CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13938_p7 (11710)

Formula C₁₅H₂₄N₃O₃

MW 294.37

InChIKey YNYAUBNZRZVNLX-OWNJNAQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 1.6443

PSA 82.52

MR 89.0612

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.6999

PM7_Total_Energy_ev -3601.4742

PM7_Electronic_Energy_ev -27680.16753

PM7_Dipole_Debye 10.33326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.177

PM7_LUMO_Energy_ev -4.252

PM7_COSMO_Area_square_ang 318.09

PM7_COSMO_Volue_cubic_ang 368.79

PM7_Electron_Affinity_ev 4.252

PM7_Ionization_Energy_ev 12.177

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -8.2145

PM7_Electronigativity_ev 8.2145

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 8.514575425867507

OPENEYE_Name [(2~{S},4~{S})-2-(2-hydroxy-1,1-dimethyl-ethyl)-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-dimethyl-ammonium

SMILES c1cc(cc2c1NC(CC2[NH+](C)C)C(C)(C)CO)N(=O)=O

Canonical_SMILES OCC([C@H]1Nc2ccc(cc2[C@H](C1)[NH+](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/p+1/fC15H24N3O3/h17H/q+1

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/p+1/t13-,14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:18.5/rA:45cCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.9508,-2.4908,0;4.3588,-2.6226,0;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;3.2698,-2.8758,0;2.6317,-2.1058,0;2.5658,-2.8099,0;3.9739,-2.9416,0;4.7438,-2.3035,0;4.6779,-3.0075,0;3.3286,3.4587,0;2.9813,2.5209,0;2.614,2.0125,0;2.1332,3.83,0;4.1056,-1.5336,0;

Duplicates DB13938_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p7.sdf

Formula	C₁₅H₂₄N₃O₃
MW	294.37
InChIKey	YNYAUBNZRZVNLX-OWNJNAQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	1.6443
PSA	82.52
MR	89.0612
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.6999
PM7_Total_Energy_ev	-3601.4742
PM7_Electronic_Energy_ev	-27680.16753
PM7_Dipole_Debye	10.33326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.177
PM7_LUMO_Energy_ev	-4.252
PM7_COSMO_Area_square_ang	318.09
PM7_COSMO_Volue_cubic_ang	368.79
PM7_Electron_Affinity_ev	4.252
PM7_Ionization_Energy_ev	12.177
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-8.2145
PM7_Electronigativity_ev	8.2145
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	8.514575425867507
OPENEYE_Name	[(2~{S},4~{S})-2-(2-hydroxy-1,1-dimethyl-ethyl)-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-dimethyl-ammonium
SMILES	c1cc(cc2c1NC(CC2[NH+](C)C)C(C)(C)CO)N(=O)=O
Canonical_SMILES	OCC([C@H]1Nc2ccc(cc2[C@H](C1)[NH+](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/p+1/fC15H24N3O3/h17H/q+1
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/p+1/t13-,14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:18.5/rA:45cCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.9508,-2.4908,0;4.3588,-2.6226,0;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;3.2698,-2.8758,0;2.6317,-2.1058,0;2.5658,-2.8099,0;3.9739,-2.9416,0;4.7438,-2.3035,0;4.6779,-3.0075,0;3.3286,3.4587,0;2.9813,2.5209,0;2.614,2.0125,0;2.1332,3.83,0;4.1056,-1.5336,0;
Duplicates	DB13938_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13938_p7.sdf