CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18961_p0 (7070)

Formula C₇H₁₅N₂

MW 127.21

InChIKey IWGWVCORJJKREY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.8714

PSA 38.38

MR 44.4244

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.60327

PM7_Total_Energy_ev -1427.83268

PM7_Electronic_Energy_ev -7704.87979

PM7_Dipole_Debye 5.40908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.569

PM7_LUMO_Energy_ev -5.253

PM7_COSMO_Area_square_ang 184.77

PM7_COSMO_Volue_cubic_ang 181.65

PM7_Electron_Affinity_ev 5.253

PM7_Ionization_Energy_ev 12.569

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -8.911

PM7_Electronigativity_ev 8.911

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 10.853734417714598

OPENEYE_Name 3-(3,4-dihydro-2~{H}-pyrrol-1-ium-1-yl)propan-1-amine

SMILES C1=[N+](CCC1)CCCN

Canonical_SMILES NCCC[N]1=CCCC1

InChI 1/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1

InChI_3D 1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2

AuxInfo 1/0/N:2,3,5,7,1,4,6,9,8/CRV:9+1/rA:24nCCCCCCCN+NHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s5;d1s4s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;.0613,5.7919,0;.9273,5.7933,0;

Duplicates ChEBI18961_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p0.sdf

Formula	C₇H₁₅N₂
MW	127.21
InChIKey	IWGWVCORJJKREY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.8714
PSA	38.38
MR	44.4244
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.60327
PM7_Total_Energy_ev	-1427.83268
PM7_Electronic_Energy_ev	-7704.87979
PM7_Dipole_Debye	5.40908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.569
PM7_LUMO_Energy_ev	-5.253
PM7_COSMO_Area_square_ang	184.77
PM7_COSMO_Volue_cubic_ang	181.65
PM7_Electron_Affinity_ev	5.253
PM7_Ionization_Energy_ev	12.569
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-8.911
PM7_Electronigativity_ev	8.911
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	10.853734417714598
OPENEYE_Name	3-(3,4-dihydro-2~{H}-pyrrol-1-ium-1-yl)propan-1-amine
SMILES	C1=[N+](CCC1)CCCN
Canonical_SMILES	NCCC[N]1=CCCC1
InChI	1/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1
InChI_3D	1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2
AuxInfo	1/0/N:2,3,5,7,1,4,6,9,8/CRV:9+1/rA:24nCCCCCCCN+NHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s5;d1s4s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;.0613,5.7919,0;.9273,5.7933,0;
Duplicates	ChEBI18961_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p0.sdf