CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08986_s0_p0_t0 (8615)

Formula C₁₇H₁₇ClN₂O

MW 300.79

InChIKey IBYCYJFUEJQSMK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.0572

PSA 33.62

MR 89.5167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.08622

PM7_Total_Energy_ev -3251.84339

PM7_Electronic_Energy_ev -24148.61564

PM7_Dipole_Debye 4.84752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 318.47

PM7_COSMO_Volue_cubic_ang 353.99

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.251387457462324

OPENEYE_Name (4~{R})-6-chloro-~{N}-ethyl-4-methyl-4-phenyl-3,1-benzoxazin-2-amine

SMILES c1ccc(cc1)C2(c3cc(ccc3N=C(O2)NCC)Cl)C

Canonical_SMILES CCNC1=Nc2ccc(cc2[C@@](O1)(C)c1ccccc1)Cl

InChI 1/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)/t17-/m1/s1

AuxInfo 1/1/N:16,15,17,1,2,3,4,5,7,6,8,9,12,10,11,13,14,21,19,18,20/E:(5,6)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9s10;s14;;s16;s11d13;s13s17;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:5.0138,3.3912,0;5.36,2.453,0;4.0292,3.5661,0;4.7151,1.6819,0;3.3842,2.7951,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;3.7239,1.8491,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;1.9555,1.2703,0;6.0729,-.5035,0;5.2069,-1.0034,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;5.3345,3.7747,0;5.8527,2.3677,0;3.8581,4.0359,0;4.8882,1.2129,0;2.892,2.8826,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;1.5737,.9474,0;2.3373,1.5931,0;1.6326,1.6521,0;5.8229,-.0705,0;6.3229,-.9365,0;6.5059,-.2535,0;5.4568,-1.4365,0;4.9569,-.5704,0;4.3408,-2.0034,0;

Duplicates DB08986_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08986_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08986_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08986_s0_p0_t0.sdf

Formula	C₁₇H₁₇ClN₂O
MW	300.79
InChIKey	IBYCYJFUEJQSMK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.0572
PSA	33.62
MR	89.5167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.08622
PM7_Total_Energy_ev	-3251.84339
PM7_Electronic_Energy_ev	-24148.61564
PM7_Dipole_Debye	4.84752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	318.47
PM7_COSMO_Volue_cubic_ang	353.99
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.251387457462324
OPENEYE_Name	(4~{R})-6-chloro-~{N}-ethyl-4-methyl-4-phenyl-3,1-benzoxazin-2-amine
SMILES	c1ccc(cc1)C2(c3cc(ccc3N=C(O2)NCC)Cl)C
Canonical_SMILES	CCNC1=Nc2ccc(cc2[C@@](O1)(C)c1ccccc1)Cl
InChI	1/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)/t17-/m1/s1
AuxInfo	1/1/N:16,15,17,1,2,3,4,5,7,6,8,9,12,10,11,13,14,21,19,18,20/E:(5,6)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9s10;s14;;s16;s11d13;s13s17;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:5.0138,3.3912,0;5.36,2.453,0;4.0292,3.5661,0;4.7151,1.6819,0;3.3842,2.7951,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;3.7239,1.8491,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;1.9555,1.2703,0;6.0729,-.5035,0;5.2069,-1.0034,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;5.3345,3.7747,0;5.8527,2.3677,0;3.8581,4.0359,0;4.8882,1.2129,0;2.892,2.8826,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;1.5737,.9474,0;2.3373,1.5931,0;1.6326,1.6521,0;5.8229,-.0705,0;6.3229,-.9365,0;6.5059,-.2535,0;5.4568,-1.4365,0;4.9569,-.5704,0;4.3408,-2.0034,0;
Duplicates	DB08986_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08986_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08986_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08986_s0_p0_t0.sdf