CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2412_s0_p7 (583)

Formula C₇H₁₇N₄O

MW 173.24

InChIKey JMACEDIUUMWDIC-XXJZERGDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP 1.1818

PSA 93.17

MR 48.8272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.73066

PM7_Total_Energy_ev -2123.96985

PM7_Electronic_Energy_ev -12023.30233

PM7_Dipole_Debye 13.10182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.142

PM7_LUMO_Energy_ev -4.159

PM7_COSMO_Area_square_ang 228.47

PM7_COSMO_Volue_cubic_ang 230.39

PM7_Electron_Affinity_ev 4.159

PM7_Ionization_Energy_ev 12.142

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -8.1505

PM7_Electronigativity_ev 8.1505

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 8.321514499561568

OPENEYE_Name [(4-acetamidobutylamino)-amino-methylene]ammonium

SMILES C(=O)(C)NCCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCCNC(=O)C

InChI 1/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)/p+1/fC7H17N4O/h10-11H,8-9H2/q+1

InChI_3D 1S/C7H17N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h11H,2-5,8-9H2,1H3,(H,10,12)

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11,12/E:(8,9)/F:m/E:m/rA:29nCCCCCCCN+NNNOHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;d2;s2;s1s6;s2s7;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s8;/rC:;3,5.1962,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;

Duplicates ChEBI2412_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p7.sdf

Formula	C₇H₁₇N₄O
MW	173.24
InChIKey	JMACEDIUUMWDIC-XXJZERGDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	1.1818
PSA	93.17
MR	48.8272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.73066
PM7_Total_Energy_ev	-2123.96985
PM7_Electronic_Energy_ev	-12023.30233
PM7_Dipole_Debye	13.10182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.142
PM7_LUMO_Energy_ev	-4.159
PM7_COSMO_Area_square_ang	228.47
PM7_COSMO_Volue_cubic_ang	230.39
PM7_Electron_Affinity_ev	4.159
PM7_Ionization_Energy_ev	12.142
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-8.1505
PM7_Electronigativity_ev	8.1505
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	8.321514499561568
OPENEYE_Name	[(4-acetamidobutylamino)-amino-methylene]ammonium
SMILES	C(=O)(C)NCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCNC(=O)C
InChI	1/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)/p+1/fC7H17N4O/h10-11H,8-9H2/q+1
InChI_3D	1S/C7H17N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h11H,2-5,8-9H2,1H3,(H,10,12)
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11,12/E:(8,9)/F:m/E:m/rA:29nCCCCCCCN+NNNOHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;d2;s2;s1s6;s2s7;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s8;/rC:;3,5.1962,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;
Duplicates	ChEBI2412_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2412_s0_p7.sdf