CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48702_p7 (14096)

Formula C₉H₁₈NO

MW 156.25

InChIKey DATGBSBEMJWBMW-KXBMQJCFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

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 0.77

logP 1.0052

PSA 24.67

MR 50.0845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.75226

PM7_Total_Energy_ev -1824.00788

PM7_Electronic_Energy_ev -11310.13046

PM7_Dipole_Debye 5.45371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.772

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 196.65

PM7_COSMO_Volue_cubic_ang 211.93

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 13.772

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -8.729

PM7_Electronigativity_ev 8.729

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 7.554574757089035

OPENEYE_Name [(4~{R},8~{R},8~{a}~{S})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-8-yl]methanol

SMILES C1CC(C2CCC[NH+]2C1)CO

Canonical_SMILES OC[C@@H]1CCC[N@H+]2[C@H]1CCC2

InChI 1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/p+1/fC9H18NO/h10H/q+1

InChI_3D 1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11/F:m/rA:29cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4s7;s7;s5s6s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s10;/rC:;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.2561,-2.8449,0;1.736,0,0;-.8985,-3.6113,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;-.1701,-1.476,0;-.4925,-.9194,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;1.3035,-.7562,0;.1271,-3.1661,0;-.6393,-2.5237,0;-.7272,-4.0811,0;2.1405,-.2939,0;

Duplicates ChEBI48702_p7;ChEBI48704_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p7.sdf

Formula	C₉H₁₈NO
MW	156.25
InChIKey	DATGBSBEMJWBMW-KXBMQJCFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
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	0.77
logP	1.0052
PSA	24.67
MR	50.0845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.75226
PM7_Total_Energy_ev	-1824.00788
PM7_Electronic_Energy_ev	-11310.13046
PM7_Dipole_Debye	5.45371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.772
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	196.65
PM7_COSMO_Volue_cubic_ang	211.93
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	13.772
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-8.729
PM7_Electronigativity_ev	8.729
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	7.554574757089035
OPENEYE_Name	[(4~{R},8~{R},8~{a}~{S})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-8-yl]methanol
SMILES	C1CC(C2CCC[NH+]2C1)CO
Canonical_SMILES	OC[C@@H]1CCC[N@H+]2[C@H]1CCC2
InChI	1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/p+1/fC9H18NO/h10H/q+1
InChI_3D	1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11/F:m/rA:29cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4s7;s7;s5s6s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s11;s10;/rC:;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.2561,-2.8449,0;1.736,0,0;-.8985,-3.6113,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;-.1701,-1.476,0;-.4925,-.9194,0;3.1268,-1.5684,0;2.4904,-1.7752,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;1.3035,-.7562,0;.1271,-3.1661,0;-.6393,-2.5237,0;-.7272,-4.0811,0;2.1405,-.2939,0;
Duplicates	ChEBI48702_p7;ChEBI48704_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48702_p7.sdf