CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12125_p7 (9866)

Formula C₁₃H₁₇N₂O

MW 217.29

InChIKey SUPRUPHAEXPGPF-XCDYBMPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.633

PSA 26.56

MR 65.7087

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.82309

PM7_Total_Energy_ev -2487.16231

PM7_Electronic_Energy_ev -17692.1714

PM7_Dipole_Debye 11.49629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.254

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 232.41

PM7_COSMO_Volue_cubic_ang 263.67

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 12.254

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -8.027

PM7_Electronigativity_ev 8.027

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 7.621567187130353

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

SMILES c1cc2c(nc1)CC34CC[NH+](C3)CCC4O2

Canonical_SMILES c1cnc2c(c1)O[C@@H]1[C@@]3(C2)CC[N@H+](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/p+1/fC13H17N2O/h15H/q+1

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/p+1/t12-,13+/m0/s1

AuxInfo 1/1/N:1,2,7,8,3,9,10,6,11,5,4,12,13,14,15,16/F:m/rA:33cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;s15;/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;-1.0769,5.7331,0;

Duplicates DB12125_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p7.sdf

Formula	C₁₃H₁₇N₂O
MW	217.29
InChIKey	SUPRUPHAEXPGPF-XCDYBMPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.633
PSA	26.56
MR	65.7087
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.82309
PM7_Total_Energy_ev	-2487.16231
PM7_Electronic_Energy_ev	-17692.1714
PM7_Dipole_Debye	11.49629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.254
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	232.41
PM7_COSMO_Volue_cubic_ang	263.67
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	12.254
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-8.027
PM7_Electronigativity_ev	8.027
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	7.621567187130353
OPENEYE_Name	(1~{R},10~{S},13~{S})-9-oxa-4-aza-13-azoniatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene
SMILES	c1cc2c(nc1)CC34CC[NH+](C3)CCC4O2
Canonical_SMILES	c1cnc2c(c1)O[C@@H]1[C@@]3(C2)CC[N@H+](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/p+1/fC13H17N2O/h15H/q+1
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/p+1/t12-,13+/m0/s1
AuxInfo	1/1/N:1,2,7,8,3,9,10,6,11,5,4,12,13,14,15,16/F:m/rA:33cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;s15;/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;-1.0769,5.7331,0;
Duplicates	DB12125_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12125_p7.sdf