CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7804_p7_t0 (3483)

Formula C₉H₁₆NO₃

MW 186.23

InChIKey GRAGROPQORVALZ-RYHHIZPSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -0.6773

PSA 61.97

MR 53.0863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.69554

PM7_Total_Energy_ev -2386.22689

PM7_Electronic_Energy_ev -14588.24918

PM7_Dipole_Debye 6.32514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.822

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 206.73

PM7_COSMO_Volue_cubic_ang 229.45

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 13.822

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -8.957

PM7_Electronigativity_ev 8.957

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 8.245410996916752

OPENEYE_Name (1~{R},4~{R},6~{Z})-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydro-1~{H}-azocin-1-ium-5-one

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

Canonical_SMILES OCC1=CC[N@H+](C)CC[C@H](C1=O)O

InChI 1/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/p+1/fC9H16NO3/h10H/q+1

InChI_3D 1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/p+1/b7-2-/t8-/m1/s1

AuxInfo 1/1/N:8,1,5,4,6,9,2,7,3,10,13,12,11/F:m/rA:29cCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:w1;s2;s1;;s5;s3s5;;s2;s4s6s8;d3;s7;s9;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s12;s13;s10;/rC:-.7057,1.7156,0;-.7107,.7106,0;;.0101,2.4262,0;1.7156,.7157,0;1.7259,1.7156,0;1.005,0,0;.5621,4.1165,0;-1.6355,.3302,0;1.0151,2.4262,0;-.3827,-.9239,0;2.5226,-.8714,0;-2.5603,-.0502,0;-1.1668,1.9089,0;-.4223,2.6773,0;.1401,2.909,0;2.1993,.8424,0;1.9651,.2824,0;1.9773,2.1478,0;2.208,1.5829,0;.8762,-.4831,0;1.045,4.246,0;.0791,3.9871,0;.4327,4.5995,0;-1.4453,-.1322,0;-1.8257,.7926,0;2.5238,-1.3714,0;-2.6268,-.5458,0;1.4481,2.6762,0;

Duplicates ChEBI7804_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p7_t0.sdf

Formula	C₉H₁₆NO₃
MW	186.23
InChIKey	GRAGROPQORVALZ-RYHHIZPSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-0.6773
PSA	61.97
MR	53.0863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.69554
PM7_Total_Energy_ev	-2386.22689
PM7_Electronic_Energy_ev	-14588.24918
PM7_Dipole_Debye	6.32514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.822
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	206.73
PM7_COSMO_Volue_cubic_ang	229.45
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	13.822
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-8.957
PM7_Electronigativity_ev	8.957
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	8.245410996916752
OPENEYE_Name	(1~{R},4~{R},6~{Z})-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydro-1~{H}-azocin-1-ium-5-one
SMILES	C1=C(C(=O)C(CC[NH+](C1)C)O)CO
Canonical_SMILES	OCC1=CC[N@H+](C)CC[C@H](C1=O)O
InChI	1/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/p+1/fC9H16NO3/h10H/q+1
InChI_3D	1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/p+1/b7-2-/t8-/m1/s1
AuxInfo	1/1/N:8,1,5,4,6,9,2,7,3,10,13,12,11/F:m/rA:29cCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:w1;s2;s1;;s5;s3s5;;s2;s4s6s8;d3;s7;s9;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s12;s13;s10;/rC:-.7057,1.7156,0;-.7107,.7106,0;;.0101,2.4262,0;1.7156,.7157,0;1.7259,1.7156,0;1.005,0,0;.5621,4.1165,0;-1.6355,.3302,0;1.0151,2.4262,0;-.3827,-.9239,0;2.5226,-.8714,0;-2.5603,-.0502,0;-1.1668,1.9089,0;-.4223,2.6773,0;.1401,2.909,0;2.1993,.8424,0;1.9651,.2824,0;1.9773,2.1478,0;2.208,1.5829,0;.8762,-.4831,0;1.045,4.246,0;.0791,3.9871,0;.4327,4.5995,0;-1.4453,-.1322,0;-1.8257,.7926,0;2.5238,-1.3714,0;-2.6268,-.5458,0;1.4481,2.6762,0;
Duplicates	ChEBI7804_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p7_t0.sdf