CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06477_p0 (5871)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey RKZSNTNMEFVBDT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.8646

PSA 49.82

MR 59.0884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.83905

PM7_Total_Energy_ev -2380.34238

PM7_Electronic_Energy_ev -14985.23076

PM7_Dipole_Debye 3.73829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 225.64

PM7_COSMO_Volue_cubic_ang 239.26

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.293429300118624

OPENEYE_Name (10~{R})-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one

SMILES c1cc2c3c(c1)[nH]c(=O)n3CC(C2)NC

Canonical_SMILES CN[C@@H]1Cc2cccc3c2n(C1)c(=O)[nH]3

InChI 1/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1

AuxInfo 1/1/N:11,1,2,3,8,9,4,10,5,6,7,14,12,13,15/F:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s8s9;;s5s7;s6s7s9;s10s11;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s14;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;5.8443,-.4818,0;.8761,2.5245,0;2.6132,1.498,0;5.2055,.2875,0;3.3415,3.2049,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.923,-.8903,0;2.2805,-.8867,0;3.6547,1.4717,0;3.9771,.9141,0;3.6486,-.4783,0;6.229,-.1624,0;5.4596,-.8012,0;6.1637,-.8665,0;.5254,2.8808,0;5.3789,.7565,0;

Duplicates DB06477_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p0.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	RKZSNTNMEFVBDT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.8646
PSA	49.82
MR	59.0884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.83905
PM7_Total_Energy_ev	-2380.34238
PM7_Electronic_Energy_ev	-14985.23076
PM7_Dipole_Debye	3.73829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	225.64
PM7_COSMO_Volue_cubic_ang	239.26
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.293429300118624
OPENEYE_Name	(10~{R})-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one
SMILES	c1cc2c3c(c1)[nH]c(=O)n3CC(C2)NC
Canonical_SMILES	CN[C@@H]1Cc2cccc3c2n(C1)c(=O)[nH]3
InChI	1/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1
AuxInfo	1/1/N:11,1,2,3,8,9,4,10,5,6,7,14,12,13,15/F:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s8s9;;s5s7;s6s7s9;s10s11;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s14;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;5.8443,-.4818,0;.8761,2.5245,0;2.6132,1.498,0;5.2055,.2875,0;3.3415,3.2049,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.923,-.8903,0;2.2805,-.8867,0;3.6547,1.4717,0;3.9771,.9141,0;3.6486,-.4783,0;6.229,-.1624,0;5.4596,-.8012,0;6.1637,-.8665,0;.5254,2.8808,0;5.3789,.7565,0;
Duplicates	DB06477_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p0.sdf