CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8480_s0_p7 (3821)

Formula C₈H₁₉N₄O

MW 187.26

InChIKey WVTOFVPEEGNUHR-WLBYXMKONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

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 -0.95

logP 1.5719

PSA 93.17

MR 53.6342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.61771

PM7_Total_Energy_ev -2273.8868

PM7_Electronic_Energy_ev -13544.26008

PM7_Dipole_Debye 14.43478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.068

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 246.66

PM7_COSMO_Volue_cubic_ang 250.5

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 12.068

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -8.107

PM7_Electronigativity_ev 8.107

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 8.29632024741227

OPENEYE_Name [amino-[4-(propanoylamino)butylamino]methylene]ammonium

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

Canonical_SMILES CCC(=O)NCCCCNC(=[NH2])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)/p+1/fC8H19N4O/h11-12H,9-10H2/q+1

InChI_3D 1S/C8H19N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h12H,2-6,9-10H2,1H3,(H,11,13)

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13/E:(9,10)/F:m/E:m/rA:32nCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s6;d2;s2;s1s7;s2s8;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s9;/rC:;3,5.1962,0;-1,-1.7321,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;3.5,4.3301,0;3.5,6.0622,0;-.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;.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 ChEBI8480_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p7.sdf

Formula	C₈H₁₉N₄O
MW	187.26
InChIKey	WVTOFVPEEGNUHR-WLBYXMKONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
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	-0.95
logP	1.5719
PSA	93.17
MR	53.6342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.61771
PM7_Total_Energy_ev	-2273.8868
PM7_Electronic_Energy_ev	-13544.26008
PM7_Dipole_Debye	14.43478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.068
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	246.66
PM7_COSMO_Volue_cubic_ang	250.5
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	12.068
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-8.107
PM7_Electronigativity_ev	8.107
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	8.29632024741227
OPENEYE_Name	[amino-[4-(propanoylamino)butylamino]methylene]ammonium
SMILES	C(=O)(CC)NCCCCNC(=[NH2+])N
Canonical_SMILES	CCC(=O)NCCCCNC(=[NH2])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)/p+1/fC8H19N4O/h11-12H,9-10H2/q+1
InChI_3D	1S/C8H19N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h12H,2-6,9-10H2,1H3,(H,11,13)
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13/E:(9,10)/F:m/E:m/rA:32nCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s6;d2;s2;s1s7;s2s8;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s9;/rC:;3,5.1962,0;-1,-1.7321,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;3.5,4.3301,0;3.5,6.0622,0;-.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;.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	ChEBI8480_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8480_s0_p7.sdf