CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196003_p0 (2538759)

Formula C₂₉H₂₉ClF₃N₉O₂

MW 628.06

InChIKey HRBMPPGWRBAPAC-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.22

logP 4.4848

PSA 133.98

MR 159.369

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.39573

PM7_Total_Energy_ev -7879.7443

PM7_Electronic_Energy_ev -74196.68236

PM7_Dipole_Debye 7.23056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -1.765

PM7_COSMO_Area_square_ang 592.39

PM7_COSMO_Volue_cubic_ang 693.88

PM7_Electron_Affinity_ev 1.765

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 6.867

PM7_Global_Hardness_ev 3.4335

PM7_Global_Softness_ev 0.291247997670016

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.858375

PM7_Electrophilicity_ev 3.9354015217707876

OPENEYE_Name 6-[3-chloro-6-(difluoromethyl)-2-fluoro-phenyl]-~{N}-[1-[[2-[(1~{R},2~{S},5~{S})-2-[[[(1~{R})-2-hydroxy-1-methyl-ethyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide

SMILES c1cc(c(c(c1C(F)F)c2cncc(n2)C(=O)Nc3cnn(c3)Cc4cnc(nc4)N5CC6CC6C5CNC(C)CO)F)Cl

Canonical_SMILES OC[C@H](NC[C@@H]1[C@@H]2C[C@@H]2CN1c1ncc(cn1)Cn1ncc(c1)NC(=O)c1cncc(n1)c1c(ccc(c1F)Cl)C(F)F)C

InChI 1/C29H29ClF3N9O2/c1-15(14-43)35-10-24-20-4-17(20)12-42(24)29-36-5-16(6-37-29)11-41-13-18(7-38-41)39-28(44)23-9-34-8-22(40-23)25-19(27(32)33)2-3-21(30)26(25)31/h2-3,5-9,13,15,17,20,24,27,35,43H,4,10-12,14H2,1H3,(H,39,44)/f/h39H

InChI_3D 1S/C29H29ClF3N9O2/c1-15(14-43)35-10-24-20-4-17(20)12-42(24)29-36-5-16(6-37-29)11-41-13-18(7-38-41)39-28(44)23-9-34-8-22(40-23)25-19(27(32)33)2-3-21(30)26(25)31/h2-3,5-9,13,15,17,20,24,27,35,43H,4,10-12,14H2,1H3,(H,39,44)/t15-,17-,20-,24-/m1/s1

AuxInfo 1/1/N:24,1,2,19,3,4,5,6,7,26,25,20,8,27,29,11,21,12,10,22,14,15,16,23,9,13,28,18,17,44,41,42,43,30,38,31,32,33,37,34,35,36,40,39/E:(5,6)(32,33)(36,37)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1d9;d3s4;s5d8;s9;s2d13;d6s9;s7;;s16;;;s19s20;s19s21;s22;;s11;s23;;s10;s24s27;s6d7;s3d17;d4s17;d5;s15d16;s8s25s33;s17s20s23;s12s18;s26s29;d18;s27;s13;s28;s28;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s37;s38;s40;/rC:-11.7227,-1.1038,0;-12.5308,-1.7017,0;-2.5049,.8631,0;-2.5,-.872,0;-6.5482,.4744,0;-9.6608,-3.8948,0;-7.9369,-3.701,0;-5.591,-.8296,0;-10.6908,-2.4986,0;-10.8068,-1.5053,0;-3.0049,-.0088,0;-6.5452,-.5255,0;-11.4988,-3.0965,0;-12.4229,-2.7011,0;-9.7731,-2.896,0;-8.0492,-2.7022,0;-1,0,0;-7.2428,-2.1109,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;.5879,-.809,0;1.6227,-4.0329,0;-4.0049,-.0131,0;.9947,-1.7225,0;.0046,-2.8573,0;-10.0029,-.9105,0;.8137,-3.4451,0;-8.7433,-4.2924,0;-1.5,.8718,0;-1.5,-.8719,0;-5.5997,.7922,0;-8.9679,-2.2948,0;-5.0049,-.0174,0;;-7.3516,-1.1168,0;1.4014,-2.6361,0;-6.3275,-2.5136,0;-.8044,-2.2696,0;-11.3827,-4.0897,0;-10.5977,-.1066,0;-9.1991,-.3157,0;-13.2268,-3.2959,0;-11.7786,-.607,0;-12.9887,-1.501,0;-2.7574,1.2946,0;-2.7488,-1.3057,0;-6.9545,.7658,0;-10.0628,-4.1922,0;-7.4789,-3.9017,0;-5.4343,-1.3044,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.1344,-.2061,0;.1549,-1.059,0;1.3288,-4.4374,0;1.9166,-3.6283,0;2.0272,-4.3267,0;-4.0028,-.5131,0;-4.007,.4869,0;.5379,-1.9259,0;1.4514,-1.5191,0;.2985,-2.4528,0;-.2892,-3.2619,0;-9.7055,-1.3124,0;.5198,-3.8496,0;-7.8093,-.9154,0;1.8987,-2.6883,0;-.7521,-1.7723,0;

Duplicates CHEMBL5196003_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p0.sdf

Formula	C₂₉H₂₉ClF₃N₉O₂
MW	628.06
InChIKey	HRBMPPGWRBAPAC-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.22
logP	4.4848
PSA	133.98
MR	159.369
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.39573
PM7_Total_Energy_ev	-7879.7443
PM7_Electronic_Energy_ev	-74196.68236
PM7_Dipole_Debye	7.23056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-1.765
PM7_COSMO_Area_square_ang	592.39
PM7_COSMO_Volue_cubic_ang	693.88
PM7_Electron_Affinity_ev	1.765
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	6.867
PM7_Global_Hardness_ev	3.4335
PM7_Global_Softness_ev	0.291247997670016
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.858375
PM7_Electrophilicity_ev	3.9354015217707876
OPENEYE_Name	6-[3-chloro-6-(difluoromethyl)-2-fluoro-phenyl]-~{N}-[1-[[2-[(1~{R},2~{S},5~{S})-2-[[[(1~{R})-2-hydroxy-1-methyl-ethyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILES	c1cc(c(c(c1C(F)F)c2cncc(n2)C(=O)Nc3cnn(c3)Cc4cnc(nc4)N5CC6CC6C5CNC(C)CO)F)Cl
Canonical_SMILES	OC[C@H](NC[C@@H]1[C@@H]2C[C@@H]2CN1c1ncc(cn1)Cn1ncc(c1)NC(=O)c1cncc(n1)c1c(ccc(c1F)Cl)C(F)F)C
InChI	1/C29H29ClF3N9O2/c1-15(14-43)35-10-24-20-4-17(20)12-42(24)29-36-5-16(6-37-29)11-41-13-18(7-38-41)39-28(44)23-9-34-8-22(40-23)25-19(27(32)33)2-3-21(30)26(25)31/h2-3,5-9,13,15,17,20,24,27,35,43H,4,10-12,14H2,1H3,(H,39,44)/f/h39H
InChI_3D	1S/C29H29ClF3N9O2/c1-15(14-43)35-10-24-20-4-17(20)12-42(24)29-36-5-16(6-37-29)11-41-13-18(7-38-41)39-28(44)23-9-34-8-22(40-23)25-19(27(32)33)2-3-21(30)26(25)31/h2-3,5-9,13,15,17,20,24,27,35,43H,4,10-12,14H2,1H3,(H,39,44)/t15-,17-,20-,24-/m1/s1
AuxInfo	1/1/N:24,1,2,19,3,4,5,6,7,26,25,20,8,27,29,11,21,12,10,22,14,15,16,23,9,13,28,18,17,44,41,42,43,30,38,31,32,33,37,34,35,36,40,39/E:(5,6)(32,33)(36,37)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1d9;d3s4;s5d8;s9;s2d13;d6s9;s7;;s16;;;s19s20;s19s21;s22;;s11;s23;;s10;s24s27;s6d7;s3d17;d4s17;d5;s15d16;s8s25s33;s17s20s23;s12s18;s26s29;d18;s27;s13;s28;s28;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s37;s38;s40;/rC:-11.7227,-1.1038,0;-12.5308,-1.7017,0;-2.5049,.8631,0;-2.5,-.872,0;-6.5482,.4744,0;-9.6608,-3.8948,0;-7.9369,-3.701,0;-5.591,-.8296,0;-10.6908,-2.4986,0;-10.8068,-1.5053,0;-3.0049,-.0088,0;-6.5452,-.5255,0;-11.4988,-3.0965,0;-12.4229,-2.7011,0;-9.7731,-2.896,0;-8.0492,-2.7022,0;-1,0,0;-7.2428,-2.1109,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;.5879,-.809,0;1.6227,-4.0329,0;-4.0049,-.0131,0;.9947,-1.7225,0;.0046,-2.8573,0;-10.0029,-.9105,0;.8137,-3.4451,0;-8.7433,-4.2924,0;-1.5,.8718,0;-1.5,-.8719,0;-5.5997,.7922,0;-8.9679,-2.2948,0;-5.0049,-.0174,0;;-7.3516,-1.1168,0;1.4014,-2.6361,0;-6.3275,-2.5136,0;-.8044,-2.2696,0;-11.3827,-4.0897,0;-10.5977,-.1066,0;-9.1991,-.3157,0;-13.2268,-3.2959,0;-11.7786,-.607,0;-12.9887,-1.501,0;-2.7574,1.2946,0;-2.7488,-1.3057,0;-6.9545,.7658,0;-10.0628,-4.1922,0;-7.4789,-3.9017,0;-5.4343,-1.3044,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.1344,-.2061,0;.1549,-1.059,0;1.3288,-4.4374,0;1.9166,-3.6283,0;2.0272,-4.3267,0;-4.0028,-.5131,0;-4.007,.4869,0;.5379,-1.9259,0;1.4514,-1.5191,0;.2985,-2.4528,0;-.2892,-3.2619,0;-9.7055,-1.3124,0;.5198,-3.8496,0;-7.8093,-.9154,0;1.8987,-2.6883,0;-.7521,-1.7723,0;
Duplicates	CHEMBL5196003_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p0.sdf