CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07274 (6686)

Formula C₂₅H₂₂N₂O₄

MW 414.46

InChIKey ZATGFXTWDKIEKC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.4806

PSA 69.68

MR 119.245

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.78134

PM7_Total_Energy_ev -4918.39592

PM7_Electronic_Energy_ev -40574.37307

PM7_Dipole_Debye 4.81801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 430.53

PM7_COSMO_Volue_cubic_ang 487.4

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 3.3441343832020998

OPENEYE_Name ~{N}-cyclopropyl-6-[(6,7-dimethoxy-4-quinolyl)oxy]naphthalene-1-carboxamide

SMILES c1cc2cc(ccc2c(c1)C(=O)NC3CC3)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc2c(c1)cccc2C(=O)NC1CC1

InChI 1/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:24,25,1,2,4,21,22,5,3,6,10,7,8,9,11,23,16,12,14,13,15,17,18,19,20,26,27,28,30,31,29/E:(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s2s7;s3d11;s8;d4s12;s9s13;s5d7;s6d13;d8;d9s18;s14;;s21;s21s22;;;s10d15;s20s23;d20;s16s17;s18s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s27;/rC:5.83,-5.4059,0;4.9592,-4.9031,0;5.8487,-2.3987,0;6.7039,-4.9081,0;4.9822,-1.8898,0;3.4805,-.0073,0;4.1023,-3.3964,0;.8707,-.4993,0;.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;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.576,-3.413,0;9.9478,-4.1946,0;10.296,-3.2572,0;9.308,-3.4236,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;8.4389,-3.9183,0;7.5822,-2.413,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;5.8285,-5.9059,0;4.5248,-5.1505,0;6.2832,-2.1513,0;7.1358,-5.16,0;4.9852,-1.3899,0;3.9121,-.2597,0;3.6685,-3.645,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;10.3793,-4.4473,0;9.6242,-4.5758,0;10.2996,-2.7572,0;10.7878,-3.3474,0;9.1403,-2.9526,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;8.4358,-4.4183,0;

Duplicates DB07274

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07274.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07274.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07274.sdf

Formula	C₂₅H₂₂N₂O₄
MW	414.46
InChIKey	ZATGFXTWDKIEKC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.4806
PSA	69.68
MR	119.245
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.78134
PM7_Total_Energy_ev	-4918.39592
PM7_Electronic_Energy_ev	-40574.37307
PM7_Dipole_Debye	4.81801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	430.53
PM7_COSMO_Volue_cubic_ang	487.4
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	3.3441343832020998
OPENEYE_Name	~{N}-cyclopropyl-6-[(6,7-dimethoxy-4-quinolyl)oxy]naphthalene-1-carboxamide
SMILES	c1cc2cc(ccc2c(c1)C(=O)NC3CC3)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc2c(c1)cccc2C(=O)NC1CC1
InChI	1/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:24,25,1,2,4,21,22,5,3,6,10,7,8,9,11,23,16,12,14,13,15,17,18,19,20,26,27,28,30,31,29/E:(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s2s7;s3d11;s8;d4s12;s9s13;s5d7;s6d13;d8;d9s18;s14;;s21;s21s22;;;s10d15;s20s23;d20;s16s17;s18s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s27;/rC:5.83,-5.4059,0;4.9592,-4.9031,0;5.8487,-2.3987,0;6.7039,-4.9081,0;4.9822,-1.8898,0;3.4805,-.0073,0;4.1023,-3.3964,0;.8707,-.4993,0;.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;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.576,-3.413,0;9.9478,-4.1946,0;10.296,-3.2572,0;9.308,-3.4236,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;8.4389,-3.9183,0;7.5822,-2.413,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;5.8285,-5.9059,0;4.5248,-5.1505,0;6.2832,-2.1513,0;7.1358,-5.16,0;4.9852,-1.3899,0;3.9121,-.2597,0;3.6685,-3.645,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;10.3793,-4.4473,0;9.6242,-4.5758,0;10.2996,-2.7572,0;10.7878,-3.3474,0;9.1403,-2.9526,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;8.4358,-4.4183,0;
Duplicates	DB07274
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07274.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07274.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07274.sdf