CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27911_p0 (7908)

Formula C₉H₂₁N₃O

MW 187.28

InChIKey FONIWJIDLJEJTL-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 -63.66977

PM7_Total_Energy_ev -2243.68338

PM7_Electronic_Energy_ev -13141.48008

PM7_Dipole_Debye 4.18873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev 1.422

PM7_COSMO_Area_square_ang 263.31

PM7_COSMO_Volue_cubic_ang 263.58

PM7_Electron_Affinity_ev -1.422

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 10.618

PM7_Global_Hardness_ev 5.309

PM7_Global_Softness_ev 0.1883593897155773

PM7_Chemical_Potential_ev -3.887

PM7_Electronigativity_ev 3.887

PM7_Back_Donation_Energy_ev -1.32725

PM7_Electrophilicity_ev 1.4229392540968167

OPENEYE_Name ~{N}-[4-(3-aminopropylamino)butyl]acetamide

SMILES C(=O)(C)NCCCCNCCCN

Canonical_SMILES NCCCNCCCCNC(=O)C

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

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

AuxInfo 1/1/N:2,4,3,5,8,7,9,6,1,10,12,11,13/F:m/rA:34nCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3;s4;s5;s5;s8;s1s6;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;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;0,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;

Duplicates ChEBI27911_p0;ChEBI180979_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27911_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27911_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27911_p0.sdf

Formula	C₉H₂₁N₃O
MW	187.28
InChIKey	FONIWJIDLJEJTL-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	-63.66977
PM7_Total_Energy_ev	-2243.68338
PM7_Electronic_Energy_ev	-13141.48008
PM7_Dipole_Debye	4.18873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	1.422
PM7_COSMO_Area_square_ang	263.31
PM7_COSMO_Volue_cubic_ang	263.58
PM7_Electron_Affinity_ev	-1.422
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	10.618
PM7_Global_Hardness_ev	5.309
PM7_Global_Softness_ev	0.1883593897155773
PM7_Chemical_Potential_ev	-3.887
PM7_Electronigativity_ev	3.887
PM7_Back_Donation_Energy_ev	-1.32725
PM7_Electrophilicity_ev	1.4229392540968167
OPENEYE_Name	~{N}-[4-(3-aminopropylamino)butyl]acetamide
SMILES	C(=O)(C)NCCCCNCCCN
Canonical_SMILES	NCCCNCCCCNC(=O)C
InChI	1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
AuxInfo	1/1/N:2,4,3,5,8,7,9,6,1,10,12,11,13/F:m/rA:34nCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3;s4;s5;s5;s8;s1s6;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;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;0,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;
Duplicates	ChEBI27911_p0;ChEBI180979_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27911_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27911_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27911_p0.sdf