CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8186_p7 (3654)

Formula C₈H₁₆NO

MW 142.22

InChIKey BKWVNPXVPQOROM-PPCFCSTANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 1.57

logP 1.1052

PSA 24.67

MR 45.3155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.79774

PM7_Total_Energy_ev -1674.23203

PM7_Electronic_Energy_ev -10140.13258

PM7_Dipole_Debye 1.78659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.293

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 174.93

PM7_COSMO_Volue_cubic_ang 189.73

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 15.293

PM7_Energy_Gap_ev 11.569

PM7_Global_Hardness_ev 5.7845

PM7_Global_Softness_ev 0.17287578874578616

PM7_Chemical_Potential_ev -9.5085

PM7_Electronigativity_ev 9.5085

PM7_Back_Donation_Energy_ev -1.446125

PM7_Electrophilicity_ev 7.814985932232691

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

SMILES C1CC2CCC(C1)([NH+]2C)O

Canonical_SMILES C[N@@H+]1[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/p+1/fC8H16NO/h9H/q+1

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

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10/F:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4s5;;s6s7s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s10;s9;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-2.4792,-.6212,0;-1.5826,4.1415,0;

Duplicates ChEBI8186_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p7.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	BKWVNPXVPQOROM-PPCFCSTANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	1.57
logP	1.1052
PSA	24.67
MR	45.3155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.79774
PM7_Total_Energy_ev	-1674.23203
PM7_Electronic_Energy_ev	-10140.13258
PM7_Dipole_Debye	1.78659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.293
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	174.93
PM7_COSMO_Volue_cubic_ang	189.73
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	15.293
PM7_Energy_Gap_ev	11.569
PM7_Global_Hardness_ev	5.7845
PM7_Global_Softness_ev	0.17287578874578616
PM7_Chemical_Potential_ev	-9.5085
PM7_Electronigativity_ev	9.5085
PM7_Back_Donation_Energy_ev	-1.446125
PM7_Electrophilicity_ev	7.814985932232691
OPENEYE_Name	(1~{S},5~{S},8~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-1-ol
SMILES	C1CC2CCC(C1)([NH+]2C)O
Canonical_SMILES	C[N@@H+]1[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/p+1/fC8H16NO/h9H/q+1
InChI_3D	1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10/F:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4s5;;s6s7s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s10;s9;/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;-2.8595,4.2911,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-2.4792,-.6212,0;-1.5826,4.1415,0;
Duplicates	ChEBI8186_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8186_p7.sdf