CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9425_s0_p0 (4287)

Formula C₁₁H₂₁NO

MW 183.29

InChIKey CRVXJVHSLVEDRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

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 1.09

logP 1.1405

PSA 23.47

MR 58.7358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.43817

PM7_Total_Energy_ev -2116.52329

PM7_Electronic_Energy_ev -14232.42187

PM7_Dipole_Debye 2.97502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 2.819

PM7_COSMO_Area_square_ang 229.4

PM7_COSMO_Volue_cubic_ang 253.73

PM7_Electron_Affinity_ev -2.819

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 11.32

PM7_Global_Hardness_ev 5.66

PM7_Global_Softness_ev 0.17667844522968199

PM7_Chemical_Potential_ev -2.841

PM7_Electronigativity_ev 2.841

PM7_Back_Donation_Energy_ev -1.415

PM7_Electrophilicity_ev 0.7130106890459363

OPENEYE_Name [(2~{R},4~{S},4~{a}~{R},7~{S},7~{a}~{R})-2,7-dimethyl-1,3,4,4~{a},5,6,7,7~{a}-octahydrocyclopenta[c]pyridin-4-yl]methanol

SMILES C1CC(C2C1C(CN(C2)C)CO)C

Canonical_SMILES OC[C@@H]1CN(C)C[C@H]2[C@H]1CC[C@@H]2C

InChI 1/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3

InChI_3D 1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1

AuxInfo 1/0/N:9,10,2,1,4,3,11,7,8,5,6,12,13/rA:34cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;;s8;s3s4s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:-.5993,-.8135,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-.5885,.8212,0;-2.4307,-.9857,0;.9328,1.6862,0;-4.1539,1.0266,0;-3.5651,-2.3183,0;-3.2892,.5243,0;-4.2133,-3.0797,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9889,-.241,0;-1.149,.2189,0;-.7888,1.2793,0;-2.1128,-1.3716,0;1.1799,1.2515,0;.6857,2.1208,0;1.3674,1.9333,0;-4.405,.5942,0;-3.9028,1.4589,0;-4.5863,1.2777,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-4.0456,-3.5508,0;

Duplicates ChEBI9425_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p0.sdf

Formula	C₁₁H₂₁NO
MW	183.29
InChIKey	CRVXJVHSLVEDRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
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	1.09
logP	1.1405
PSA	23.47
MR	58.7358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.43817
PM7_Total_Energy_ev	-2116.52329
PM7_Electronic_Energy_ev	-14232.42187
PM7_Dipole_Debye	2.97502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	2.819
PM7_COSMO_Area_square_ang	229.4
PM7_COSMO_Volue_cubic_ang	253.73
PM7_Electron_Affinity_ev	-2.819
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	11.32
PM7_Global_Hardness_ev	5.66
PM7_Global_Softness_ev	0.17667844522968199
PM7_Chemical_Potential_ev	-2.841
PM7_Electronigativity_ev	2.841
PM7_Back_Donation_Energy_ev	-1.415
PM7_Electrophilicity_ev	0.7130106890459363
OPENEYE_Name	[(2~{R},4~{S},4~{a}~{R},7~{S},7~{a}~{R})-2,7-dimethyl-1,3,4,4~{a},5,6,7,7~{a}-octahydrocyclopenta[c]pyridin-4-yl]methanol
SMILES	C1CC(C2C1C(CN(C2)C)CO)C
Canonical_SMILES	OC[C@@H]1CN(C)C[C@H]2[C@H]1CC[C@@H]2C
InChI	1/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3
InChI_3D	1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1
AuxInfo	1/0/N:9,10,2,1,4,3,11,7,8,5,6,12,13/rA:34cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;;s8;s3s4s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:-.5993,-.8135,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-.5885,.8212,0;-2.4307,-.9857,0;.9328,1.6862,0;-4.1539,1.0266,0;-3.5651,-2.3183,0;-3.2892,.5243,0;-4.2133,-3.0797,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9889,-.241,0;-1.149,.2189,0;-.7888,1.2793,0;-2.1128,-1.3716,0;1.1799,1.2515,0;.6857,2.1208,0;1.3674,1.9333,0;-4.405,.5942,0;-3.9028,1.4589,0;-4.5863,1.2777,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-4.0456,-3.5508,0;
Duplicates	ChEBI9425_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p0.sdf