CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183797_p0 (98582)

Formula C₇H₁₆N₂O

MW 144.22

InChIKey MMMHAACFRAVQHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.9951

PSA 55.12

MR 41.4721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.75233

PM7_Total_Energy_ev -1743.27675

PM7_Electronic_Energy_ev -8809.07882

PM7_Dipole_Debye 4.0372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 211.33

PM7_COSMO_Volue_cubic_ang 203.42

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 9.714

PM7_Global_Hardness_ev 4.857

PM7_Global_Softness_ev 0.20588840848260243

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.21425

PM7_Electrophilicity_ev 1.9659151739757053

OPENEYE_Name 3-(4-aminobutylamino)propanal

SMILES C(=O)CCNCCCCN

Canonical_SMILES NCCCCNCCC=O

InChI 1/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2

InChI_3D 1S/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2

AuxInfo 1/0/N:3,4,2,6,7,5,1,8,9,10/rA:26nCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;s6;s5s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;0,-5.1962,0;-.5,-4.3301,0;-1,-1.7321,0;.5,-6.0622,0;-1,-3.4641,0;1,-6.9282,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;.433,-4.9462,0;-.433,-5.4462,0;-.933,-4.5801,0;-.067,-4.0801,0;-.567,-1.9821,0;-1.433,-1.4821,0;.933,-5.8122,0;.067,-6.3122,0;-1.433,-3.7141,0;-.567,-3.2141,0;1.5,-6.9282,0;.75,-7.3612,0;-2,-2.5981,0;

Duplicates ChEBI183797_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183797_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183797_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183797_p0.sdf

Formula	C₇H₁₆N₂O
MW	144.22
InChIKey	MMMHAACFRAVQHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.9951
PSA	55.12
MR	41.4721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.75233
PM7_Total_Energy_ev	-1743.27675
PM7_Electronic_Energy_ev	-8809.07882
PM7_Dipole_Debye	4.0372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	211.33
PM7_COSMO_Volue_cubic_ang	203.42
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	9.714
PM7_Global_Hardness_ev	4.857
PM7_Global_Softness_ev	0.20588840848260243
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.21425
PM7_Electrophilicity_ev	1.9659151739757053
OPENEYE_Name	3-(4-aminobutylamino)propanal
SMILES	C(=O)CCNCCCCN
Canonical_SMILES	NCCCCNCCC=O
InChI	1/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2
InChI_3D	1S/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2
AuxInfo	1/0/N:3,4,2,6,7,5,1,8,9,10/rA:26nCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s4;s6;s5s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;0,-5.1962,0;-.5,-4.3301,0;-1,-1.7321,0;.5,-6.0622,0;-1,-3.4641,0;1,-6.9282,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;.433,-4.9462,0;-.433,-5.4462,0;-.933,-4.5801,0;-.067,-4.0801,0;-.567,-1.9821,0;-1.433,-1.4821,0;.933,-5.8122,0;.067,-6.3122,0;-1.433,-3.7141,0;-.567,-3.2141,0;1.5,-6.9282,0;.75,-7.3612,0;-2,-2.5981,0;
Duplicates	ChEBI183797_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183797_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183797_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183797_p0.sdf