CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199182_s0_p0 (2542133)

Formula C₂₆H₃₀F₃N₅O₂

MW 501.56

InChIKey GCFBAQLBLLIFNB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 4.3822

PSA 53.96

MR 142.754

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.70166

PM7_Total_Energy_ev -6515.51601

PM7_Electronic_Energy_ev -56222.12781

PM7_Dipole_Debye 2.76781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 500.89

PM7_COSMO_Volue_cubic_ang 583.71

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.0219480399894763

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

SMILES c1cc(cc(c1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)C(F)(F)F

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)CN1CCN(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

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/t18-/m0/s1

AuxInfo 1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.0281,-6.1753,0;10.6975,-5.4323,0;9.0455,-5.9631,0;.8679,-.4977,0;9.4117,-4.2672,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;10.3943,-4.4794,0;1.7358,1.0056,0;8.7323,-5.008,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;11.0668,-3.7393,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;-.8653,-.5013,0;-.8675,1.5031,0;10.3268,-3.0667,0;11.8069,-4.4119,0;11.7394,-2.9993,0;10.1817,-6.6511,0;11.1862,-5.5378,0;8.7109,-6.3346,0;.8677,-.9977,0;9.2601,-3.7907,0;.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;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;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;

Duplicates CHEMBL5199182_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p0.sdf

Formula	C₂₆H₃₀F₃N₅O₂
MW	501.56
InChIKey	GCFBAQLBLLIFNB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	4.3822
PSA	53.96
MR	142.754
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.70166
PM7_Total_Energy_ev	-6515.51601
PM7_Electronic_Energy_ev	-56222.12781
PM7_Dipole_Debye	2.76781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	500.89
PM7_COSMO_Volue_cubic_ang	583.71
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.0219480399894763
OPENEYE_Name	6,7-dimethoxy-4-[(1~{S},3~{S})-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1cc(cc(c1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)C(F)(F)F
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)CN1CCN(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
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/t18-/m0/s1
AuxInfo	1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.0281,-6.1753,0;10.6975,-5.4323,0;9.0455,-5.9631,0;.8679,-.4977,0;9.4117,-4.2672,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;10.3943,-4.4794,0;1.7358,1.0056,0;8.7323,-5.008,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;11.0668,-3.7393,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;-.8653,-.5013,0;-.8675,1.5031,0;10.3268,-3.0667,0;11.8069,-4.4119,0;11.7394,-2.9993,0;10.1817,-6.6511,0;11.1862,-5.5378,0;8.7109,-6.3346,0;.8677,-.9977,0;9.2601,-3.7907,0;.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;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;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;
Duplicates	CHEMBL5199182_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199182_s0_p0.sdf