CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8186_p0 (3653)

Formula C₈H₁₅NO

MW 141.21

InChIKey BKWVNPXVPQOROM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 0.891

PSA 23.47

MR 44.3528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.70045

PM7_Total_Energy_ev -1666.91681

PM7_Electronic_Energy_ev -9850.73639

PM7_Dipole_Debye 2.76478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev 2.622

PM7_COSMO_Area_square_ang 172.56

PM7_COSMO_Volue_cubic_ang 185.61

PM7_Electron_Affinity_ev -2.622

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 11.447

PM7_Global_Hardness_ev 5.7235

PM7_Global_Softness_ev 0.1747182667947934

PM7_Chemical_Potential_ev -3.1015

PM7_Electronigativity_ev 3.1015

PM7_Back_Donation_Energy_ev -1.430875

PM7_Electrophilicity_ev 0.8403339084476282

OPENEYE_Name (1~{S},5~{S},8~{R})-8-methyl-8-azabicyclo[3.2.1]octan-1-ol

SMILES C1CC2CCC(C1)(N2C)O

Canonical_SMILES CN1[C@H]2CCC[C@]1(O)CC2

InChI 1/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3

InChI_3D 1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/t7-,8-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4s5;;s6s7s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s10;/rC:;-.3508,1.7098,0;-3.2953,1.6952,0;-.8184,.9864,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;-2.0575,-.3526,0;.4938,-.0786,0;-.2476,-.4344,0;-.2115,2.19,0;.1488,1.6898,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-.8993,.493,0;-1.2438,.7236,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-2.4792,-.6212,0;

Duplicates ChEBI8186_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p0.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	BKWVNPXVPQOROM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	0.891
PSA	23.47
MR	44.3528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.70045
PM7_Total_Energy_ev	-1666.91681
PM7_Electronic_Energy_ev	-9850.73639
PM7_Dipole_Debye	2.76478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	2.622
PM7_COSMO_Area_square_ang	172.56
PM7_COSMO_Volue_cubic_ang	185.61
PM7_Electron_Affinity_ev	-2.622
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	11.447
PM7_Global_Hardness_ev	5.7235
PM7_Global_Softness_ev	0.1747182667947934
PM7_Chemical_Potential_ev	-3.1015
PM7_Electronigativity_ev	3.1015
PM7_Back_Donation_Energy_ev	-1.430875
PM7_Electrophilicity_ev	0.8403339084476282
OPENEYE_Name	(1~{S},5~{S},8~{R})-8-methyl-8-azabicyclo[3.2.1]octan-1-ol
SMILES	C1CC2CCC(C1)(N2C)O
Canonical_SMILES	CN1[C@H]2CCC[C@]1(O)CC2
InChI	1/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3
InChI_3D	1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/t7-,8-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4s5;;s6s7s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s10;/rC:;-.3508,1.7098,0;-3.2953,1.6952,0;-.8184,.9864,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;-2.0575,-.3526,0;.4938,-.0786,0;-.2476,-.4344,0;-.2115,2.19,0;.1488,1.6898,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-.8993,.493,0;-1.2438,.7236,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-2.4792,-.6212,0;
Duplicates	ChEBI8186_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p0.sdf