CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9782_p0 (4507)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey LADVYSUMGRTFSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP -0.0575

PSA 49.77

MR 55.2518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.49355

PM7_Total_Energy_ev -2530.33302

PM7_Electronic_Energy_ev -16218.65628

PM7_Dipole_Debye 3.52211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev 1.037

PM7_COSMO_Area_square_ang 222.98

PM7_COSMO_Volue_cubic_ang 247.24

PM7_Electron_Affinity_ev -1.037

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -4.1565

PM7_Electronigativity_ev 4.1565

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 1.6632802782324059

OPENEYE_Name methyl (1~{S},2~{S},4~{R},8~{S})-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate

SMILES C(=O)(C1C2CCCN2CC1(C)O)OC

Canonical_SMILES COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O

InChI 1/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3

InChI_3D 1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1

AuxInfo 1/0/N:9,10,2,3,4,5,7,6,1,8,11,12,13,14/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1;s3s6;s5s6;s8;;s4s5s7;d1;s8;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s13;/rC:1.7681,2.4168,0;;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;3.079,.0148,0;4.3741,1.1917,0;.3623,3.4285,0;1.5417,-.4924,0;2.3522,3.2285,0;4.3848,-1.1503,0;.7732,2.5168,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.5348,1.008,0;4.7104,.8217,0;4.0378,1.5618,0;4.7441,1.528,0;.8181,3.634,0;-.0936,3.2231,0;.1568,3.8844,0;4.8596,-.9936,0;

Duplicates ChEBI9782_p0;ChEBI179100_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p0.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	LADVYSUMGRTFSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	-0.0575
PSA	49.77
MR	55.2518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.49355
PM7_Total_Energy_ev	-2530.33302
PM7_Electronic_Energy_ev	-16218.65628
PM7_Dipole_Debye	3.52211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	1.037
PM7_COSMO_Area_square_ang	222.98
PM7_COSMO_Volue_cubic_ang	247.24
PM7_Electron_Affinity_ev	-1.037
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-4.1565
PM7_Electronigativity_ev	4.1565
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	1.6632802782324059
OPENEYE_Name	methyl (1~{S},2~{S},4~{R},8~{S})-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILES	C(=O)(C1C2CCCN2CC1(C)O)OC
Canonical_SMILES	COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O
InChI	1/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3
InChI_3D	1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1
AuxInfo	1/0/N:9,10,2,3,4,5,7,6,1,8,11,12,13,14/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1;s3s6;s5s6;s8;;s4s5s7;d1;s8;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s13;/rC:1.7681,2.4168,0;;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;3.079,.0148,0;4.3741,1.1917,0;.3623,3.4285,0;1.5417,-.4924,0;2.3522,3.2285,0;4.3848,-1.1503,0;.7732,2.5168,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.5348,1.008,0;4.7104,.8217,0;4.0378,1.5618,0;4.7441,1.528,0;.8181,3.634,0;-.0936,3.2231,0;.1568,3.8844,0;4.8596,-.9936,0;
Duplicates	ChEBI9782_p0;ChEBI179100_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p0.sdf