CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190367_s0_p0 (104429)

Formula C₁₅H₂₁N₃O₂

MW 275.35

InChIKey DCIFAKQLYKKQAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.2616

PSA 80.4

MR 81.4991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.91466

PM7_Total_Energy_ev -3274.45645

PM7_Electronic_Energy_ev -23714.76482

PM7_Dipole_Debye 1.40014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.648

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 317.23

PM7_COSMO_Volue_cubic_ang 345.21

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 7.648

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 2.569790238233585

OPENEYE_Name 8-[[(1~{R})-4-amino-1-methyl-butyl]amino]-6-methoxy-quinolin-5-ol

SMILES c1cc2c(c(cc(c2O)OC)NC(C)CCCN)nc1

Canonical_SMILES NCCC[C@H](Nc1cc(OC)c(c2c1nccc2)O)C

InChI 1/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3

InChI_3D 1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:10,11,12,1,13,2,14,4,3,15,5,7,8,6,9,17,16,18,19,20/rA:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d3s6;s3;s5d8;;;;s12;s12;s10s13;d4s6;s14;s7s15;s9;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.8707,-.4993,0;2.6028,3.5185,0;-1.5128,-1.8772,0;.7367,4.7506,0;1.2367,3.8845,0;.2367,5.6166,0;1.7367,3.0185,0;2.6125,1.5125,0;-.2633,6.4826,0;.8707,2.5185,0;.8718,-1.4993,0;-1.5143,-.8772,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;2.3528,3.9515,0;2.8528,3.0855,0;3.0358,3.7685,0;-2.0128,-1.878,0;-1.0128,-1.8765,0;-1.5121,-2.3772,0;1.1697,5.0006,0;.3037,4.5006,0;1.6697,4.1345,0;.8037,3.6345,0;.6697,5.8666,0;-.1963,5.3666,0;1.9867,2.5855,0;-.0133,6.9156,0;-.7633,6.4826,0;.4377,2.7685,0;1.305,-1.7488,0;

Duplicates ChEBI190367_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p0.sdf

Formula	C₁₅H₂₁N₃O₂
MW	275.35
InChIKey	DCIFAKQLYKKQAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.2616
PSA	80.4
MR	81.4991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.91466
PM7_Total_Energy_ev	-3274.45645
PM7_Electronic_Energy_ev	-23714.76482
PM7_Dipole_Debye	1.40014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.648
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	317.23
PM7_COSMO_Volue_cubic_ang	345.21
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	7.648
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	2.569790238233585
OPENEYE_Name	8-[[(1~{R})-4-amino-1-methyl-butyl]amino]-6-methoxy-quinolin-5-ol
SMILES	c1cc2c(c(cc(c2O)OC)NC(C)CCCN)nc1
Canonical_SMILES	NCCC[C@H](Nc1cc(OC)c(c2c1nccc2)O)C
InChI	1/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3
InChI_3D	1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:10,11,12,1,13,2,14,4,3,15,5,7,8,6,9,17,16,18,19,20/rA:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d5;d3s6;s3;s5d8;;;;s12;s12;s10s13;d4s6;s14;s7s15;s9;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.8707,-.4993,0;2.6028,3.5185,0;-1.5128,-1.8772,0;.7367,4.7506,0;1.2367,3.8845,0;.2367,5.6166,0;1.7367,3.0185,0;2.6125,1.5125,0;-.2633,6.4826,0;.8707,2.5185,0;.8718,-1.4993,0;-1.5143,-.8772,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;2.3528,3.9515,0;2.8528,3.0855,0;3.0358,3.7685,0;-2.0128,-1.878,0;-1.0128,-1.8765,0;-1.5121,-2.3772,0;1.1697,5.0006,0;.3037,4.5006,0;1.6697,4.1345,0;.8037,3.6345,0;.6697,5.8666,0;-.1963,5.3666,0;1.9867,2.5855,0;-.0133,6.9156,0;-.7633,6.4826,0;.4377,2.7685,0;1.305,-1.7488,0;
Duplicates	ChEBI190367_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190367_s0_p0.sdf