CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103052_s0_p7 (3162)

Formula C₈H₁₈NO

MW 144.24

InChIKey UFUVLAQFZSUWHR-BOZYBCHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

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 1.12

logP -0.5656

PSA 24.67

MR 43.7715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.97835

PM7_Total_Energy_ev -1701.27778

PM7_Electronic_Energy_ev -10265.88958

PM7_Dipole_Debye 5.14579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.645

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 189.08

PM7_COSMO_Volue_cubic_ang 203.5

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 14.645

PM7_Energy_Gap_ev 10.769

PM7_Global_Hardness_ev 5.3845

PM7_Global_Softness_ev 0.18571826539140124

PM7_Chemical_Potential_ev -9.2605

PM7_Electronigativity_ev 9.2605

PM7_Back_Donation_Energy_ev -1.346125

PM7_Electrophilicity_ev 7.963307665521404

OPENEYE_Name [(1~{S},2~{R})-2-hydroxycyclohexyl]-dimethyl-ammonium

SMILES C1CCC(C(C1)[NH+](C)C)O

Canonical_SMILES C[NH+]([C@H]1CCCC[C@H]1O)C

InChI 1/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/p+1/fC8H18NO/h9H/q+1

InChI_3D 1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)/F:m/E:m/rA:28cCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s5s7s8;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4108,2.7991,0;1.8182,4.0831,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-.9574,3.8189,0;1.0033,3.3177,0;

Duplicates CHEMBL103052_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p7.sdf

Formula	C₈H₁₈NO
MW	144.24
InChIKey	UFUVLAQFZSUWHR-BOZYBCHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
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	1.12
logP	-0.5656
PSA	24.67
MR	43.7715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.97835
PM7_Total_Energy_ev	-1701.27778
PM7_Electronic_Energy_ev	-10265.88958
PM7_Dipole_Debye	5.14579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.645
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	189.08
PM7_COSMO_Volue_cubic_ang	203.5
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	14.645
PM7_Energy_Gap_ev	10.769
PM7_Global_Hardness_ev	5.3845
PM7_Global_Softness_ev	0.18571826539140124
PM7_Chemical_Potential_ev	-9.2605
PM7_Electronigativity_ev	9.2605
PM7_Back_Donation_Energy_ev	-1.346125
PM7_Electrophilicity_ev	7.963307665521404
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxycyclohexyl]-dimethyl-ammonium
SMILES	C1CCC(C(C1)[NH+](C)C)O
Canonical_SMILES	C[NH+]([C@H]1CCCC[C@H]1O)C
InChI	1/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/p+1/fC8H18NO/h9H/q+1
InChI_3D	1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)/F:m/E:m/rA:28cCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s5s7s8;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4108,2.7991,0;1.8182,4.0831,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-.9574,3.8189,0;1.0033,3.3177,0;
Duplicates	CHEMBL103052_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p7.sdf