CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18961_p7 (7071)

Formula C₇H₁₆N₂

MW 128.22

InChIKey IWGWVCORJJKREY-ZBQNGTJXNA-O

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP -0.5457

PSA 40

MR 45.6821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 373.76572

PM7_Total_Energy_ev -1431.8286

PM7_Electronic_Energy_ev -7887.98071

PM7_Dipole_Debye 11.61613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.539

PM7_LUMO_Energy_ev -8.081

PM7_COSMO_Area_square_ang 188.41

PM7_COSMO_Volue_cubic_ang 184.75

PM7_Electron_Affinity_ev 8.081

PM7_Ionization_Energy_ev 18.539

PM7_Energy_Gap_ev 10.458

PM7_Global_Hardness_ev 5.229

PM7_Global_Softness_ev 0.19124115509657677

PM7_Chemical_Potential_ev -13.31

PM7_Electronigativity_ev 13.31

PM7_Back_Donation_Energy_ev -1.30725

PM7_Electrophilicity_ev 16.939768598202335

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

SMILES C1=[N+](CCC1)CCC[NH3+]

Canonical_SMILES [NH3+]CCC[N]1=CCCC1

InChI 1/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1/p+1/fC7H16N2/h8H/q+2

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

AuxInfo 1/1/N:2,3,5,7,1,4,6,9,8/F:m/CRV:9+1/rA:25nCCCCCCCN+N+HHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s5;d1s4s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;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;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9947,5.5434,0;-.0053,5.5418,0;.4939,6.0426,0;

Duplicates ChEBI18961_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p7.sdf

Formula	C₇H₁₆N₂
MW	128.22
InChIKey	IWGWVCORJJKREY-ZBQNGTJXNA-O
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	-0.5457
PSA	40
MR	45.6821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	373.76572
PM7_Total_Energy_ev	-1431.8286
PM7_Electronic_Energy_ev	-7887.98071
PM7_Dipole_Debye	11.61613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.539
PM7_LUMO_Energy_ev	-8.081
PM7_COSMO_Area_square_ang	188.41
PM7_COSMO_Volue_cubic_ang	184.75
PM7_Electron_Affinity_ev	8.081
PM7_Ionization_Energy_ev	18.539
PM7_Energy_Gap_ev	10.458
PM7_Global_Hardness_ev	5.229
PM7_Global_Softness_ev	0.19124115509657677
PM7_Chemical_Potential_ev	-13.31
PM7_Electronigativity_ev	13.31
PM7_Back_Donation_Energy_ev	-1.30725
PM7_Electrophilicity_ev	16.939768598202335
OPENEYE_Name	3-(3,4-dihydro-2~{H}-pyrrol-1-ium-1-yl)propylammonium
SMILES	C1=[N+](CCC1)CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[N]1=CCCC1
InChI	1/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1/p+1/fC7H16N2/h8H/q+2
InChI_3D	1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/p+1
AuxInfo	1/1/N:2,3,5,7,1,4,6,9,8/F:m/CRV:9+1/rA:25nCCCCCCCN+N+HHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s5;d1s4s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;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;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9947,5.5434,0;-.0053,5.5418,0;.4939,6.0426,0;
Duplicates	ChEBI18961_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18961_p7.sdf