CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17927_p0 (6716)

Formula C₉H₂₁N₃O

MW 187.28

InChIKey MQTAVJHICJWXBR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.3232

PSA 67.15

MR 53.8878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.82154

PM7_Total_Energy_ev -2243.59086

PM7_Electronic_Energy_ev -13292.76214

PM7_Dipole_Debye 4.18717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev 1.531

PM7_COSMO_Area_square_ang 261.16

PM7_COSMO_Volue_cubic_ang 265.66

PM7_Electron_Affinity_ev -1.531

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 10.726

PM7_Global_Hardness_ev 5.363

PM7_Global_Softness_ev 0.18646280067126608

PM7_Chemical_Potential_ev -3.832

PM7_Electronigativity_ev 3.832

PM7_Back_Donation_Energy_ev -1.34075

PM7_Electrophilicity_ev 1.3690307663621109

OPENEYE_Name ~{N}-[3-(4-aminobutylamino)propyl]acetamide

SMILES C(=O)(C)NCCCNCCCCN

Canonical_SMILES NCCCCNCCCNC(=O)C

InChI 1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/F:m/rA:34nCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3;s4;s5;s5;s6;s1s8;s7s9;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-1.5,.866,0;-3.5,.866,0;-7,-3.4641,0;-.5,.866,0;-4.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-7.5,-3.4641,0;-6.75,-3.8971,0;-.25,1.299,0;-4.75,1.299,0;

Duplicates ChEBI17927_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p0.sdf

Formula	C₉H₂₁N₃O
MW	187.28
InChIKey	MQTAVJHICJWXBR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.3232
PSA	67.15
MR	53.8878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.82154
PM7_Total_Energy_ev	-2243.59086
PM7_Electronic_Energy_ev	-13292.76214
PM7_Dipole_Debye	4.18717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	1.531
PM7_COSMO_Area_square_ang	261.16
PM7_COSMO_Volue_cubic_ang	265.66
PM7_Electron_Affinity_ev	-1.531
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	10.726
PM7_Global_Hardness_ev	5.363
PM7_Global_Softness_ev	0.18646280067126608
PM7_Chemical_Potential_ev	-3.832
PM7_Electronigativity_ev	3.832
PM7_Back_Donation_Energy_ev	-1.34075
PM7_Electrophilicity_ev	1.3690307663621109
OPENEYE_Name	~{N}-[3-(4-aminobutylamino)propyl]acetamide
SMILES	C(=O)(C)NCCCNCCCCN
Canonical_SMILES	NCCCCNCCCNC(=O)C
InChI	1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/F:m/rA:34nCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3;s4;s5;s5;s6;s1s8;s7s9;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-1.5,.866,0;-3.5,.866,0;-7,-3.4641,0;-.5,.866,0;-4.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-7.5,-3.4641,0;-6.75,-3.8971,0;-.25,1.299,0;-4.75,1.299,0;
Duplicates	ChEBI17927_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17927_p0.sdf