CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3925_p7 (1564)

Formula C₈H₁₄NO₃

MW 172.2

InChIKey VMWCRDCGNVMCGJ-MVBXQLKBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP -1.5232

PSA 65.13

MR 47.1271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.51878

PM7_Total_Energy_ev -2236.35272

PM7_Electronic_Energy_ev -12857.76725

PM7_Dipole_Debye 3.81243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.958

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 193.58

PM7_COSMO_Volue_cubic_ang 206.93

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 13.958

PM7_Energy_Gap_ev 9.968

PM7_Global_Hardness_ev 4.984

PM7_Global_Softness_ev 0.20064205457463885

PM7_Chemical_Potential_ev -8.974

PM7_Electronigativity_ev 8.974

PM7_Back_Donation_Energy_ev -1.246

PM7_Electrophilicity_ev 8.079120786516853

OPENEYE_Name (1~{S},2~{R},4~{S},8~{R})-7-(hydroxymethyl)-1,2,3,4,5,8-hexahydropyrrolizin-4-ium-1,2-diol

SMILES C1=C(C2C(C(C[NH+]2C1)O)O)CO

Canonical_SMILES OCC1=CC[N@@H+]2[C@H]1[C@H](O)[C@@H](C2)O

InChI 1/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/p+1/fC8H14NO3/h9H/q+1

InChI_3D 1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/p+1/t6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,3,4,8,2,6,5,7,9,12,10,11/F:m/rA:26cCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s5s6;s2;s3s4s5;s6;s7;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s10;s11;s12;s9;/rC:;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;1.5372,.508,0;3.079,.0148,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;4.3741,1.1917,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;3.4521,-.3181,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;4.8503,1.0394,0;2.0602,2.8227,0;-.533,2.813,0;1.1358,-.2005,0;

Duplicates ChEBI3925_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p7.sdf

Formula	C₈H₁₄NO₃
MW	172.2
InChIKey	VMWCRDCGNVMCGJ-MVBXQLKBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	-1.5232
PSA	65.13
MR	47.1271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.51878
PM7_Total_Energy_ev	-2236.35272
PM7_Electronic_Energy_ev	-12857.76725
PM7_Dipole_Debye	3.81243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.958
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	193.58
PM7_COSMO_Volue_cubic_ang	206.93
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	13.958
PM7_Energy_Gap_ev	9.968
PM7_Global_Hardness_ev	4.984
PM7_Global_Softness_ev	0.20064205457463885
PM7_Chemical_Potential_ev	-8.974
PM7_Electronigativity_ev	8.974
PM7_Back_Donation_Energy_ev	-1.246
PM7_Electrophilicity_ev	8.079120786516853
OPENEYE_Name	(1~{S},2~{R},4~{S},8~{R})-7-(hydroxymethyl)-1,2,3,4,5,8-hexahydropyrrolizin-4-ium-1,2-diol
SMILES	C1=C(C2C(C(C[NH+]2C1)O)O)CO
Canonical_SMILES	OCC1=CC[N@@H+]2[C@H]1[C@H](O)[C@@H](C2)O
InChI	1/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/p+1/fC8H14NO3/h9H/q+1
InChI_3D	1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/p+1/t6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,3,4,8,2,6,5,7,9,12,10,11/F:m/rA:26cCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s5s6;s2;s3s4s5;s6;s7;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s8;s10;s11;s12;s9;/rC:;.5841,.8125,0;.5923,-.8064,0;2.4945,-.7973,0;1.5372,.508,0;3.079,.0148,0;2.4872,.8214,0;.2704,1.762,0;1.5417,-.4924,0;4.3741,1.1917,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;3.4521,-.3181,0;2.9191,1.0734,0;-.2044,1.6051,0;.7451,1.9189,0;4.8503,1.0394,0;2.0602,2.8227,0;-.533,2.813,0;1.1358,-.2005,0;
Duplicates	ChEBI3925_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3925_p7.sdf