CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194760_m2_p0 (107942)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey ZXJOKQNPRXXPJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.0069

PSA 44.48

MR 49.7924

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.51699

PM7_Total_Energy_ev -2179.89043

PM7_Electronic_Energy_ev -12874.93535

PM7_Dipole_Debye 2.70096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 206.22

PM7_COSMO_Volue_cubic_ang 216.71

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 2.2556224971878516

OPENEYE_Name 3,4-dihydro-2~{H}-1,5-benzodioxepin-6-ylmethanamine

SMILES c1cc(c2c(c1)OCCCO2)CN

Canonical_SMILES NCc1cccc2c1OCCCO2

InChI 1/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2

InChI_3D 1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2

AuxInfo 1/0/N:1,7,2,3,8,9,10,4,5,6,11,12,13/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s4;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;;.436,-.9143,0;.4384,.9159,0;3.091,2.006,0;3.0925,3.006,0;1.4241,-1.1362,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.591,2.0052,0;2.591,2.0067,0;3.5259,3.2553,0;2.6599,3.2566,0;

Duplicates ChEBI194760_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	ZXJOKQNPRXXPJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.0069
PSA	44.48
MR	49.7924
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.51699
PM7_Total_Energy_ev	-2179.89043
PM7_Electronic_Energy_ev	-12874.93535
PM7_Dipole_Debye	2.70096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	206.22
PM7_COSMO_Volue_cubic_ang	216.71
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	2.2556224971878516
OPENEYE_Name	3,4-dihydro-2~{H}-1,5-benzodioxepin-6-ylmethanamine
SMILES	c1cc(c2c(c1)OCCCO2)CN
Canonical_SMILES	NCc1cccc2c1OCCCO2
InChI	1/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
InChI_3D	1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
AuxInfo	1/0/N:1,7,2,3,8,9,10,4,5,6,11,12,13/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s4;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;;.436,-.9143,0;.4384,.9159,0;3.091,2.006,0;3.0925,3.006,0;1.4241,-1.1362,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.591,2.0052,0;2.591,2.0067,0;3.5259,3.2553,0;2.6599,3.2566,0;
Duplicates	ChEBI194760_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p0.sdf