CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14950 (12141)

Formula C₃₁H₂₄F₂N₄O₃

MW 538.56

InChIKey LZAUGCMVNLZVJV-ILRXXERZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 6.7039

PSA 97.12

MR 145.42

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.95798

PM7_Total_Energy_ev -6691.05695

PM7_Electronic_Energy_ev -59998.70749

PM7_Dipole_Debye 1.61991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 530.63

PM7_COSMO_Volue_cubic_ang 613.26

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 3.4173357782197913

OPENEYE_Name 4-fluoro-2-(4-fluorophenyl)-~{N}-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]benzofuran-3-carboxamide

SMILES c1cc2c(c(c(o2)c3ccc(cc3)F)C(=O)NC)c(c1c4cc(ccc4C)C(=O)NC5(CC5)c6ncccn6)F

Canonical_SMILES CNC(=O)c1c(oc2c1c(F)c(cc2)c1cc(ccc1C)C(=O)NC1(CC1)c1ncccn1)c1ccc(cc1)F

InChI 1/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)/f/h34,37H

InChI_3D 1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)

AuxInfo 1/1/N:30,31,9,5,4,2,3,7,8,1,6,27,28,11,12,10,19,14,17,21,15,16,20,13,18,22,23,25,26,24,29,39,40,35,32,33,34,36,37,38/E:(6,7)(8,9)(12,13)(14,15)(35,36)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;d2;s3;;;d9;s9;;s2d3;s1;s10s15;s4d10;s13;s5d16;s6d13;s7d8;s13d15;s14d18;;s17;s18;;s27;s24s27s28;s19;;s11d24;d12s24;s25s29;s26s31;d25;d26;s20s23;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s34;s35;/rC:-.084,6.3875,0;-5.4068,4.833,0;-4.8123,3.2031,0;3.2184,4.91,0;2.878,5.8558,0;-1.0735,6.5672,0;-6.3512,4.4885,0;-5.7566,2.8586,0;;1.5859,4.3225,0;0,1.0051,0;.8674,-.4976,0;-1.3696,4.8465,0;-4.6422,4.1885,0;.2608,5.4426,0;1.2455,5.2683,0;2.5706,4.1482,0;-2.1627,4.2257,0;1.8898,6.0398,0;-1.7148,5.7925,0;-6.5308,3.4996,0;-.384,4.6775,0;-2.9981,4.7883,0;1.7348,1.0051,0;2.9092,3.2072,0;-2.127,3.2264,0;3.2446,.7337,0;3.5897,1.6723,0;2.6023,1.5026,0;1.5512,6.9807,0;-2.9389,1.6964,0;.8674,1.5126,0;1.7348,0,0;2.2636,2.4435,0;-2.9746,2.6958,0;3.8934,3.03,0;-1.2437,2.7576,0;-2.7212,5.7564,0;-7.4703,3.1569,0;-.0408,3.7382,0;.2383,6.7698,0;-5.3197,5.3254,0;-4.4285,2.8825,0;3.7103,4.8207,0;3.2019,6.2367,0;-1.2449,7.0369,0;-6.7335,4.8108,0;-5.8416,2.3659,0;-.4327,-.2506,0;1.2636,3.9402,0;-.4337,1.2538,0;.8674,-.9976,0;3.6769,.4825,0;2.9222,.3515,0;3.5917,2.1723,0;4.0818,1.5837,0;2.0216,7.15,0;1.0807,6.8114,0;1.3819,7.4512,0;-2.4392,1.7143,0;-3.4386,1.6785,0;-2.921,1.1967,0;1.7716,2.5321,0;-3.4163,2.9301,0;

Duplicates DB14950

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14950.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14950.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14950.sdf

Formula	C₃₁H₂₄F₂N₄O₃
MW	538.56
InChIKey	LZAUGCMVNLZVJV-ILRXXERZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	6.7039
PSA	97.12
MR	145.42
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.95798
PM7_Total_Energy_ev	-6691.05695
PM7_Electronic_Energy_ev	-59998.70749
PM7_Dipole_Debye	1.61991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	530.63
PM7_COSMO_Volue_cubic_ang	613.26
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	3.4173357782197913
OPENEYE_Name	4-fluoro-2-(4-fluorophenyl)-~{N}-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]benzofuran-3-carboxamide
SMILES	c1cc2c(c(c(o2)c3ccc(cc3)F)C(=O)NC)c(c1c4cc(ccc4C)C(=O)NC5(CC5)c6ncccn6)F
Canonical_SMILES	CNC(=O)c1c(oc2c1c(F)c(cc2)c1cc(ccc1C)C(=O)NC1(CC1)c1ncccn1)c1ccc(cc1)F
InChI	1/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)/f/h34,37H
InChI_3D	1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)
AuxInfo	1/1/N:30,31,9,5,4,2,3,7,8,1,6,27,28,11,12,10,19,14,17,21,15,16,20,13,18,22,23,25,26,24,29,39,40,35,32,33,34,36,37,38/E:(6,7)(8,9)(12,13)(14,15)(35,36)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;d2;s3;;;d9;s9;;s2d3;s1;s10s15;s4d10;s13;s5d16;s6d13;s7d8;s13d15;s14d18;;s17;s18;;s27;s24s27s28;s19;;s11d24;d12s24;s25s29;s26s31;d25;d26;s20s23;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s34;s35;/rC:-.084,6.3875,0;-5.4068,4.833,0;-4.8123,3.2031,0;3.2184,4.91,0;2.878,5.8558,0;-1.0735,6.5672,0;-6.3512,4.4885,0;-5.7566,2.8586,0;;1.5859,4.3225,0;0,1.0051,0;.8674,-.4976,0;-1.3696,4.8465,0;-4.6422,4.1885,0;.2608,5.4426,0;1.2455,5.2683,0;2.5706,4.1482,0;-2.1627,4.2257,0;1.8898,6.0398,0;-1.7148,5.7925,0;-6.5308,3.4996,0;-.384,4.6775,0;-2.9981,4.7883,0;1.7348,1.0051,0;2.9092,3.2072,0;-2.127,3.2264,0;3.2446,.7337,0;3.5897,1.6723,0;2.6023,1.5026,0;1.5512,6.9807,0;-2.9389,1.6964,0;.8674,1.5126,0;1.7348,0,0;2.2636,2.4435,0;-2.9746,2.6958,0;3.8934,3.03,0;-1.2437,2.7576,0;-2.7212,5.7564,0;-7.4703,3.1569,0;-.0408,3.7382,0;.2383,6.7698,0;-5.3197,5.3254,0;-4.4285,2.8825,0;3.7103,4.8207,0;3.2019,6.2367,0;-1.2449,7.0369,0;-6.7335,4.8108,0;-5.8416,2.3659,0;-.4327,-.2506,0;1.2636,3.9402,0;-.4337,1.2538,0;.8674,-.9976,0;3.6769,.4825,0;2.9222,.3515,0;3.5917,2.1723,0;4.0818,1.5837,0;2.0216,7.15,0;1.0807,6.8114,0;1.3819,7.4512,0;-2.4392,1.7143,0;-3.4386,1.6785,0;-2.921,1.1967,0;1.7716,2.5321,0;-3.4163,2.9301,0;
Duplicates	DB14950
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14950.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14950.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14950.sdf