CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16124 (12851)

Formula C₂₇H₂₁N₃O₃

MW 435.48

InChIKey BRKWREZNORONDU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 6.6776

PSA 86.47

MR 130.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.31427

PM7_Total_Energy_ev -5042.55073

PM7_Electronic_Energy_ev -42162.49207

PM7_Dipole_Debye 7.46555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 449.15

PM7_COSMO_Volue_cubic_ang 504.59

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 3.300722237762238

OPENEYE_Name ~{N}-(2-aminophenyl)-6-[(7-methoxy-4-quinolyl)oxy]naphthalene-1-carboxamide

SMILES c1ccc(c(c1)N)NC(=O)c2cccc3c2ccc(c3)Oc4ccnc5c4ccc(c5)OC

Canonical_SMILES COc1ccc2c(c1)nccc2Oc1ccc2c(c1)cccc2C(=O)Nc1ccccc1N

InChI 1/C27H21N3O3/c1-32-18-9-12-22-25(16-18)29-14-13-26(22)33-19-10-11-20-17(15-19)5-4-6-21(20)27(31)30-24-8-3-2-7-23(24)28/h2-16H,28H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H21N3O3/c1-32-18-9-12-22-25(16-18)29-14-13-26(22)33-19-10-11-20-17(15-19)5-4-6-21(20)27(31)30-24-8-3-2-7-23(24)28/h2-16H,28H2,1H3,(H,30,31)

AuxInfo 1/1/N:27,1,2,3,4,7,8,9,11,10,5,6,12,15,13,14,16,24,23,17,19,18,21,22,20,25,26,29,28,30,31,33,32/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s1;s2;d5;d6;;;;d12;s4s13;s5d16;s6;d7s17;s14s18;d8;d9s21;s10d13;s11d14;s12d18;s19;;s15d20;s21;s22s26;d26;s23s25;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s29;s29;s30;/rC:11.0552,-2.4292,0;10.1938,-1.9213,0;5.83,-5.4059,0;4.9592,-4.9031,0;5.8487,-2.3987,0;.8707,-.4993,0;6.7039,-4.9081,0;11.052,-3.4292,0;9.3201,-2.4186,0;4.9822,-1.8898,0;;3.4805,-.0073,0;4.1023,-3.3964,0;.8707,1.5185,0;3.4848,1.0014,0;4.9709,-3.8976,0;5.8442,-3.3987,0;1.7371,0,0;6.7069,-3.9076,0;1.7414,1.0089,0;10.1784,-3.9264,0;9.308,-3.4236,0;4.109,-2.3887,0;0,1.0089,0;2.6039,-.5053,0;7.576,-3.413,0;-.8705,2.5063,0;2.6125,1.5125,0;10.1751,-4.9264,0;8.4389,-3.9183,0;7.5822,-2.413,0;2.5983,-1.5053,0;-.8675,1.5063,0;11.4898,-2.1819,0;10.1976,-1.4214,0;5.8285,-5.9059,0;4.5248,-5.1505,0;6.2832,-2.1513,0;.8712,-.9993,0;7.1358,-5.16,0;11.4838,-3.6813,0;8.8894,-2.1646,0;4.9852,-1.3899,0;-.4326,-.2506,0;3.9121,-.2597,0;3.6685,-3.645,0;.8707,2.0185,0;3.9191,1.2491,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;9.7413,-5.175,0;10.6074,-5.1778,0;8.4358,-4.4183,0;

Duplicates DB16124

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16124.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16124.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16124.sdf

Formula	C₂₇H₂₁N₃O₃
MW	435.48
InChIKey	BRKWREZNORONDU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	6.6776
PSA	86.47
MR	130.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.31427
PM7_Total_Energy_ev	-5042.55073
PM7_Electronic_Energy_ev	-42162.49207
PM7_Dipole_Debye	7.46555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	449.15
PM7_COSMO_Volue_cubic_ang	504.59
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	3.300722237762238
OPENEYE_Name	~{N}-(2-aminophenyl)-6-[(7-methoxy-4-quinolyl)oxy]naphthalene-1-carboxamide
SMILES	c1ccc(c(c1)N)NC(=O)c2cccc3c2ccc(c3)Oc4ccnc5c4ccc(c5)OC
Canonical_SMILES	COc1ccc2c(c1)nccc2Oc1ccc2c(c1)cccc2C(=O)Nc1ccccc1N
InChI	1/C27H21N3O3/c1-32-18-9-12-22-25(16-18)29-14-13-26(22)33-19-10-11-20-17(15-19)5-4-6-21(20)27(31)30-24-8-3-2-7-23(24)28/h2-16H,28H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H21N3O3/c1-32-18-9-12-22-25(16-18)29-14-13-26(22)33-19-10-11-20-17(15-19)5-4-6-21(20)27(31)30-24-8-3-2-7-23(24)28/h2-16H,28H2,1H3,(H,30,31)
AuxInfo	1/1/N:27,1,2,3,4,7,8,9,11,10,5,6,12,15,13,14,16,24,23,17,19,18,21,22,20,25,26,29,28,30,31,33,32/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s1;s2;d5;d6;;;;d12;s4s13;s5d16;s6;d7s17;s14s18;d8;d9s21;s10d13;s11d14;s12d18;s19;;s15d20;s21;s22s26;d26;s23s25;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s29;s29;s30;/rC:11.0552,-2.4292,0;10.1938,-1.9213,0;5.83,-5.4059,0;4.9592,-4.9031,0;5.8487,-2.3987,0;.8707,-.4993,0;6.7039,-4.9081,0;11.052,-3.4292,0;9.3201,-2.4186,0;4.9822,-1.8898,0;;3.4805,-.0073,0;4.1023,-3.3964,0;.8707,1.5185,0;3.4848,1.0014,0;4.9709,-3.8976,0;5.8442,-3.3987,0;1.7371,0,0;6.7069,-3.9076,0;1.7414,1.0089,0;10.1784,-3.9264,0;9.308,-3.4236,0;4.109,-2.3887,0;0,1.0089,0;2.6039,-.5053,0;7.576,-3.413,0;-.8705,2.5063,0;2.6125,1.5125,0;10.1751,-4.9264,0;8.4389,-3.9183,0;7.5822,-2.413,0;2.5983,-1.5053,0;-.8675,1.5063,0;11.4898,-2.1819,0;10.1976,-1.4214,0;5.8285,-5.9059,0;4.5248,-5.1505,0;6.2832,-2.1513,0;.8712,-.9993,0;7.1358,-5.16,0;11.4838,-3.6813,0;8.8894,-2.1646,0;4.9852,-1.3899,0;-.4326,-.2506,0;3.9121,-.2597,0;3.6685,-3.645,0;.8707,2.0185,0;3.9191,1.2491,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;9.7413,-5.175,0;10.6074,-5.1778,0;8.4358,-4.4183,0;
Duplicates	DB16124
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16124.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16124.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16124.sdf