CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8480_s0_p0 (3820)

Formula C₈H₁₈N₄O

MW 186.26

InChIKey WVTOFVPEEGNUHR-GXOSLYBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 1.3577

PSA 91

MR 52.6715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.38011

PM7_Total_Energy_ev -2265.98914

PM7_Electronic_Energy_ev -13085.94532

PM7_Dipole_Debye 4.28974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev 1.294

PM7_COSMO_Area_square_ang 246.87

PM7_COSMO_Volue_cubic_ang 248.96

PM7_Electron_Affinity_ev -1.294

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 10.205

PM7_Global_Hardness_ev 5.1025

PM7_Global_Softness_ev 0.19598236158745713

PM7_Chemical_Potential_ev -3.8085

PM7_Electronigativity_ev 3.8085

PM7_Back_Donation_Energy_ev -1.275625

PM7_Electrophilicity_ev 1.4213299608035277

OPENEYE_Name ~{N}-(4-guanidinobutyl)propanamide

SMILES C(=O)(CC)NCCCCNC(=N)N

Canonical_SMILES CCC(=O)NCCCCNC(=N)N

InChI 1/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)/f/h9,11-12H,10H2

InChI_3D 1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13/E:(9,10)/F:m/rA:31nCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s6;w2;s2;s1s7;s2s8;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;/rC:;1.5,6.0622,0;-1,-1.7321,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,6.9282,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;2.5,6.9282,0;.25,6.4952,0;.25,5.6292,0;-1,.866,0;2.5,5.1962,0;

Duplicates ChEBI8480_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p0.sdf

Formula	C₈H₁₈N₄O
MW	186.26
InChIKey	WVTOFVPEEGNUHR-GXOSLYBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	1.3577
PSA	91
MR	52.6715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.38011
PM7_Total_Energy_ev	-2265.98914
PM7_Electronic_Energy_ev	-13085.94532
PM7_Dipole_Debye	4.28974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	1.294
PM7_COSMO_Area_square_ang	246.87
PM7_COSMO_Volue_cubic_ang	248.96
PM7_Electron_Affinity_ev	-1.294
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	10.205
PM7_Global_Hardness_ev	5.1025
PM7_Global_Softness_ev	0.19598236158745713
PM7_Chemical_Potential_ev	-3.8085
PM7_Electronigativity_ev	3.8085
PM7_Back_Donation_Energy_ev	-1.275625
PM7_Electrophilicity_ev	1.4213299608035277
OPENEYE_Name	~{N}-(4-guanidinobutyl)propanamide
SMILES	C(=O)(CC)NCCCCNC(=N)N
Canonical_SMILES	CCC(=O)NCCCCNC(=N)N
InChI	1/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)/f/h9,11-12H,10H2
InChI_3D	1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13/E:(9,10)/F:m/rA:31nCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s6;w2;s2;s1s7;s2s8;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;/rC:;1.5,6.0622,0;-1,-1.7321,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,6.9282,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;2.5,6.9282,0;.25,6.4952,0;.25,5.6292,0;-1,.866,0;2.5,5.1962,0;
Duplicates	ChEBI8480_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p0.sdf