CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6706_s0_p0 (2994)

Formula C₁₁H₂₁N

MW 167.29

InChIKey IMYZQPCYWPFTAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

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 2.94

logP 2.8115

PSA 12.03

MR 53.3427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.7819

PM7_Total_Energy_ev -1820.84641

PM7_Electronic_Energy_ev -12959.02801

PM7_Dipole_Debye 1.6091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev 3.209

PM7_COSMO_Area_square_ang 204.76

PM7_COSMO_Volue_cubic_ang 239.9

PM7_Electron_Affinity_ev -3.209

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 11.915

PM7_Global_Hardness_ev 5.9575

PM7_Global_Softness_ev 0.1678556441460344

PM7_Chemical_Potential_ev -2.7485

PM7_Electronigativity_ev 2.7485

PM7_Back_Donation_Energy_ev -1.489375

PM7_Electrophilicity_ev 0.6340119387326899

OPENEYE_Name (1~{S},2~{R},4~{R})-~{N},2,3,3-tetramethylnorbornan-2-amine

SMILES C1CC2CC1C(C2(C)NC)(C)C

Canonical_SMILES CN[C@]1(C)[C@H]2CC[C@@H](C1(C)C)C2

InChI 1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3

InChI_3D 1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/t8-,9+,11-/m1/s1

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,5,6,7,12/E:(1,2)/rA:33cCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5s6;s6;s6;s7;;s7s11;s1;s1;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;0,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-2.3446,-1.6485,0;-3.4816,.2981,0;-2.7417,.8424,0;-3.3477,2.8299,0;-2.3622,2.6601,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.8736,-1.8163,0;-2.8156,-1.4806,0;-2.5124,-2.1195,0;-3.5668,-.1946,0;-3.3965,.7908,0;-3.9743,.3832,0;-2.6539,.3502,0;-2.8295,1.3346,0;-3.2339,.7546,0;-3.4326,2.3371,0;-3.2628,3.3226,0;-3.8404,2.9147,0;-2.0423,3.0444,0;

Duplicates ChEBI6706_s0_p0;ChEBI6707_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p0.sdf

Formula	C₁₁H₂₁N
MW	167.29
InChIKey	IMYZQPCYWPFTAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
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	2.94
logP	2.8115
PSA	12.03
MR	53.3427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.7819
PM7_Total_Energy_ev	-1820.84641
PM7_Electronic_Energy_ev	-12959.02801
PM7_Dipole_Debye	1.6091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	3.209
PM7_COSMO_Area_square_ang	204.76
PM7_COSMO_Volue_cubic_ang	239.9
PM7_Electron_Affinity_ev	-3.209
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	11.915
PM7_Global_Hardness_ev	5.9575
PM7_Global_Softness_ev	0.1678556441460344
PM7_Chemical_Potential_ev	-2.7485
PM7_Electronigativity_ev	2.7485
PM7_Back_Donation_Energy_ev	-1.489375
PM7_Electrophilicity_ev	0.6340119387326899
OPENEYE_Name	(1~{S},2~{R},4~{R})-~{N},2,3,3-tetramethylnorbornan-2-amine
SMILES	C1CC2CC1C(C2(C)NC)(C)C
Canonical_SMILES	CN[C@]1(C)[C@H]2CC[C@@H](C1(C)C)C2
InChI	1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3
InChI_3D	1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/t8-,9+,11-/m1/s1
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,5,6,7,12/E:(1,2)/rA:33cCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5s6;s6;s6;s7;;s7s11;s1;s1;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;0,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-2.3446,-1.6485,0;-3.4816,.2981,0;-2.7417,.8424,0;-3.3477,2.8299,0;-2.3622,2.6601,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.8736,-1.8163,0;-2.8156,-1.4806,0;-2.5124,-2.1195,0;-3.5668,-.1946,0;-3.3965,.7908,0;-3.9743,.3832,0;-2.6539,.3502,0;-2.8295,1.3346,0;-3.2339,.7546,0;-3.4326,2.3371,0;-3.2628,3.3226,0;-3.8404,2.9147,0;-2.0423,3.0444,0;
Duplicates	ChEBI6706_s0_p0;ChEBI6707_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p0.sdf