CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189271_p0 (103520)

Formula C₉H₁₈N₂O

MW 170.25

InChIKey GDFCSMCGLZFNFY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.0213

PSA 32.34

MR 50.8007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.74517

PM7_Total_Energy_ev -2016.06789

PM7_Electronic_Energy_ev -11867.07295

PM7_Dipole_Debye 4.72019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev 0.21

PM7_COSMO_Area_square_ang 233.18

PM7_COSMO_Volue_cubic_ang 243.57

PM7_Electron_Affinity_ev -0.21

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.915

PM7_Global_Hardness_ev 4.4575

PM7_Global_Softness_ev 0.2243409983174425

PM7_Chemical_Potential_ev -4.2475

PM7_Electronigativity_ev 4.2475

PM7_Back_Donation_Energy_ev -1.114375

PM7_Electrophilicity_ev 2.0236967190128996

OPENEYE_Name ~{N}-[3-(dimethylamino)propyl]-2-methyl-prop-2-enamide

SMILES C=C(C(=O)NCCCN(C)C)C

Canonical_SMILES CN(CCCNC(=O)C(=C)C)C

InChI 1/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)

AuxInfo 1/1/N:1,4,5,6,7,8,9,2,3,10,11,12/E:(3,4)/F:m/E:m/rA:30nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;s7;s7;s3s8;s5s6s9;d3;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;4,5.1962,0;2.5,6.0622,0;2,3.4641,0;1.5,2.5981,0;2.5,4.3301,0;1,1.7321,0;3,5.1962,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;4,4.6962,0;4,5.6962,0;4.5,5.1962,0;2.933,6.3122,0;2.067,5.8122,0;2.25,6.4952,0;1.567,3.7141,0;2.433,3.2141,0;1.933,2.3481,0;1.067,2.8481,0;2.933,4.0801,0;2.067,4.5801,0;.5,1.7321,0;

Duplicates ChEBI189271_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p0.sdf

Formula	C₉H₁₈N₂O
MW	170.25
InChIKey	GDFCSMCGLZFNFY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.0213
PSA	32.34
MR	50.8007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.74517
PM7_Total_Energy_ev	-2016.06789
PM7_Electronic_Energy_ev	-11867.07295
PM7_Dipole_Debye	4.72019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	0.21
PM7_COSMO_Area_square_ang	233.18
PM7_COSMO_Volue_cubic_ang	243.57
PM7_Electron_Affinity_ev	-0.21
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.915
PM7_Global_Hardness_ev	4.4575
PM7_Global_Softness_ev	0.2243409983174425
PM7_Chemical_Potential_ev	-4.2475
PM7_Electronigativity_ev	4.2475
PM7_Back_Donation_Energy_ev	-1.114375
PM7_Electrophilicity_ev	2.0236967190128996
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-2-methyl-prop-2-enamide
SMILES	C=C(C(=O)NCCCN(C)C)C
Canonical_SMILES	CN(CCCNC(=O)C(=C)C)C
InChI	1/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)
AuxInfo	1/1/N:1,4,5,6,7,8,9,2,3,10,11,12/E:(3,4)/F:m/E:m/rA:30nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;s7;s7;s3s8;s5s6s9;d3;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;4,5.1962,0;2.5,6.0622,0;2,3.4641,0;1.5,2.5981,0;2.5,4.3301,0;1,1.7321,0;3,5.1962,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;4,4.6962,0;4,5.6962,0;4.5,5.1962,0;2.933,6.3122,0;2.067,5.8122,0;2.25,6.4952,0;1.567,3.7141,0;2.433,3.2141,0;1.933,2.3481,0;1.067,2.8481,0;2.933,4.0801,0;2.067,4.5801,0;.5,1.7321,0;
Duplicates	ChEBI189271_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189271_p0.sdf