CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7579_p7 (3392)

Formula C₁₀H₂₀NO

MW 170.27

InChIKey POCJOGNVFHPZNS-DFVJCROLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.8341

PSA 36.84

MR 54.5372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.17496

PM7_Total_Energy_ev -1974.2263

PM7_Electronic_Energy_ev -13214.59698

PM7_Dipole_Debye 8.46974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.694

PM7_LUMO_Energy_ev -3.574

PM7_COSMO_Area_square_ang 202.39

PM7_COSMO_Volue_cubic_ang 228.83

PM7_Electron_Affinity_ev 3.574

PM7_Ionization_Energy_ev 13.694

PM7_Energy_Gap_ev 10.12

PM7_Global_Hardness_ev 5.06

PM7_Global_Softness_ev 0.1976284584980237

PM7_Chemical_Potential_ev -8.634

PM7_Electronigativity_ev 8.634

PM7_Back_Donation_Energy_ev -1.265

PM7_Electrophilicity_ev 7.366201185770751

OPENEYE_Name (6~{S},11~{R})-2-azoniaspiro[5.5]undecan-11-ol

SMILES C1CCC2(CCC[NH2+]C2)C(C1)O

Canonical_SMILES O[C@@H]1CCCC[C@]21CCC[NH2+]C2

InChI 1/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/fC10H20NO/h11H/q+1

InChI_3D 1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/t9-,10+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:32cCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;;s4;s5s6s8s9;s7s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s11;/rC:;-.5075,-.8672,0;-3.5227,-.864,0;-.4999,.8724,0;-1.5075,-.864,0;-2.5125,-.864,0;-4.0306,.006,0;-2.5125,.8816,0;-1.5075,.8776,0;-2.0075,.0084,0;-3.5227,.8816,0;-1.1986,2.6001,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-4.4128,-.3164,0;-4.4137,.3273,0;-2.5994,1.374,0;-2.0427,1.0528,0;-1.9772,1.0489,0;-3.9923,1.0532,0;-1.5807,2.9226,0;-3.4355,1.3739,0;

Duplicates ChEBI7579_p7;ChEBI137454_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p7.sdf

Formula	C₁₀H₂₀NO
MW	170.27
InChIKey	POCJOGNVFHPZNS-DFVJCROLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.8341
PSA	36.84
MR	54.5372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.17496
PM7_Total_Energy_ev	-1974.2263
PM7_Electronic_Energy_ev	-13214.59698
PM7_Dipole_Debye	8.46974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.694
PM7_LUMO_Energy_ev	-3.574
PM7_COSMO_Area_square_ang	202.39
PM7_COSMO_Volue_cubic_ang	228.83
PM7_Electron_Affinity_ev	3.574
PM7_Ionization_Energy_ev	13.694
PM7_Energy_Gap_ev	10.12
PM7_Global_Hardness_ev	5.06
PM7_Global_Softness_ev	0.1976284584980237
PM7_Chemical_Potential_ev	-8.634
PM7_Electronigativity_ev	8.634
PM7_Back_Donation_Energy_ev	-1.265
PM7_Electrophilicity_ev	7.366201185770751
OPENEYE_Name	(6~{S},11~{R})-2-azoniaspiro[5.5]undecan-11-ol
SMILES	C1CCC2(CCC[NH2+]C2)C(C1)O
Canonical_SMILES	O[C@@H]1CCCC[C@]21CCC[NH2+]C2
InChI	1/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/fC10H20NO/h11H/q+1
InChI_3D	1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/t9-,10+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:32cCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;;s4;s5s6s8s9;s7s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s11;/rC:;-.5075,-.8672,0;-3.5227,-.864,0;-.4999,.8724,0;-1.5075,-.864,0;-2.5125,-.864,0;-4.0306,.006,0;-2.5125,.8816,0;-1.5075,.8776,0;-2.0075,.0084,0;-3.5227,.8816,0;-1.1986,2.6001,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-4.4128,-.3164,0;-4.4137,.3273,0;-2.5994,1.374,0;-2.0427,1.0528,0;-1.9772,1.0489,0;-3.9923,1.0532,0;-1.5807,2.9226,0;-3.4355,1.3739,0;
Duplicates	ChEBI7579_p7;ChEBI137454_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p7.sdf