CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102804 (2918)

Formula C₂₀H₂₁N₃O₂

MW 335.4

InChIKey QBIVRVOTCLJESK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.128

PSA 64.11

MR 97.9342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.44913

PM7_Total_Energy_ev -3888.60959

PM7_Electronic_Energy_ev -30371.1431

PM7_Dipole_Debye 2.51666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -1.642

PM7_COSMO_Area_square_ang 368.99

PM7_COSMO_Volue_cubic_ang 411.62

PM7_Electron_Affinity_ev 1.642

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.443

PM7_Electronigativity_ev 5.443

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.8971650881347015

OPENEYE_Name ~{N}-[[2-[(1~{R})-1-methylpropoxy]phenyl]methyl]-1,6-naphthyridine-2-carboxamide

SMILES c1ccc(c(c1)CNC(=O)c2ccc3cnccc3n2)OC(C)CC

Canonical_SMILES CC[C@H](Oc1ccccc1CNC(=O)c1ccc2c(n1)ccnc2)C

InChI 1/C20H21N3O2/c1-3-14(2)25-19-7-5-4-6-16(19)13-22-20(24)18-9-8-15-12-21-11-10-17(15)23-18/h4-12,14H,3,13H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H21N3O2/c1-3-14(2)25-19-7-5-4-6-16(19)13-22-20(24)18-9-8-15-12-21-11-10-17(15)23-18/h4-12,14H,3,13H2,1-2H3,(H,22,24)/t14-/m1/s1

AuxInfo 1/1/N:16,17,19,1,2,4,5,3,6,7,8,9,18,20,10,11,12,14,13,15,21,23,22,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;;s3s9;d4;s7d10;d5s11;s6;s14;;;s11;s16;s17s19;s8d9;s12d14;s15s18;d15;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;/rC:3.4868,4.9954,0;4.3531,4.4959,0;-.8766,-.498,0;2.6181,4.5,0;4.3507,3.4907,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;3.482,2.985,0;.0043,1.0087,0;.873,1.5041,0;3.3385,-.9967,0;4.8447,1.5978,0;1.747,2.9994,0;3.8406,-.1319,0;4.3426,.733,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;3.4778,1.235,0;3.4879,5.4954,0;4.7863,4.7455,0;-.8794,-.998,0;2.186,4.7517,0;4.7838,3.2409,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;3.7709,-1.2477,0;3.0875,-1.4291,0;2.9061,-.7457,0;5.2771,1.3468,0;4.4123,1.8488,0;5.0957,2.0302,0;1.9947,2.5651,0;1.4993,3.4338,0;4.273,-.3829,0;3.4081,.1192,0;4.775,.482,0;.4466,2.7564,0;

Duplicates CHEMBL102804;CHEMBL317750

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102804.sdf

Formula	C₂₀H₂₁N₃O₂
MW	335.4
InChIKey	QBIVRVOTCLJESK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.128
PSA	64.11
MR	97.9342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.44913
PM7_Total_Energy_ev	-3888.60959
PM7_Electronic_Energy_ev	-30371.1431
PM7_Dipole_Debye	2.51666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-1.642
PM7_COSMO_Area_square_ang	368.99
PM7_COSMO_Volue_cubic_ang	411.62
PM7_Electron_Affinity_ev	1.642
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.443
PM7_Electronigativity_ev	5.443
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.8971650881347015
OPENEYE_Name	~{N}-[[2-[(1~{R})-1-methylpropoxy]phenyl]methyl]-1,6-naphthyridine-2-carboxamide
SMILES	c1ccc(c(c1)CNC(=O)c2ccc3cnccc3n2)OC(C)CC
Canonical_SMILES	CC[C@H](Oc1ccccc1CNC(=O)c1ccc2c(n1)ccnc2)C
InChI	1/C20H21N3O2/c1-3-14(2)25-19-7-5-4-6-16(19)13-22-20(24)18-9-8-15-12-21-11-10-17(15)23-18/h4-12,14H,3,13H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H21N3O2/c1-3-14(2)25-19-7-5-4-6-16(19)13-22-20(24)18-9-8-15-12-21-11-10-17(15)23-18/h4-12,14H,3,13H2,1-2H3,(H,22,24)/t14-/m1/s1
AuxInfo	1/1/N:16,17,19,1,2,4,5,3,6,7,8,9,18,20,10,11,12,14,13,15,21,23,22,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;;s3s9;d4;s7d10;d5s11;s6;s14;;;s11;s16;s17s19;s8d9;s12d14;s15s18;d15;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;/rC:3.4868,4.9954,0;4.3531,4.4959,0;-.8766,-.498,0;2.6181,4.5,0;4.3507,3.4907,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;3.482,2.985,0;.0043,1.0087,0;.873,1.5041,0;3.3385,-.9967,0;4.8447,1.5978,0;1.747,2.9994,0;3.8406,-.1319,0;4.3426,.733,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;3.4778,1.235,0;3.4879,5.4954,0;4.7863,4.7455,0;-.8794,-.998,0;2.186,4.7517,0;4.7838,3.2409,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;3.7709,-1.2477,0;3.0875,-1.4291,0;2.9061,-.7457,0;5.2771,1.3468,0;4.4123,1.8488,0;5.0957,2.0302,0;1.9947,2.5651,0;1.4993,3.4338,0;4.273,-.3829,0;3.4081,.1192,0;4.775,.482,0;.4466,2.7564,0;
Duplicates	CHEMBL102804;CHEMBL317750
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102804.sdf