CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2618_p7 (701)

Formula C₁₀H₁₈N

MW 152.26

InChIKey DKNWSYNQZKUICI-IFTCQQCTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.1971

PSA 27.64

MR 47.8451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.67012

PM7_Total_Energy_ev -1652.20524

PM7_Electronic_Energy_ev -11169.97784

PM7_Dipole_Debye 9.42444

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -14.149

PM7_LUMO_Energy_ev -3.403

PM7_COSMO_Area_square_ang 180.91

PM7_COSMO_Volue_cubic_ang 203.34

PM7_Electron_Affinity_ev 3.403

PM7_Ionization_Energy_ev 14.149

PM7_Energy_Gap_ev 10.746

PM7_Global_Hardness_ev 5.373

PM7_Global_Softness_ev 0.18611576400521124

PM7_Chemical_Potential_ev -8.776

PM7_Electronigativity_ev 8.776

PM7_Back_Donation_Energy_ev -1.34325

PM7_Electrophilicity_ev 7.167148334263912

OPENEYE_Name 1-adamantylammonium

SMILES C1C2CC3CC1CC(C2)(C3)[NH3+]

Canonical_SMILES [NH3+][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/fC10H18N/h11H/q+1

InChI_3D 1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/t7-,8+,9-,10-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:29nCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;

Duplicates ChEBI2618_p7;ChEBI2619_m1;ChEBI48320;ChEBI78351_m1_p7;ChEBI78351_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p7.sdf

Formula	C₁₀H₁₈N
MW	152.26
InChIKey	DKNWSYNQZKUICI-IFTCQQCTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.1971
PSA	27.64
MR	47.8451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.67012
PM7_Total_Energy_ev	-1652.20524
PM7_Electronic_Energy_ev	-11169.97784
PM7_Dipole_Debye	9.42444
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-14.149
PM7_LUMO_Energy_ev	-3.403
PM7_COSMO_Area_square_ang	180.91
PM7_COSMO_Volue_cubic_ang	203.34
PM7_Electron_Affinity_ev	3.403
PM7_Ionization_Energy_ev	14.149
PM7_Energy_Gap_ev	10.746
PM7_Global_Hardness_ev	5.373
PM7_Global_Softness_ev	0.18611576400521124
PM7_Chemical_Potential_ev	-8.776
PM7_Electronigativity_ev	8.776
PM7_Back_Donation_Energy_ev	-1.34325
PM7_Electrophilicity_ev	7.167148334263912
OPENEYE_Name	1-adamantylammonium
SMILES	C1C2CC3CC1CC(C2)(C3)[NH3+]
Canonical_SMILES	[NH3+][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/fC10H18N/h11H/q+1
InChI_3D	1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/t7-,8+,9-,10-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:29nCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;
Duplicates	ChEBI2618_p7;ChEBI2619_m1;ChEBI48320;ChEBI78351_m1_p7;ChEBI78351_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p7.sdf