CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196620_s0_t0 (2539431)

Formula C₂₃H₂₄F₃N₅

MW 427.48

InChIKey XRGFZIHAFVEAEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 5.3194

PSA 49.74

MR 111.855

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.50756

PM7_Total_Energy_ev -5472.90124

PM7_Electronic_Energy_ev -48365.89123

PM7_Dipole_Debye 6.59247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 379.39

PM7_COSMO_Volue_cubic_ang 522.93

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.9489475054354046

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

SMILES c1ccc(c(c1)C)[n+]2c([n-]nn2)C(C3CC3)N(C4CC4)Cc5cccc(c5)C(F)(F)F

Canonical_SMILES Cc1ccccc1n1nn[nH]c1[C@H](N(C1CC1)Cc1cccc(c1)C(F)(F)F)C1CC1

InChI 1/C23H24F3N5/c1-15-5-2-3-8-20(15)31-22(27-28-29-31)21(17-9-10-17)30(19-11-12-19)14-16-6-4-7-18(13-16)23(24,25)26/h2-8,13,17,19,21H,9-12,14H2,1H3

InChI_3D 1S/C23H25F3N5/c1-15-5-2-3-8-20(15)31-22(27-28-29-31)21(17-9-10-17)30(19-11-12-19)14-16-6-4-7-18(13-16)23(24,25)26/h2-8,13,17,19,21H,9-12,14H2,1H3,(H,27,28,29)/t21-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,14,15,16,17,8,21,11,9,18,10,19,12,22,13,23,29,30,31,24,25,26,28,27/E:(9,10)(11,12)(24,25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;d7s11;;;s14;;s16;s14s15;s16s17;s11;s9;s13s18;s10;s13;s24;d25;s12d13s26;s19s21s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;/rC:.8027,3.6013,0;-.064,3.1025,0;-5.95,-2.1474,0;1.671,3.1051,0;-4.9728,-1.9348,0;-6.624,-1.4017,0;-.0625,2.0973,0;-5.3369,-.2383,0;-4.6628,-.9841,0;-6.3209,-.4434,0;1.6725,2.0999,0;.8058,1.5909,0;;-3.1909,2.0724,0;-4.118,1.6977,0;-1.9196,-1.9442,0;-.9294,-2.0833,0;-3.3292,1.0801,0;-1.3037,-1.154,0;2.5408,1.6038,0;-2.9512,-.6195,0;-1.6646,.5401,0;-6.9914,.2985,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.9732,-.4111,0;-7.7333,-.372,0;-6.2495,.969,0;-7.6619,1.0404,0;.8019,4.1013,0;-.4971,3.3524,0;-6.1029,-2.6235,0;2.1032,3.3564,0;-4.6376,-2.3058,0;-7.1126,-1.508,0;-.4959,1.8479,0;-5.1818,.237,0;-3.2951,2.5614,0;-2.6912,2.0902,0;-4.4898,1.3634,0;-4.3829,2.1218,0;-2.0739,-2.4198,0;-2.3613,-1.7098,0;-.4402,-1.9797,0;-.9121,-2.583,0;-3.564,.6387,0;-.8796,-.8892,0;2.2927,1.1697,0;2.7888,2.0379,0;2.9749,1.3558,0;-3.0554,-.1304,0;-2.8471,-1.1085,0;-1.5103,1.0156,0;

Duplicates CHEMBL5196620_s0_t0;CHEMBL5196620_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196620_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196620_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196620_s0_t0.sdf

Formula	C₂₃H₂₄F₃N₅
MW	427.48
InChIKey	XRGFZIHAFVEAEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	5.3194
PSA	49.74
MR	111.855
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.50756
PM7_Total_Energy_ev	-5472.90124
PM7_Electronic_Energy_ev	-48365.89123
PM7_Dipole_Debye	6.59247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	379.39
PM7_COSMO_Volue_cubic_ang	522.93
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.9489475054354046
OPENEYE_Name	~{N}-[(~{R})-cyclopropyl-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]methyl]-~{N}-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILES	c1ccc(c(c1)C)[n+]2c([n-]nn2)C(C3CC3)N(C4CC4)Cc5cccc(c5)C(F)(F)F
Canonical_SMILES	Cc1ccccc1n1nn[nH]c1[C@H](N(C1CC1)Cc1cccc(c1)C(F)(F)F)C1CC1
InChI	1/C23H24F3N5/c1-15-5-2-3-8-20(15)31-22(27-28-29-31)21(17-9-10-17)30(19-11-12-19)14-16-6-4-7-18(13-16)23(24,25)26/h2-8,13,17,19,21H,9-12,14H2,1H3
InChI_3D	1S/C23H25F3N5/c1-15-5-2-3-8-20(15)31-22(27-28-29-31)21(17-9-10-17)30(19-11-12-19)14-16-6-4-7-18(13-16)23(24,25)26/h2-8,13,17,19,21H,9-12,14H2,1H3,(H,27,28,29)/t21-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,14,15,16,17,8,21,11,9,18,10,19,12,22,13,23,29,30,31,24,25,26,28,27/E:(9,10)(11,12)(24,25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;d7s11;;;s14;;s16;s14s15;s16s17;s11;s9;s13s18;s10;s13;s24;d25;s12d13s26;s19s21s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;/rC:.8027,3.6013,0;-.064,3.1025,0;-5.95,-2.1474,0;1.671,3.1051,0;-4.9728,-1.9348,0;-6.624,-1.4017,0;-.0625,2.0973,0;-5.3369,-.2383,0;-4.6628,-.9841,0;-6.3209,-.4434,0;1.6725,2.0999,0;.8058,1.5909,0;;-3.1909,2.0724,0;-4.118,1.6977,0;-1.9196,-1.9442,0;-.9294,-2.0833,0;-3.3292,1.0801,0;-1.3037,-1.154,0;2.5408,1.6038,0;-2.9512,-.6195,0;-1.6646,.5401,0;-6.9914,.2985,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.9732,-.4111,0;-7.7333,-.372,0;-6.2495,.969,0;-7.6619,1.0404,0;.8019,4.1013,0;-.4971,3.3524,0;-6.1029,-2.6235,0;2.1032,3.3564,0;-4.6376,-2.3058,0;-7.1126,-1.508,0;-.4959,1.8479,0;-5.1818,.237,0;-3.2951,2.5614,0;-2.6912,2.0902,0;-4.4898,1.3634,0;-4.3829,2.1218,0;-2.0739,-2.4198,0;-2.3613,-1.7098,0;-.4402,-1.9797,0;-.9121,-2.583,0;-3.564,.6387,0;-.8796,-.8892,0;2.2927,1.1697,0;2.7888,2.0379,0;2.9749,1.3558,0;-3.0554,-.1304,0;-2.8471,-1.1085,0;-1.5103,1.0156,0;
Duplicates	CHEMBL5196620_s0_t0;CHEMBL5196620_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196620_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196620_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196620_s0_t0.sdf