CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9360_p7 (4246)

Formula C₈H₁₄NO

MW 140.2

InChIKey XMJAZPFSQQKHEG-QRARZPDZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.5352

PSA 24.67

MR 44.8035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.61586

PM7_Total_Energy_ev -1646.20687

PM7_Electronic_Energy_ev -9231.57105

PM7_Dipole_Debye 4.12453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.017

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 178.82

PM7_COSMO_Volue_cubic_ang 184.46

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 14.017

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -8.909

PM7_Electronigativity_ev 8.909

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 7.769213097102584

OPENEYE_Name [(4~{R},8~{S})-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methanol

SMILES C1=C(C2CCC[NH+]2C1)CO

Canonical_SMILES OCC1=CC[N@@H+]2[C@H]1CCC2

InChI 1/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/p+1/fC8H14NO/h9H/q+1

InChI_3D 1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:4,5,1,6,3,8,2,7,9,10/F:m/rA:24cCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2s5;s2;s3s6s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s9;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;.2704,1.762,0;1.5417,-.4924,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-.2044,1.6051,0;.7451,1.9189,0;-.533,2.813,0;1.1358,-.2005,0;

Duplicates ChEBI9360_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p7.sdf

Formula	C₈H₁₄NO
MW	140.2
InChIKey	XMJAZPFSQQKHEG-QRARZPDZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.5352
PSA	24.67
MR	44.8035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.61586
PM7_Total_Energy_ev	-1646.20687
PM7_Electronic_Energy_ev	-9231.57105
PM7_Dipole_Debye	4.12453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.017
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	178.82
PM7_COSMO_Volue_cubic_ang	184.46
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	14.017
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-8.909
PM7_Electronigativity_ev	8.909
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	7.769213097102584
OPENEYE_Name	[(4~{R},8~{S})-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methanol
SMILES	C1=C(C2CCC[NH+]2C1)CO
Canonical_SMILES	OCC1=CC[N@@H+]2[C@H]1CCC2
InChI	1/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/p+1/fC8H14NO/h9H/q+1
InChI_3D	1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:4,5,1,6,3,8,2,7,9,10/F:m/rA:24cCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2s5;s2;s3s6s7;s8;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s9;/rC:;.5841,.8125,0;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;.2704,1.762,0;1.5417,-.4924,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-.2044,1.6051,0;.7451,1.9189,0;-.533,2.813,0;1.1358,-.2005,0;
Duplicates	ChEBI9360_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9360_p7.sdf