CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7804_p0_t0 (3482)

Formula C₉H₁₅NO₃

MW 185.22

InChIKey GRAGROPQORVALZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -0.8915

PSA 60.77

MR 52.1236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.15285

PM7_Total_Energy_ev -2379.16801

PM7_Electronic_Energy_ev -14129.17525

PM7_Dipole_Debye 4.83669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 207.64

PM7_COSMO_Volue_cubic_ang 228.92

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.0790486020096113

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

SMILES C1=C(C(=O)C(CCN(C1)C)O)CO

Canonical_SMILES OCC1=CCN(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

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/b7-2-/t8-/m1/s1

AuxInfo 1/0/N:8,1,5,4,6,9,2,7,3,10,13,12,11/rA:28cCCCCCCCCCNOOOHHHHHHHHHHHHHHH/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;/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;1.3977,3.3501,0;-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;1.8597,3.1588,0;.9358,3.5414,0;1.589,3.8121,0;-1.4453,-.1322,0;-1.8257,.7926,0;2.5238,-1.3714,0;-2.6268,-.5458,0;

Duplicates ChEBI7804_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p0_t0.sdf

Formula	C₉H₁₅NO₃
MW	185.22
InChIKey	GRAGROPQORVALZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-0.8915
PSA	60.77
MR	52.1236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.15285
PM7_Total_Energy_ev	-2379.16801
PM7_Electronic_Energy_ev	-14129.17525
PM7_Dipole_Debye	4.83669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	207.64
PM7_COSMO_Volue_cubic_ang	228.92
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.0790486020096113
OPENEYE_Name	(1~{R},4~{R},6~{Z})-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
SMILES	C1=C(C(=O)C(CCN(C1)C)O)CO
Canonical_SMILES	OCC1=CCN(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
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/b7-2-/t8-/m1/s1
AuxInfo	1/0/N:8,1,5,4,6,9,2,7,3,10,13,12,11/rA:28cCCCCCCCCCNOOOHHHHHHHHHHHHHHH/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;/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;1.3977,3.3501,0;-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;1.8597,3.1588,0;.9358,3.5414,0;1.589,3.8121,0;-1.4453,-.1322,0;-1.8257,.7926,0;2.5238,-1.3714,0;-2.6268,-.5458,0;
Duplicates	ChEBI7804_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7804_p0_t0.sdf