CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2618_p0 (700)

Formula C₁₀H₁₇N

MW 151.25

InChIKey DKNWSYNQZKUICI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.6142

PSA 26.02

MR 46.5874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.56843

PM7_Total_Energy_ev -1645.05364

PM7_Electronic_Energy_ev -10890.31842

PM7_Dipole_Debye 1.94596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev 3.461

PM7_COSMO_Area_square_ang 179.35

PM7_COSMO_Volue_cubic_ang 201.25

PM7_Electron_Affinity_ev -3.461

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 12.821

PM7_Global_Hardness_ev 6.4105

PM7_Global_Softness_ev 0.15599407222525544

PM7_Chemical_Potential_ev -2.9495

PM7_Electronigativity_ev 2.9495

PM7_Back_Donation_Energy_ev -1.602625

PM7_Electrophilicity_ev 0.6785391350128696

OPENEYE_Name adamantan-1-amine

SMILES C1C2CC3CC1CC(C2)(C3)N

Canonical_SMILES N[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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(7,8,9)/rA:28nCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;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;1.3942,3.5536,0;2.26,3.5311,0;

Duplicates ChEBI2618_p0;ChEBI78351_m1_p0;ChEBI78351_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p0.sdf

Formula	C₁₀H₁₇N
MW	151.25
InChIKey	DKNWSYNQZKUICI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.6142
PSA	26.02
MR	46.5874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.56843
PM7_Total_Energy_ev	-1645.05364
PM7_Electronic_Energy_ev	-10890.31842
PM7_Dipole_Debye	1.94596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	3.461
PM7_COSMO_Area_square_ang	179.35
PM7_COSMO_Volue_cubic_ang	201.25
PM7_Electron_Affinity_ev	-3.461
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	12.821
PM7_Global_Hardness_ev	6.4105
PM7_Global_Softness_ev	0.15599407222525544
PM7_Chemical_Potential_ev	-2.9495
PM7_Electronigativity_ev	2.9495
PM7_Back_Donation_Energy_ev	-1.602625
PM7_Electrophilicity_ev	0.6785391350128696
OPENEYE_Name	adamantan-1-amine
SMILES	C1C2CC3CC1CC(C2)(C3)N
Canonical_SMILES	N[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
InChI_3D	1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(7,8,9)/rA:28nCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;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;1.3942,3.5536,0;2.26,3.5311,0;
Duplicates	ChEBI2618_p0;ChEBI78351_m1_p0;ChEBI78351_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2618_p0.sdf