CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9782_p7 (4508)

Formula C₁₀H₁₈NO₃

MW 200.26

InChIKey LADVYSUMGRTFSZ-OQVWOYGONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.1567

PSA 50.97

MR 56.2145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.52477

PM7_Total_Energy_ev -2537.61238

PM7_Electronic_Energy_ev -16575.25739

PM7_Dipole_Debye 7.02442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.403

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 225.14

PM7_COSMO_Volue_cubic_ang 250.16

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 14.403

PM7_Energy_Gap_ev 10.62

PM7_Global_Hardness_ev 5.31

PM7_Global_Softness_ev 0.18832391713747645

PM7_Chemical_Potential_ev -9.093

PM7_Electronigativity_ev 9.093

PM7_Back_Donation_Energy_ev -1.3275

PM7_Electrophilicity_ev 7.785560169491525

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

SMILES C(=O)(C1C2CCC[NH+]2CC1(C)O)OC

Canonical_SMILES COC(=O)[C@H]1[C@@H]2CCC[N@@H+]2C[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/p+1/fC10H18NO3/h11H/q+1

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/p+1/t7-,8+,10+/m0/s1

AuxInfo 1/1/N:9,10,2,3,4,5,7,6,1,8,11,12,13,14/F:m/rA:32cCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s11;/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;1.1358,-.2005,0;

Duplicates ChEBI9782_p7;ChEBI179100_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p7.sdf

Formula	C₁₀H₁₈NO₃
MW	200.26
InChIKey	LADVYSUMGRTFSZ-OQVWOYGONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.1567
PSA	50.97
MR	56.2145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.52477
PM7_Total_Energy_ev	-2537.61238
PM7_Electronic_Energy_ev	-16575.25739
PM7_Dipole_Debye	7.02442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.403
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	225.14
PM7_COSMO_Volue_cubic_ang	250.16
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	14.403
PM7_Energy_Gap_ev	10.62
PM7_Global_Hardness_ev	5.31
PM7_Global_Softness_ev	0.18832391713747645
PM7_Chemical_Potential_ev	-9.093
PM7_Electronigativity_ev	9.093
PM7_Back_Donation_Energy_ev	-1.3275
PM7_Electrophilicity_ev	7.785560169491525
OPENEYE_Name	methyl (1~{S},2~{S},4~{R},8~{S})-2-hydroxy-2-methyl-3,4,5,6,7,8-hexahydro-1~{H}-pyrrolizin-4-ium-1-carboxylate
SMILES	C(=O)(C1C2CCC[NH+]2CC1(C)O)OC
Canonical_SMILES	COC(=O)[C@H]1[C@@H]2CCC[N@@H+]2C[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/p+1/fC10H18NO3/h11H/q+1
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/p+1/t7-,8+,10+/m0/s1
AuxInfo	1/1/N:9,10,2,3,4,5,7,6,1,8,11,12,13,14/F:m/rA:32cCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s11;/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;1.1358,-.2005,0;
Duplicates	ChEBI9782_p7;ChEBI179100_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9782_p7.sdf