CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12070_p0 (9802)

Formula C₂₉H₂₈F₄N₄O₄

MW 572.56

InChIKey FWYSMLBETOMXAG-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.75

logP 5.2109

PSA 77.84

MR 158.796

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.07055

PM7_Total_Energy_ev -7727.49942

PM7_Electronic_Energy_ev -72841.78949

PM7_Dipole_Debye 2.96826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.081

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 512.83

PM7_COSMO_Volue_cubic_ang 640.6

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.081

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 2.995772636389603

OPENEYE_Name 2-[(4~{S})-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4~{H}-quinazolin-4-yl]acetic acid

SMILES c1cc2c(c(c1)F)N=C(N(C2CC(=O)O)c3cc(ccc3OC)C(F)(F)F)N4CCN(CC4)c5cccc(c5)OC

Canonical_SMILES COc1cccc(c1)N1CCN(CC1)C1=Nc2c(F)cccc2[C@@H](N1c1cc(ccc1OC)C(F)(F)F)CC(=O)O

InChI 1/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1

AuxInfo 1/1/N:26,27,2,1,5,6,3,8,4,7,21,22,23,24,9,10,28,12,14,16,11,18,25,15,17,20,13,19,29,38,39,40,41,30,32,33,31,34,35,36,37/E:(11,12)(13,14)(31,32,33)(38,39)/F:26,27,2,1,5,6,3,8,4,7,21,22,23,24,9,10,28,12,14,16,11,18,25,15,17,20,13,19,29,38,39,40,41,30,32,33,31,35,34,36,37/E:(11,12)(13,14)(31,32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;d4;s1;;;s3;s4d9;d11;s5d10;s9;d6s10;s7d15;d8s13;;;;;s21;s22;s11;;;s20s25;s12;s13d19;s15s19s25;s14s21s22;s19s23s24;d20;s20;s16s26;s17s27;s18;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;/rC:;9.3302,3.3873,0;.8679,-.4977,0;6.7312,-1.8678,0;8.4621,2.8908,0;9.3314,4.3925,0;5.8621,-2.3729,0;0,1.0056,0;5.8594,-.3677,0;7.5964,4.3945,0;1.7371,0,0;6.7254,-.8677,0;1.7358,1.0056,0;7.5952,3.3893,0;4.9903,-.8728,0;8.4644,4.9012,0;4.9872,-1.878,0;.8679,1.5135,0;3.4735,1.0079,0;2.4798,-1.9077,0;6.7324,1.889,0;5.8646,3.3911,0;5.8621,1.3862,0;4.9943,2.8883,0;2.6038,-.4989,0;9.3322,6.4002,0;3.4771,-3.7573,0;3.2462,-1.2653,0;8.2384,.0116,0;2.6012,1.5123,0;3.4748,.0023,0;6.7293,2.889,0;4.9888,1.8834,0;2.6529,-2.8926,0;1.5403,-1.5651,0;8.4656,5.9012,0;3.4742,-2.7573,0;.8679,2.5135,0;7.7359,.8762,0;8.7409,-.853,0;9.103,.5141,0;-.4326,-.2506,0;9.7626,3.1362,0;.8677,-.9977,0;7.1653,-2.1159,0;8.4616,2.3908,0;9.7654,4.6407,0;5.865,-2.8729,0;-.4337,1.2543,0;5.8586,.1323,0;7.1629,4.6437,0;7.2246,1.9769,0;6.904,1.4194,0;5.5434,3.7744,0;6.1865,3.7737,0;6.1844,1.0039,0;5.5423,1.0018,0;4.5016,2.8032,0;4.824,3.3584,0;2.2826,-.882,0;9.5817,5.9669,0;9.0827,6.8335,0;9.7655,6.6497,0;3.9771,-3.7559,0;2.9771,-3.7587,0;3.4785,-4.2573,0;3.6294,-.9441,0;3.5674,-1.6485,0;1.1571,-1.8863,0;

Duplicates DB12070_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12070_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12070_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12070_p0.sdf

Formula	C₂₉H₂₈F₄N₄O₄
MW	572.56
InChIKey	FWYSMLBETOMXAG-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.75
logP	5.2109
PSA	77.84
MR	158.796
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.07055
PM7_Total_Energy_ev	-7727.49942
PM7_Electronic_Energy_ev	-72841.78949
PM7_Dipole_Debye	2.96826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.081
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	512.83
PM7_COSMO_Volue_cubic_ang	640.6
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.081
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	2.995772636389603
OPENEYE_Name	2-[(4~{S})-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4~{H}-quinazolin-4-yl]acetic acid
SMILES	c1cc2c(c(c1)F)N=C(N(C2CC(=O)O)c3cc(ccc3OC)C(F)(F)F)N4CCN(CC4)c5cccc(c5)OC
Canonical_SMILES	COc1cccc(c1)N1CCN(CC1)C1=Nc2c(F)cccc2[C@@H](N1c1cc(ccc1OC)C(F)(F)F)CC(=O)O
InChI	1/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1
AuxInfo	1/1/N:26,27,2,1,5,6,3,8,4,7,21,22,23,24,9,10,28,12,14,16,11,18,25,15,17,20,13,19,29,38,39,40,41,30,32,33,31,34,35,36,37/E:(11,12)(13,14)(31,32,33)(38,39)/F:26,27,2,1,5,6,3,8,4,7,21,22,23,24,9,10,28,12,14,16,11,18,25,15,17,20,13,19,29,38,39,40,41,30,32,33,31,35,34,36,37/E:(11,12)(13,14)(31,32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;d4;s1;;;s3;s4d9;d11;s5d10;s9;d6s10;s7d15;d8s13;;;;;s21;s22;s11;;;s20s25;s12;s13d19;s15s19s25;s14s21s22;s19s23s24;d20;s20;s16s26;s17s27;s18;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;/rC:;9.3302,3.3873,0;.8679,-.4977,0;6.7312,-1.8678,0;8.4621,2.8908,0;9.3314,4.3925,0;5.8621,-2.3729,0;0,1.0056,0;5.8594,-.3677,0;7.5964,4.3945,0;1.7371,0,0;6.7254,-.8677,0;1.7358,1.0056,0;7.5952,3.3893,0;4.9903,-.8728,0;8.4644,4.9012,0;4.9872,-1.878,0;.8679,1.5135,0;3.4735,1.0079,0;2.4798,-1.9077,0;6.7324,1.889,0;5.8646,3.3911,0;5.8621,1.3862,0;4.9943,2.8883,0;2.6038,-.4989,0;9.3322,6.4002,0;3.4771,-3.7573,0;3.2462,-1.2653,0;8.2384,.0116,0;2.6012,1.5123,0;3.4748,.0023,0;6.7293,2.889,0;4.9888,1.8834,0;2.6529,-2.8926,0;1.5403,-1.5651,0;8.4656,5.9012,0;3.4742,-2.7573,0;.8679,2.5135,0;7.7359,.8762,0;8.7409,-.853,0;9.103,.5141,0;-.4326,-.2506,0;9.7626,3.1362,0;.8677,-.9977,0;7.1653,-2.1159,0;8.4616,2.3908,0;9.7654,4.6407,0;5.865,-2.8729,0;-.4337,1.2543,0;5.8586,.1323,0;7.1629,4.6437,0;7.2246,1.9769,0;6.904,1.4194,0;5.5434,3.7744,0;6.1865,3.7737,0;6.1844,1.0039,0;5.5423,1.0018,0;4.5016,2.8032,0;4.824,3.3584,0;2.2826,-.882,0;9.5817,5.9669,0;9.0827,6.8335,0;9.7655,6.6497,0;3.9771,-3.7559,0;2.9771,-3.7587,0;3.4785,-4.2573,0;3.6294,-.9441,0;3.5674,-1.6485,0;1.1571,-1.8863,0;
Duplicates	DB12070_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12070_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12070_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12070_p0.sdf