQLXLHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.02
logP	1.395
PSA	113.19
MR	46.5403
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.35324
PM7_Total_Energy_ev	-2211.93503
PM7_Electronic_Energy_ev	-11802.23159
PM7_Dipole_Debye	3.56003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	0.506
PM7_COSMO_Area_square_ang	222.35
PM7_COSMO_Volue_cubic_ang	224.56
PM7_Electron_Affinity_ev	-0.506
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	9.908
PM7_Global_Hardness_ev	4.954
PM7_Global_Softness_ev	0.20185708518368994
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.2385
PM7_Electrophilicity_ev	1.9968413403310457
OPENEYE_Name	(2~{S})-2,7-diamino-7-imino-heptanoic acid
SMILES	C(=N)(CCCCC(C(=O)O)N)N
Canonical_SMILES	NC(=N)CCCC[C@@H](C(=O)O)N
InChI	1/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/f/h9,11H,10H2
InChI_3D	1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:5,4,6,3,7,1,2,10,8,9,11,12/E:(9,10)(11,12)/F:5,4,6,3,7,1,2,10,8,9,12,11/rA:27cCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;w1;s1;s7;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-2.5,-6.0622,0;-4,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;1.25,.433,0;-.25,1.299,0;-1,.866,0;-1.634,-5.3301,0;-1.201,-4.5801,0;-4.25,-5.6292,0;
Duplicates	ChEBI6253_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p0.sdf