CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196935 (2539784)

Formula C₂₈H₃₁F₃N₆O₄

MW 572.59

InChIKey SULSIRXENHFWFG-WOPMAMTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 4.9648

PSA 135.08

MR 147.406

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.7538

PM7_Total_Energy_ev -7552.3078

PM7_Electronic_Energy_ev -73694.64362

PM7_Dipole_Debye 6.91391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 514.07

PM7_COSMO_Volue_cubic_ang 643.8

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 3.820865004179437

OPENEYE_Name 2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)isoindolin-5-yl]-~{N}-(4-hydroxy-4-methyl-cyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILES c1c(cc(c2c1CN(C2=O)C(C3CC3)C)OC(F)(F)F)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CCC(CC6)(C)O

Canonical_SMILES C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)N[C@@H]1CC[C@](CC1)(C)O)c(n2)N)OC(F)(F)F)C1CC1

InChI 1/C28H31F3N6O4/c1-14(15-3-4-15)36-13-17-11-16(12-20(21(17)26(36)39)41-28(29,30)31)19-7-10-37-24(34-19)22(23(32)35-37)25(38)33-18-5-8-27(2,40)9-6-18/h7,10-12,14-15,18,40H,3-6,8-9,13H2,1-2H3,(H2,32,35)(H,33,38)/f/h33H,32H2

InChI_3D 1S/C28H31F3N6O4/c1-14(15-3-4-15)36-13-17-11-16(12-20(21(17)26(36)39)41-28(29,30)31)19-7-10-37-24(34-19)22(23(32)35-37)25(38)33-18-5-8-27(2,40)9-6-18/h7,10-12,14-15,18,40H,3-6,8-9,13H2,1-2H3,(H2,32,35)(H,33,38)/t14-,18-,27+/m0/s1

AuxInfo 1/1/N:26,25,16,17,18,19,10,20,21,11,1,2,15,27,22,3,6,23,12,7,4,5,8,9,14,13,24,28,39,40,41,33,34,30,29,32,31,36,35,37,38/E:(3,4)(5,6)(8,9)(29,30,31)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s18;s19;s16s17;s18s19;s20s21;s24;;s22s26;;d8;s9d12;s9s11s29;s13s15s27;s8;s14s23;d13;d14;s24;s7s28;s28;s28;s28;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s33;s33;s34;s37;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;1.2378,6.7599,0;1.4835,5.0424,0;2.2329,6.9022,0;2.4785,5.1847,0;4.2857,2.2523,0;.8682,5.8307,0;2.8583,6.1153,0;4.0236,7.421,0;4.2859,-.4977,0;4.2858,.5023,0;.0007,-2.7474,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-.3009,4.5285,0;3.0028,-1.2637,0;-1.5898,5.6856,0;4.3428,5.1887,0;.867,-2.2479,0;-.4988,-1.8811,0;.5002,-3.6137,0;-.8656,-3.2469,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;.7483,6.8617,0;1.2536,7.2596,0;1.6387,4.5671,0;1.0421,4.8074,0;2.0763,7.3771,0;2.6729,7.1397,0;2.9675,5.08,0;2.4613,4.685,0;3.7934,2.3394,0;.4432,6.0942,0;3.6505,7.7539,0;4.3966,7.088,0;4.3565,7.794,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-.1457,4.0532,0;4.7842,5.4236,0;

Duplicates CHEMBL5196935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196935.sdf

Formula	C₂₈H₃₁F₃N₆O₄
MW	572.59
InChIKey	SULSIRXENHFWFG-WOPMAMTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	4.9648
PSA	135.08
MR	147.406
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.7538
PM7_Total_Energy_ev	-7552.3078
PM7_Electronic_Energy_ev	-73694.64362
PM7_Dipole_Debye	6.91391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	514.07
PM7_COSMO_Volue_cubic_ang	643.8
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	3.820865004179437
OPENEYE_Name	2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)isoindolin-5-yl]-~{N}-(4-hydroxy-4-methyl-cyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C)OC(F)(F)F)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CCC(CC6)(C)O
Canonical_SMILES	C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)N[C@@H]1CC[C@](CC1)(C)O)c(n2)N)OC(F)(F)F)C1CC1
InChI	1/C28H31F3N6O4/c1-14(15-3-4-15)36-13-17-11-16(12-20(21(17)26(36)39)41-28(29,30)31)19-7-10-37-24(34-19)22(23(32)35-37)25(38)33-18-5-8-27(2,40)9-6-18/h7,10-12,14-15,18,40H,3-6,8-9,13H2,1-2H3,(H2,32,35)(H,33,38)/f/h33H,32H2
InChI_3D	1S/C28H31F3N6O4/c1-14(15-3-4-15)36-13-17-11-16(12-20(21(17)26(36)39)41-28(29,30)31)19-7-10-37-24(34-19)22(23(32)35-37)25(38)33-18-5-8-27(2,40)9-6-18/h7,10-12,14-15,18,40H,3-6,8-9,13H2,1-2H3,(H2,32,35)(H,33,38)/t14-,18-,27+/m0/s1
AuxInfo	1/1/N:26,25,16,17,18,19,10,20,21,11,1,2,15,27,22,3,6,23,12,7,4,5,8,9,14,13,24,28,39,40,41,33,34,30,29,32,31,36,35,37,38/E:(3,4)(5,6)(8,9)(29,30,31)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s18;s19;s16s17;s18s19;s20s21;s24;;s22s26;;d8;s9d12;s9s11s29;s13s15s27;s8;s14s23;d13;d14;s24;s7s28;s28;s28;s28;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s33;s33;s34;s37;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;1.2378,6.7599,0;1.4835,5.0424,0;2.2329,6.9022,0;2.4785,5.1847,0;4.2857,2.2523,0;.8682,5.8307,0;2.8583,6.1153,0;4.0236,7.421,0;4.2859,-.4977,0;4.2858,.5023,0;.0007,-2.7474,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-.3009,4.5285,0;3.0028,-1.2637,0;-1.5898,5.6856,0;4.3428,5.1887,0;.867,-2.2479,0;-.4988,-1.8811,0;.5002,-3.6137,0;-.8656,-3.2469,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;.7483,6.8617,0;1.2536,7.2596,0;1.6387,4.5671,0;1.0421,4.8074,0;2.0763,7.3771,0;2.6729,7.1397,0;2.9675,5.08,0;2.4613,4.685,0;3.7934,2.3394,0;.4432,6.0942,0;3.6505,7.7539,0;4.3966,7.088,0;4.3565,7.794,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-.1457,4.0532,0;4.7842,5.4236,0;
Duplicates	CHEMBL5196935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196935.sdf