CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06714_s0_p0 (6042)

Formula C₁₀H₂₁N

MW 155.28

InChIKey JCRIVQIOJSSCQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 2.9556

PSA 12.03

MR 50.8717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.03197

PM7_Total_Energy_ev -1698.85703

PM7_Electronic_Energy_ev -10927.26716

PM7_Dipole_Debye 1.83148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev 3.299

PM7_COSMO_Area_square_ang 218.2

PM7_COSMO_Volue_cubic_ang 234.49

PM7_Electron_Affinity_ev -3.299

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 12.165

PM7_Global_Hardness_ev 6.0825

PM7_Global_Softness_ev 0.16440608302507193

PM7_Chemical_Potential_ev -2.7835

PM7_Electronigativity_ev 2.7835

PM7_Back_Donation_Energy_ev -1.520625

PM7_Electrophilicity_ev 0.6368986642005754

OPENEYE_Name (2~{S})-1-cyclohexyl-~{N}-methyl-propan-2-amine

SMILES C1CCC(CC1)CC(C)NC

Canonical_SMILES CN[C@H](CC1CCCCC1)C

InChI 1/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3

InChI_3D 1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/rA:32cCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;s7s9;s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.1826,5.7423,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-1.007,4.7578,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-.6904,5.8301,0;-1.6748,5.6545,0;-1.2704,6.2345,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-.5368,4.5877,0;

Duplicates DB06714_s0_p0;DB09001_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p0.sdf

Formula	C₁₀H₂₁N
MW	155.28
InChIKey	JCRIVQIOJSSCQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	2.9556
PSA	12.03
MR	50.8717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.03197
PM7_Total_Energy_ev	-1698.85703
PM7_Electronic_Energy_ev	-10927.26716
PM7_Dipole_Debye	1.83148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	3.299
PM7_COSMO_Area_square_ang	218.2
PM7_COSMO_Volue_cubic_ang	234.49
PM7_Electron_Affinity_ev	-3.299
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	12.165
PM7_Global_Hardness_ev	6.0825
PM7_Global_Softness_ev	0.16440608302507193
PM7_Chemical_Potential_ev	-2.7835
PM7_Electronigativity_ev	2.7835
PM7_Back_Donation_Energy_ev	-1.520625
PM7_Electrophilicity_ev	0.6368986642005754
OPENEYE_Name	(2~{S})-1-cyclohexyl-~{N}-methyl-propan-2-amine
SMILES	C1CCC(CC1)CC(C)NC
Canonical_SMILES	CN[C@H](CC1CCCCC1)C
InChI	1/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3
InChI_3D	1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/rA:32cCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;s7s9;s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.1826,5.7423,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-1.007,4.7578,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-.6904,5.8301,0;-1.6748,5.6545,0;-1.2704,6.2345,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-.5368,4.5877,0;
Duplicates	DB06714_s0_p0;DB09001_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p0.sdf