CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7579_p0 (3391)

Formula C₁₀H₁₉NO

MW 169.27

InChIKey POCJOGNVFHPZNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.6199

PSA 32.26

MR 53.5745

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.44158

PM7_Total_Energy_ev -1967.09118

PM7_Electronic_Energy_ev -12913.14749

PM7_Dipole_Debye 3.47081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev 2.845

PM7_COSMO_Area_square_ang 200.5

PM7_COSMO_Volue_cubic_ang 226.57

PM7_Electron_Affinity_ev -2.845

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 11.735

PM7_Global_Hardness_ev 5.8675

PM7_Global_Softness_ev 0.17043033659991477

PM7_Chemical_Potential_ev -3.0225

PM7_Electronigativity_ev 3.0225

PM7_Back_Donation_Energy_ev -1.466875

PM7_Electrophilicity_ev 0.7784837025990626

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

SMILES C1CCC2(CCCNC2)C(C1)O

Canonical_SMILES O[C@@H]1CCCC[C@]21CCCNC2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:31cCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5075,-.8672,0;-3.5227,.8816,0;-.4999,.8724,0;-1.5075,-.864,0;-2.5125,.8816,0;-4.0306,.006,0;-2.5125,-.864,0;-1.5075,.8776,0;-2.0075,.0084,0;-3.5227,-.864,0;-1.1986,2.6001,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.9923,1.0532,0;-3.4356,1.3739,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.5995,1.374,0;-2.0427,1.0528,0;-4.4128,-.3164,0;-4.4137,.3273,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-1.9772,1.0489,0;-3.7716,-1.2976,0;-1.5807,2.9226,0;

Duplicates ChEBI7579_p0;ChEBI137454_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p0.sdf

Formula	C₁₀H₁₉NO
MW	169.27
InChIKey	POCJOGNVFHPZNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.6199
PSA	32.26
MR	53.5745
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.44158
PM7_Total_Energy_ev	-1967.09118
PM7_Electronic_Energy_ev	-12913.14749
PM7_Dipole_Debye	3.47081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	2.845
PM7_COSMO_Area_square_ang	200.5
PM7_COSMO_Volue_cubic_ang	226.57
PM7_Electron_Affinity_ev	-2.845
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	11.735
PM7_Global_Hardness_ev	5.8675
PM7_Global_Softness_ev	0.17043033659991477
PM7_Chemical_Potential_ev	-3.0225
PM7_Electronigativity_ev	3.0225
PM7_Back_Donation_Energy_ev	-1.466875
PM7_Electrophilicity_ev	0.7784837025990626
OPENEYE_Name	(6~{S},11~{R})-2-azaspiro[5.5]undecan-11-ol
SMILES	C1CCC2(CCCNC2)C(C1)O
Canonical_SMILES	O[C@@H]1CCCC[C@]21CCCNC2
InChI	1/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2
InChI_3D	1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:31cCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5075,-.8672,0;-3.5227,.8816,0;-.4999,.8724,0;-1.5075,-.864,0;-2.5125,.8816,0;-4.0306,.006,0;-2.5125,-.864,0;-1.5075,.8776,0;-2.0075,.0084,0;-3.5227,-.864,0;-1.1986,2.6001,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.9923,1.0532,0;-3.4356,1.3739,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.5995,1.374,0;-2.0427,1.0528,0;-4.4128,-.3164,0;-4.4137,.3273,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-1.9772,1.0489,0;-3.7716,-1.2976,0;-1.5807,2.9226,0;
Duplicates	ChEBI7579_p0;ChEBI137454_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7579_p0.sdf