CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13938_p0 (11709)

Formula C₁₅H₂₃N₃O₃

MW 293.37

InChIKey YNYAUBNZRZVNLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.0614

PSA 81.32

MR 87.8035

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.93777

PM7_Total_Energy_ev -3594.66736

PM7_Electronic_Energy_ev -27282.76173

PM7_Dipole_Debye 8.29503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 316.18

PM7_COSMO_Volue_cubic_ang 363.94

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.7764919911286348

OPENEYE_Name 2-[(2~{S},4~{S})-4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methyl-propan-1-ol

SMILES c1cc(cc2c1NC(CC2N(C)C)C(C)(C)CO)N(=O)=O

Canonical_SMILES OCC([C@H]1Nc2ccc(cc2[C@H](C1)N(C)C)N(=O)=O)(C)C

InChI 1/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3

InChI_3D 1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1

AuxInfo 1/0/N:10,11,12,13,2,1,3,7,14,6,4,5,8,9,15,16,18,17,21,19,20/E:(1,2)(3,4)(20,21)/CRV:18.5/rA:44cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;s7;;;;;;s9s10s11s14;s5s9;s6;s8s12s13;d17;d17;s14;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s21;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.0304,2.2951,0;4.44,3.5802,0;3.373,-2.7903,0;4.7065,-1.6849,0;3.155,2.9898,0;4.0927,2.6424,0;2.6125,1.5125,0;-.8653,-.5013,0;3.7207,-1.8526,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.2172,3.3372,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.9768,.9121,0;4.8567,1.8262,0;5.2041,2.7639,0;5.4993,2.1214,0;4.9089,3.4065,0;3.9712,3.7538,0;4.6137,4.049,0;2.9042,-2.6164,0;3.8418,-2.9641,0;3.1991,-3.2591,0;4.7904,-2.1779,0;4.6227,-1.192,0;5.1994,-1.6011,0;3.3286,3.4587,0;2.9813,2.5209,0;2.614,2.0125,0;2.1332,3.83,0;

Duplicates DB13938_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p0.sdf

Formula	C₁₅H₂₃N₃O₃
MW	293.37
InChIKey	YNYAUBNZRZVNLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.0614
PSA	81.32
MR	87.8035
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.93777
PM7_Total_Energy_ev	-3594.66736
PM7_Electronic_Energy_ev	-27282.76173
PM7_Dipole_Debye	8.29503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	316.18
PM7_COSMO_Volue_cubic_ang	363.94
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.7764919911286348
OPENEYE_Name	2-[(2~{S},4~{S})-4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methyl-propan-1-ol
SMILES	c1cc(cc2c1NC(CC2N(C)C)C(C)(C)CO)N(=O)=O
Canonical_SMILES	OCC([C@H]1Nc2ccc(cc2[C@H](C1)N(C)C)N(=O)=O)(C)C
InChI	1/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3
InChI_3D	1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3/t13-,14-/m0/s1
AuxInfo	1/0/N:10,11,12,13,2,1,3,7,14,6,4,5,8,9,15,16,18,17,21,19,20/E:(1,2)(3,4)(20,21)/CRV:18.5/rA:44cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;s7;;;;;;s9s10s11s14;s5s9;s6;s8s12s13;d17;d17;s14;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s21;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.0304,2.2951,0;4.44,3.5802,0;3.373,-2.7903,0;4.7065,-1.6849,0;3.155,2.9898,0;4.0927,2.6424,0;2.6125,1.5125,0;-.8653,-.5013,0;3.7207,-1.8526,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.2172,3.3372,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.9768,.9121,0;4.8567,1.8262,0;5.2041,2.7639,0;5.4993,2.1214,0;4.9089,3.4065,0;3.9712,3.7538,0;4.6137,4.049,0;2.9042,-2.6164,0;3.8418,-2.9641,0;3.1991,-3.2591,0;4.7904,-2.1779,0;4.6227,-1.192,0;5.1994,-1.6011,0;3.3286,3.4587,0;2.9813,2.5209,0;2.614,2.0125,0;2.1332,3.83,0;
Duplicates	DB13938_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p0.sdf