CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185231_s0_t0 (2526993)

Formula C₂₆H₂₆F₃N₇

MW 493.54

InChIKey BBSADORXIKSHBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 5.4844

PSA 75.52

MR 129.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.29692

PM7_Total_Energy_ev -6240.72716

PM7_Electronic_Energy_ev -60792.64479

PM7_Dipole_Debye 7.12239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 412.11

PM7_COSMO_Volue_cubic_ang 595.83

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 3.2522908551068883

OPENEYE_Name ~{N}-[(~{R})-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-pyrimidin-5-yl-methyl]-~{N}-propyl-1-[3-(trifluoromethyl)phenyl]cyclopropanamine

SMILES c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cncnc3)N(C4(CC4)c5cccc(c5)C(F)(F)F)CCC

Canonical_SMILES CCCN(C1(CC1)c1cccc(c1)C(F)(F)F)[C@@H](c1[nH]nnn1c1ccccc1C)c1cncnc1

InChI 1/C26H26F3N7/c1-3-13-35(25(11-12-25)20-8-6-9-21(14-20)26(27,28)29)23(19-15-30-17-31-16-19)24-32-33-34-36(24)22-10-5-4-7-18(22)2/h4-10,14-17,23H,3,11-13H2,1-2H3

InChI_3D 1S/C26H27F3N7/c1-3-13-35(25(11-12-25)20-8-6-9-21(14-20)26(27,28)29)23(19-15-30-17-31-16-19)24-32-33-34-36(24)22-10-5-4-7-18(22)2/h4-10,14-17,23H,3,11-13H2,1-2H3,(H,32,33,34)/t23-/m1/s1

AuxInfo 1/1/N:22,21,23,1,2,3,5,4,6,7,18,19,24,8,9,10,11,14,15,12,13,16,25,17,20,26,34,35,36,28,29,27,30,31,33,32/E:(11,12)(15,16)(27,28,29)(30,31)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNN+NFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;;s4d8;d6s8;d5;d9s10;d7s14;;;s18;s12s18s19;s14;;s22;s23;s15s17;s13;s17;s9d11;d10s11;s27;d30;s16d17s31;s20s24s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-3.9197,1.9746,0;-2.9676,1.6686,0;1.101,-4.7176,0;.9296,-3.7324,0;-4.6646,1.3074,0;2.0458,-5.0608,0;-2.7583,.6855,0;2.6382,-3.4301,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.6934,-3.0869,0;2.8192,-4.4188,0;-4.4553,.3242,0;;-3.5011,.0083,0;-2.3797,-1.3783,0;2.3264,-1.0188,0;1.5592,-.3773,0;1.3859,-1.3641,0;-5.7589,-.8433,0;-1.8605,-3.9667,0;-1.3617,-3.1,0;-.8629,-2.2332,0;-.8653,-.5012,0;3.7591,-4.7602,0;-2.4797,-2.3733,0;.8674,1.5126,0;1.7348,0,0;-3.459,-2.5833,0;-3.9635,-1.7179,0;-3.2929,-.9698,0;-.3641,-1.3665,0;3.4177,-5.7001,0;4.1005,-3.8203,0;4.699,-5.1016,0;-4.0238,2.4637,0;-2.5966,2.0038,0;.7178,-5.0387,0;.4596,-3.5617,0;-5.1399,1.4625,0;2.1315,-5.5534,0;-2.2823,.5325,0;3.02,-3.1073,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;2.7087,-.6966,0;2.5774,-1.4512,0;1.0892,-.2068,0;1.8086,.056,0;-6.0925,-.4708,0;-5.4254,-1.2157,0;-6.1314,-1.1769,0;-1.4272,-4.2161,0;-2.2939,-3.7173,0;-2.1099,-4.4,0;-.9284,-3.3494,0;-1.7951,-2.8506,0;-1.2963,-1.9838,0;-.4296,-2.4826,0;-1.1159,-.0685,0;

Duplicates CHEMBL5185231_s0_t0;CHEMBL5185231_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185231_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185231_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185231_s0_t0.sdf

Formula	C₂₆H₂₆F₃N₇
MW	493.54
InChIKey	BBSADORXIKSHBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	5.4844
PSA	75.52
MR	129.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.29692
PM7_Total_Energy_ev	-6240.72716
PM7_Electronic_Energy_ev	-60792.64479
PM7_Dipole_Debye	7.12239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	412.11
PM7_COSMO_Volue_cubic_ang	595.83
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	3.2522908551068883
OPENEYE_Name	~{N}-[(~{R})-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-pyrimidin-5-yl-methyl]-~{N}-propyl-1-[3-(trifluoromethyl)phenyl]cyclopropanamine
SMILES	c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cncnc3)N(C4(CC4)c5cccc(c5)C(F)(F)F)CCC
Canonical_SMILES	CCCN(C1(CC1)c1cccc(c1)C(F)(F)F)[C@@H](c1[nH]nnn1c1ccccc1C)c1cncnc1
InChI	1/C26H26F3N7/c1-3-13-35(25(11-12-25)20-8-6-9-21(14-20)26(27,28)29)23(19-15-30-17-31-16-19)24-32-33-34-36(24)22-10-5-4-7-18(22)2/h4-10,14-17,23H,3,11-13H2,1-2H3
InChI_3D	1S/C26H27F3N7/c1-3-13-35(25(11-12-25)20-8-6-9-21(14-20)26(27,28)29)23(19-15-30-17-31-16-19)24-32-33-34-36(24)22-10-5-4-7-18(22)2/h4-10,14-17,23H,3,11-13H2,1-2H3,(H,32,33,34)/t23-/m1/s1
AuxInfo	1/1/N:22,21,23,1,2,3,5,4,6,7,18,19,24,8,9,10,11,14,15,12,13,16,25,17,20,26,34,35,36,28,29,27,30,31,33,32/E:(11,12)(15,16)(27,28,29)(30,31)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNN+NFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;;s4d8;d6s8;d5;d9s10;d7s14;;;s18;s12s18s19;s14;;s22;s23;s15s17;s13;s17;s9d11;d10s11;s27;d30;s16d17s31;s20s24s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-3.9197,1.9746,0;-2.9676,1.6686,0;1.101,-4.7176,0;.9296,-3.7324,0;-4.6646,1.3074,0;2.0458,-5.0608,0;-2.7583,.6855,0;2.6382,-3.4301,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.6934,-3.0869,0;2.8192,-4.4188,0;-4.4553,.3242,0;;-3.5011,.0083,0;-2.3797,-1.3783,0;2.3264,-1.0188,0;1.5592,-.3773,0;1.3859,-1.3641,0;-5.7589,-.8433,0;-1.8605,-3.9667,0;-1.3617,-3.1,0;-.8629,-2.2332,0;-.8653,-.5012,0;3.7591,-4.7602,0;-2.4797,-2.3733,0;.8674,1.5126,0;1.7348,0,0;-3.459,-2.5833,0;-3.9635,-1.7179,0;-3.2929,-.9698,0;-.3641,-1.3665,0;3.4177,-5.7001,0;4.1005,-3.8203,0;4.699,-5.1016,0;-4.0238,2.4637,0;-2.5966,2.0038,0;.7178,-5.0387,0;.4596,-3.5617,0;-5.1399,1.4625,0;2.1315,-5.5534,0;-2.2823,.5325,0;3.02,-3.1073,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;2.7087,-.6966,0;2.5774,-1.4512,0;1.0892,-.2068,0;1.8086,.056,0;-6.0925,-.4708,0;-5.4254,-1.2157,0;-6.1314,-1.1769,0;-1.4272,-4.2161,0;-2.2939,-3.7173,0;-2.1099,-4.4,0;-.9284,-3.3494,0;-1.7951,-2.8506,0;-1.2963,-1.9838,0;-.4296,-2.4826,0;-1.1159,-.0685,0;
Duplicates	CHEMBL5185231_s0_t0;CHEMBL5185231_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185231_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185231_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185231_s0_t0.sdf