CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199182_s0_p7 (2542134)

Formula C₂₆H₃₁F₃N₅O₂

MW 502.56

InChIKey GCFBAQLBLLIFNB-CJBZZPNJNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 4.5964

PSA 55.16

MR 143.717

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.74909

PM7_Total_Energy_ev -6522.52426

PM7_Electronic_Energy_ev -55543.9184

PM7_Dipole_Debye 9.92261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.638

PM7_LUMO_Energy_ev -4.038

PM7_COSMO_Area_square_ang 501.94

PM7_COSMO_Volue_cubic_ang 587.26

PM7_Electron_Affinity_ev 4.038

PM7_Ionization_Energy_ev 10.638

PM7_Energy_Gap_ev 6.6

PM7_Global_Hardness_ev 3.3

PM7_Global_Softness_ev 0.30303030303030304

PM7_Chemical_Potential_ev -7.338

PM7_Electronigativity_ev 7.338

PM7_Back_Donation_Energy_ev -0.825

PM7_Electrophilicity_ev 8.158521818181818

OPENEYE_Name 6,7-dimethoxy-4-[(1~{S},3~{R})-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]quinazoline

SMILES c1cc(cc(c1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)C(F)(F)F

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1cccc(c1)C(F)(F)F

InChI 1/C26H30F3N5O2/c1-35-23-13-21-22(14-24(23)36-2)30-17-31-25(21)34-7-6-18(16-34)15-32-8-10-33(11-9-32)20-5-3-4-19(12-20)26(27,28)29/h3-5,12-14,17-18H,6-11,15-16H2,1-2H3/p+1/fC26H31F3N5O2/h32H/q+1

InChI_3D 1S/C26H30F3N5O2/c1-35-23-13-21-22(14-24(23)36-2)30-17-31-25(21)34-7-6-18(16-34)15-32-8-10-33(11-9-32)20-5-3-4-19(12-20)26(27,28)29/h3-5,12-14,17-18H,6-11,15-16H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,15,16,19,20,17,18,5,4,6,25,21,7,22,9,11,8,10,12,13,14,26,34,35,36,27,28,31,29,30,32,33/E:(8,9)(10,11)(27,28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d6s8;d3s5;s4;s6d12;s8;;s15;;;s17;s18;;s15s21;;;s22;s9;d7s10;s7d14;s11s17s18;s14s16s21;s19s20s25;s12s23;s13s24;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:8.6031,-8.6401,0;9.5937,-8.5031,0;7.9883,-7.8448,0;.8679,-.4977,0;9.361,-6.7837,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;9.9757,-7.5789,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;6.7619,-6.2582,0;8.1344,-5.1972,0;6.1472,-5.463,0;7.5197,-4.402,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;10.9669,-7.4463,0;2.6012,1.5123,0;3.4748,.0023,0;7.7525,-6.1214,0;2.6037,-2.2489,0;6.5231,-4.531,0;-.8653,-.5013,0;-.8675,1.5031,0;10.8343,-6.4551,0;11.0995,-8.4375,0;11.9581,-7.3137,0;8.4141,-9.103,0;9.8995,-8.8987,0;7.493,-7.9133,0;.8677,-.9977,0;9.552,-6.3216,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;6.9148,-6.7342,0;6.3194,-6.4911,0;8.4712,-4.8277,0;8.5566,-5.4651,0;5.8114,-5.8335,0;5.7235,-5.1975,0;7.3695,-3.9251,0;7.9628,-4.1704,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.918,-3.6729,0;4.7069,-4.6504,0;6.544,-4.0314,0;

Duplicates CHEMBL5199182_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p7.sdf

Formula	C₂₆H₃₁F₃N₅O₂
MW	502.56
InChIKey	GCFBAQLBLLIFNB-CJBZZPNJNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	4.5964
PSA	55.16
MR	143.717
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.74909
PM7_Total_Energy_ev	-6522.52426
PM7_Electronic_Energy_ev	-55543.9184
PM7_Dipole_Debye	9.92261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.638
PM7_LUMO_Energy_ev	-4.038
PM7_COSMO_Area_square_ang	501.94
PM7_COSMO_Volue_cubic_ang	587.26
PM7_Electron_Affinity_ev	4.038
PM7_Ionization_Energy_ev	10.638
PM7_Energy_Gap_ev	6.6
PM7_Global_Hardness_ev	3.3
PM7_Global_Softness_ev	0.30303030303030304
PM7_Chemical_Potential_ev	-7.338
PM7_Electronigativity_ev	7.338
PM7_Back_Donation_Energy_ev	-0.825
PM7_Electrophilicity_ev	8.158521818181818
OPENEYE_Name	6,7-dimethoxy-4-[(1~{S},3~{R})-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1cc(cc(c1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)C(F)(F)F
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI	1/C26H30F3N5O2/c1-35-23-13-21-22(14-24(23)36-2)30-17-31-25(21)34-7-6-18(16-34)15-32-8-10-33(11-9-32)20-5-3-4-19(12-20)26(27,28)29/h3-5,12-14,17-18H,6-11,15-16H2,1-2H3/p+1/fC26H31F3N5O2/h32H/q+1
InChI_3D	1S/C26H30F3N5O2/c1-35-23-13-21-22(14-24(23)36-2)30-17-31-25(21)34-7-6-18(16-34)15-32-8-10-33(11-9-32)20-5-3-4-19(12-20)26(27,28)29/h3-5,12-14,17-18H,6-11,15-16H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,15,16,19,20,17,18,5,4,6,25,21,7,22,9,11,8,10,12,13,14,26,34,35,36,27,28,31,29,30,32,33/E:(8,9)(10,11)(27,28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d6s8;d3s5;s4;s6d12;s8;;s15;;;s17;s18;;s15s21;;;s22;s9;d7s10;s7d14;s11s17s18;s14s16s21;s19s20s25;s12s23;s13s24;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:8.6031,-8.6401,0;9.5937,-8.5031,0;7.9883,-7.8448,0;.8679,-.4977,0;9.361,-6.7837,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;9.9757,-7.5789,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;6.7619,-6.2582,0;8.1344,-5.1972,0;6.1472,-5.463,0;7.5197,-4.402,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;10.9669,-7.4463,0;2.6012,1.5123,0;3.4748,.0023,0;7.7525,-6.1214,0;2.6037,-2.2489,0;6.5231,-4.531,0;-.8653,-.5013,0;-.8675,1.5031,0;10.8343,-6.4551,0;11.0995,-8.4375,0;11.9581,-7.3137,0;8.4141,-9.103,0;9.8995,-8.8987,0;7.493,-7.9133,0;.8677,-.9977,0;9.552,-6.3216,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;6.9148,-6.7342,0;6.3194,-6.4911,0;8.4712,-4.8277,0;8.5566,-5.4651,0;5.8114,-5.8335,0;5.7235,-5.1975,0;7.3695,-3.9251,0;7.9628,-4.1704,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.918,-3.6729,0;4.7069,-4.6504,0;6.544,-4.0314,0;
Duplicates	CHEMBL5199182_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p7.sdf