CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12125_p0 (9865)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey SUPRUPHAEXPGPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.4188

PSA 25.36

MR 64.746

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.51881

PM7_Total_Energy_ev -2480.10319

PM7_Electronic_Energy_ev -17346.11419

PM7_Dipole_Debye 2.52398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 230.03

PM7_COSMO_Volue_cubic_ang 259.86

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.3926161153330354

OPENEYE_Name (1~{R},10~{S},13~{S})-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene

SMILES c1cc2c(nc1)CC34CCN(C3)CCC4O2

Canonical_SMILES c1cnc2c(c1)O[C@@H]1[C@@]3(C2)CCN(C3)CC1

InChI 1/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2

InChI_3D 1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1

AuxInfo 1/0/N:1,2,7,8,3,9,10,6,11,5,4,12,13,14,15,16/rA:32cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;;;s7;s8;;s7;s6s8s11s12;d3s5;s9s10s11;s4s12;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;.5181,.8737,0;-1.0138,.0099,0;.0169,1.7518,0;-.9967,1.7616,0;-1.4943,2.6328,0;.5196,4.3698,0;-1.9358,3.8742,0;.0196,5.2414,0;-1.9308,4.8798,0;-.3857,4.3131,0;.0196,3.5037,0;-.9915,3.5037,0;-1.5093,.8935,0;-.986,5.2414,0;.528,2.6328,0;.2453,-.4357,0;1.0181,.8696,0;-1.2686,-.4203,0;-1.8783,2.3126,0;-1.8768,2.9548,0;.9032,4.6905,0;.9023,4.0481,0;-2.0599,3.3899,0;-2.4317,3.938,0;-.0668,5.7339,0;.4898,5.4115,0;-2.4273,4.8207,0;-2.0506,5.3652,0;-.0008,4.6322,0;-.0235,3.9684,0;-.2294,3.0701,0;

Duplicates DB12125_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p0.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	SUPRUPHAEXPGPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.4188
PSA	25.36
MR	64.746
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.51881
PM7_Total_Energy_ev	-2480.10319
PM7_Electronic_Energy_ev	-17346.11419
PM7_Dipole_Debye	2.52398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	230.03
PM7_COSMO_Volue_cubic_ang	259.86
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.3926161153330354
OPENEYE_Name	(1~{R},10~{S},13~{S})-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene
SMILES	c1cc2c(nc1)CC34CCN(C3)CCC4O2
Canonical_SMILES	c1cnc2c(c1)O[C@@H]1[C@@]3(C2)CCN(C3)CC1
InChI	1/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2
InChI_3D	1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1
AuxInfo	1/0/N:1,2,7,8,3,9,10,6,11,5,4,12,13,14,15,16/rA:32cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s5;;;s7;s8;;s7;s6s8s11s12;d3s5;s9s10s11;s4s12;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;.5181,.8737,0;-1.0138,.0099,0;.0169,1.7518,0;-.9967,1.7616,0;-1.4943,2.6328,0;.5196,4.3698,0;-1.9358,3.8742,0;.0196,5.2414,0;-1.9308,4.8798,0;-.3857,4.3131,0;.0196,3.5037,0;-.9915,3.5037,0;-1.5093,.8935,0;-.986,5.2414,0;.528,2.6328,0;.2453,-.4357,0;1.0181,.8696,0;-1.2686,-.4203,0;-1.8783,2.3126,0;-1.8768,2.9548,0;.9032,4.6905,0;.9023,4.0481,0;-2.0599,3.3899,0;-2.4317,3.938,0;-.0668,5.7339,0;.4898,5.4115,0;-2.4273,4.8207,0;-2.0506,5.3652,0;-.0008,4.6322,0;-.0235,3.9684,0;-.2294,3.0701,0;
Duplicates	DB12125_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p0.sdf