CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6706_s0_p7 (2995)

Formula C₁₁H₂₂N

MW 168.3

InChIKey IMYZQPCYWPFTAG-UCVXLANMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 1.3944

PSA 16.61

MR 54.6004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.44977

PM7_Total_Energy_ev -1828.2136

PM7_Electronic_Energy_ev -13277.27102

PM7_Dipole_Debye 6.8232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.429

PM7_LUMO_Energy_ev -3.527

PM7_COSMO_Area_square_ang 206.34

PM7_COSMO_Volue_cubic_ang 242.61

PM7_Electron_Affinity_ev 3.527

PM7_Ionization_Energy_ev 14.429

PM7_Energy_Gap_ev 10.902

PM7_Global_Hardness_ev 5.451

PM7_Global_Softness_ev 0.183452577508714

PM7_Chemical_Potential_ev -8.978

PM7_Electronigativity_ev 8.978

PM7_Back_Donation_Energy_ev -1.36275

PM7_Electrophilicity_ev 7.393550174279949

OPENEYE_Name methyl-[(1~{S},2~{R},4~{R})-2,3,3-trimethylnorbornan-2-yl]ammonium

SMILES C1CC2CC1C(C2(C)[NH2+]C)(C)C

Canonical_SMILES C[NH2+][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/p+1/fC11H22N/h12H/q+1

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/p+1/t8-,9+,11-/m1/s1

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,5,6,7,12/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;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;-2.7079,3.5984,0;-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;-3.1771,3.4256,0;-2.2387,3.7713,0;-2.8808,4.0676,0;-2.8314,2.4872,0;-1.893,2.833,0;

Duplicates ChEBI6706_s0_p7;ChEBI6707_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p7.sdf

Formula	C₁₁H₂₂N
MW	168.3
InChIKey	IMYZQPCYWPFTAG-UCVXLANMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	1.3944
PSA	16.61
MR	54.6004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.44977
PM7_Total_Energy_ev	-1828.2136
PM7_Electronic_Energy_ev	-13277.27102
PM7_Dipole_Debye	6.8232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.429
PM7_LUMO_Energy_ev	-3.527
PM7_COSMO_Area_square_ang	206.34
PM7_COSMO_Volue_cubic_ang	242.61
PM7_Electron_Affinity_ev	3.527
PM7_Ionization_Energy_ev	14.429
PM7_Energy_Gap_ev	10.902
PM7_Global_Hardness_ev	5.451
PM7_Global_Softness_ev	0.183452577508714
PM7_Chemical_Potential_ev	-8.978
PM7_Electronigativity_ev	8.978
PM7_Back_Donation_Energy_ev	-1.36275
PM7_Electrophilicity_ev	7.393550174279949
OPENEYE_Name	methyl-[(1~{S},2~{R},4~{R})-2,3,3-trimethylnorbornan-2-yl]ammonium
SMILES	C1CC2CC1C(C2(C)[NH2+]C)(C)C
Canonical_SMILES	C[NH2+][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/p+1/fC11H22N/h12H/q+1
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/p+1/t8-,9+,11-/m1/s1
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,5,6,7,12/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;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;-2.7079,3.5984,0;-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;-3.1771,3.4256,0;-2.2387,3.7713,0;-2.8808,4.0676,0;-2.8314,2.4872,0;-1.893,2.833,0;
Duplicates	ChEBI6706_s0_p7;ChEBI6707_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6706_s0_p7.sdf