CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185678_s0_t0 (2527474)

Formula C₂₄H₂₂F₃N₇

MW 465.48

InChIKey ZCIZIZVIOSEGCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.61

logP 4.7477

PSA 75.52

MR 119.625

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.34795

PM7_Total_Energy_ev -5940.95532

PM7_Electronic_Energy_ev -51246.52422

PM7_Dipole_Debye 6.36578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 430.31

PM7_COSMO_Volue_cubic_ang 546.7

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -5.4095

PM7_Electronigativity_ev 5.4095

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 3.4325736363636365

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

SMILES c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cncnc3)N(C4CC4)Cc5cccc(c5)C(F)(F)F

Canonical_SMILES Cc1ccccc1n1nn[nH]c1[C@H](N(C1CC1)Cc1cccc(c1)C(F)(F)F)c1cncnc1

InChI 1/C24H22F3N7/c1-16-5-2-3-8-21(16)34-23(30-31-32-34)22(18-12-28-15-29-13-18)33(20-9-10-20)14-17-6-4-7-19(11-17)24(25,26)27/h2-8,11-13,15,20,22H,9-10,14H2,1H3

InChI_3D 1S/C24H23F3N7/c1-16-5-2-3-8-21(16)34-23(30-31-32-34)22(18-12-28-15-29-13-18)33(20-9-10-20)14-17-6-4-7-19(11-17)24(25,26)27/h2-8,11-13,15,20,22H,9-10,14H2,1H3,(H,30,31,32)/t22-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,18,19,8,9,10,22,11,14,12,15,13,20,16,23,17,24,32,33,34,26,27,25,28,29,31,30/E:(9,10)(12,13)(25,26,27)(28,29)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNN+NFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;;;s5d8;d6s8;d4;d9s10;d7s14;;;s18;s18s19;s14;s12;s15s17;s13;s17;s9d11;d10s11;s25;d28;s16d17s29;s20s22s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;/rC:-4.5687,1.5987,0;-3.6166,1.2927,0;-3.8875,-4.9933,0;-5.3136,.9315,0;-3.3849,-4.1287,0;-3.3849,-5.8639,0;-3.4073,.3096,0;-1.8823,-4.9965,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3848,-4.1259,0;-2.3798,-5.8699,0;-5.1043,-.0517,0;;-4.1501,-.3676,0;-3.0287,-1.7542,0;.1629,-2.7273,0;.9283,-2.0838,0;-.0131,-1.741,0;-5.8492,-.7188,0;-1.5119,-2.6091,0;-1.5143,-.8771,0;-1.8798,-6.7359,0;-3.1287,-2.7492,0;.8674,1.5126,0;1.7348,0,0;-4.108,-2.9592,0;-4.6125,-2.0938,0;-3.9419,-1.3457,0;-1.0131,-1.7424,0;-2.7459,-7.2359,0;-1.0138,-6.236,0;-1.3799,-7.602,0;-4.6728,2.0878,0;-3.2456,1.6279,0;-4.3875,-4.9925,0;-5.7889,1.0866,0;-3.6348,-3.6957,0;-3.6362,-6.2961,0;-2.9313,.1566,0;-1.3823,-4.995,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;.4135,-3.16,0;-.3066,-2.8992,0;1.1782,-1.6507,0;1.3115,-2.4049,0;.0734,-1.2486,0;-6.1828,-.3463,0;-5.5157,-1.0913,0;-6.2217,-1.0524,0;-1.9453,-2.3597,0;-1.0786,-2.8585,0;-1.7649,-.4444,0;

Duplicates CHEMBL5185678_s0_t0;CHEMBL5185678_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185678_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185678_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185678_s0_t0.sdf

Formula	C₂₄H₂₂F₃N₇
MW	465.48
InChIKey	ZCIZIZVIOSEGCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.61
logP	4.7477
PSA	75.52
MR	119.625
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.34795
PM7_Total_Energy_ev	-5940.95532
PM7_Electronic_Energy_ev	-51246.52422
PM7_Dipole_Debye	6.36578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	430.31
PM7_COSMO_Volue_cubic_ang	546.7
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-5.4095
PM7_Electronigativity_ev	5.4095
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	3.4325736363636365
OPENEYE_Name	~{N}-[(~{R})-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-pyrimidin-5-yl-methyl]-~{N}-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILES	c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cncnc3)N(C4CC4)Cc5cccc(c5)C(F)(F)F
Canonical_SMILES	Cc1ccccc1n1nn[nH]c1[C@H](N(C1CC1)Cc1cccc(c1)C(F)(F)F)c1cncnc1
InChI	1/C24H22F3N7/c1-16-5-2-3-8-21(16)34-23(30-31-32-34)22(18-12-28-15-29-13-18)33(20-9-10-20)14-17-6-4-7-19(11-17)24(25,26)27/h2-8,11-13,15,20,22H,9-10,14H2,1H3
InChI_3D	1S/C24H23F3N7/c1-16-5-2-3-8-21(16)34-23(30-31-32-34)22(18-12-28-15-29-13-18)33(20-9-10-20)14-17-6-4-7-19(11-17)24(25,26)27/h2-8,11-13,15,20,22H,9-10,14H2,1H3,(H,30,31,32)/t22-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,18,19,8,9,10,22,11,14,12,15,13,20,16,23,17,24,32,33,34,26,27,25,28,29,31,30/E:(9,10)(12,13)(25,26,27)(28,29)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCN-NNNNN+NFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;;;s5d8;d6s8;d4;d9s10;d7s14;;;s18;s18s19;s14;s12;s15s17;s13;s17;s9d11;d10s11;s25;d28;s16d17s29;s20s22s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;/rC:-4.5687,1.5987,0;-3.6166,1.2927,0;-3.8875,-4.9933,0;-5.3136,.9315,0;-3.3849,-4.1287,0;-3.3849,-5.8639,0;-3.4073,.3096,0;-1.8823,-4.9965,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3848,-4.1259,0;-2.3798,-5.8699,0;-5.1043,-.0517,0;;-4.1501,-.3676,0;-3.0287,-1.7542,0;.1629,-2.7273,0;.9283,-2.0838,0;-.0131,-1.741,0;-5.8492,-.7188,0;-1.5119,-2.6091,0;-1.5143,-.8771,0;-1.8798,-6.7359,0;-3.1287,-2.7492,0;.8674,1.5126,0;1.7348,0,0;-4.108,-2.9592,0;-4.6125,-2.0938,0;-3.9419,-1.3457,0;-1.0131,-1.7424,0;-2.7459,-7.2359,0;-1.0138,-6.236,0;-1.3799,-7.602,0;-4.6728,2.0878,0;-3.2456,1.6279,0;-4.3875,-4.9925,0;-5.7889,1.0866,0;-3.6348,-3.6957,0;-3.6362,-6.2961,0;-2.9313,.1566,0;-1.3823,-4.995,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;.4135,-3.16,0;-.3066,-2.8992,0;1.1782,-1.6507,0;1.3115,-2.4049,0;.0734,-1.2486,0;-6.1828,-.3463,0;-5.5157,-1.0913,0;-6.2217,-1.0524,0;-1.9453,-2.3597,0;-1.0786,-2.8585,0;-1.7649,-.4444,0;
Duplicates	CHEMBL5185678_s0_t0;CHEMBL5185678_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185678_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185678_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185678_s0_t0.sdf