CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12307_p7 (10062)

Formula C₃₄H₃₅F₂N₄O₆

MW 633.67

InChIKey CXQHYVUVSFXTMY-IKJUQECVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.7

logP 6.0705

PSA 112.45

MR 172.132

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.39833

PM7_Total_Energy_ev -8087.42928

PM7_Electronic_Energy_ev -74905.47707

PM7_Dipole_Debye 40.74864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.225

PM7_LUMO_Energy_ev -4.107

PM7_COSMO_Area_square_ang 638.86

PM7_COSMO_Volue_cubic_ang 732.65

PM7_Electron_Affinity_ev 4.107

PM7_Ionization_Energy_ev 10.225

PM7_Energy_Gap_ev 6.118

PM7_Global_Hardness_ev 3.059

PM7_Global_Softness_ev 0.32690421706440015

PM7_Chemical_Potential_ev -7.166

PM7_Electronigativity_ev 7.166

PM7_Back_Donation_Energy_ev -0.76475

PM7_Electrophilicity_ev 8.39352010460935

OPENEYE_Name ~{N}1'-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)-4-quinolyl]oxy]phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

SMILES c1cc(c(cc1NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)F)F)Oc4ccnc5c4cc(c(c5)OCCC[NH+]6CCOCC6)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OCCC[NH+]1CCOCC1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F

InChI 1/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)/p+1/fC34H35F2N4O6/h38-40H/q+1

InChI_3D 1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)/p+1

AuxInfo 1/1/N:31,32,5,6,2,3,1,4,7,24,25,11,33,26,27,34,28,29,10,8,9,20,14,15,12,21,13,17,16,18,19,22,23,30,45,46,35,37,38,36,39,40,43,41,44,42/E:(3,4)(5,6)(10,11)(14,15)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;d7;s8;s9s12;s2d3;s1d10;s4;s7d12;d8;d9s18;s5d6;s10d16;;;;s24;;;s26;s27;s22s23s24s25;;;s32;s32;s11d13;s26s27s33;s14s22;s15s23;d22;d23;s28s29;s16s17;s18s31;s19s34;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s36;/rC:5.8441,-2.3932,0;12.8311,-2.5227,0;11.5041,-1.4049,0;4.9808,-1.8884,0;13.4787,-1.7539,0;12.1517,-.6361,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;11.8471,-2.3443,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;13.1422,-.8067,0;4.1004,-3.3938,0;10.2183,-2.9336,0;7.5764,-3.3953,0;9.7329,-5.0412,0;8.7478,-5.2134,0;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;9.0909,-4.2721,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;11.2028,-3.1091,0;6.7098,-3.8943,0;9.8781,-1.9933,0;7.5776,-2.3953,0;-6.9553,-.5395,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;13.7865,-.0419,0;3.2331,-3.8916,0;6.2778,-2.1443,0;13.0005,-2.9931,0;11.0117,-1.3179,0;4.9829,-1.3884,0;13.9706,-1.8431,0;11.9802,-.1665,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;9.903,-5.5114,0;10.1665,-4.7922,0;8.2555,-5.1261,0;8.7473,-5.7134,0;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;11.3729,-3.5793,0;6.7092,-4.3943,0;-4.6508,-1.2623,0;

Duplicates DB12307_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12307_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12307_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12307_p7.sdf

Formula	C₃₄H₃₅F₂N₄O₆
MW	633.67
InChIKey	CXQHYVUVSFXTMY-IKJUQECVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.7
logP	6.0705
PSA	112.45
MR	172.132
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.39833
PM7_Total_Energy_ev	-8087.42928
PM7_Electronic_Energy_ev	-74905.47707
PM7_Dipole_Debye	40.74864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.225
PM7_LUMO_Energy_ev	-4.107
PM7_COSMO_Area_square_ang	638.86
PM7_COSMO_Volue_cubic_ang	732.65
PM7_Electron_Affinity_ev	4.107
PM7_Ionization_Energy_ev	10.225
PM7_Energy_Gap_ev	6.118
PM7_Global_Hardness_ev	3.059
PM7_Global_Softness_ev	0.32690421706440015
PM7_Chemical_Potential_ev	-7.166
PM7_Electronigativity_ev	7.166
PM7_Back_Donation_Energy_ev	-0.76475
PM7_Electrophilicity_ev	8.39352010460935
OPENEYE_Name	~{N}1'-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)-4-quinolyl]oxy]phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	c1cc(c(cc1NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)F)F)Oc4ccnc5c4cc(c(c5)OCCC[NH+]6CCOCC6)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCC[NH+]1CCOCC1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI	1/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)/p+1/fC34H35F2N4O6/h38-40H/q+1
InChI_3D	1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)/p+1
AuxInfo	1/1/N:31,32,5,6,2,3,1,4,7,24,25,11,33,26,27,34,28,29,10,8,9,20,14,15,12,21,13,17,16,18,19,22,23,30,45,46,35,37,38,36,39,40,43,41,44,42/E:(3,4)(5,6)(10,11)(14,15)(17,18)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;d7;s8;s9s12;s2d3;s1d10;s4;s7d12;d8;d9s18;s5d6;s10d16;;;;s24;;;s26;s27;s22s23s24s25;;;s32;s32;s11d13;s26s27s33;s14s22;s15s23;d22;d23;s28s29;s16s17;s18s31;s19s34;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s36;/rC:5.8441,-2.3932,0;12.8311,-2.5227,0;11.5041,-1.4049,0;4.9808,-1.8884,0;13.4787,-1.7539,0;12.1517,-.6361,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;11.8471,-2.3443,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;13.1422,-.8067,0;4.1004,-3.3938,0;10.2183,-2.9336,0;7.5764,-3.3953,0;9.7329,-5.0412,0;8.7478,-5.2134,0;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;9.0909,-4.2721,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;11.2028,-3.1091,0;6.7098,-3.8943,0;9.8781,-1.9933,0;7.5776,-2.3953,0;-6.9553,-.5395,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;13.7865,-.0419,0;3.2331,-3.8916,0;6.2778,-2.1443,0;13.0005,-2.9931,0;11.0117,-1.3179,0;4.9829,-1.3884,0;13.9706,-1.8431,0;11.9802,-.1665,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;9.903,-5.5114,0;10.1665,-4.7922,0;8.2555,-5.1261,0;8.7473,-5.7134,0;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;11.3729,-3.5793,0;6.7092,-4.3943,0;-4.6508,-1.2623,0;
Duplicates	DB12307_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12307_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12307_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12307_p7.sdf