CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196003_p7 (2538760)

Formula C₂₉H₃₀ClF₃N₉O₂

MW 629.07

InChIKey HRBMPPGWRBAPAC-GUFJJAHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.22

logP 3.0677

PSA 138.56

MR 160.626

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.58231

PM7_Total_Energy_ev -7887.0047

PM7_Electronic_Energy_ev -72834.48579

PM7_Dipole_Debye 34.23933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.318

PM7_LUMO_Energy_ev -3.646

PM7_COSMO_Area_square_ang 592.83

PM7_COSMO_Volue_cubic_ang 695.27

PM7_Electron_Affinity_ev 3.646

PM7_Ionization_Energy_ev 10.318

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -6.982

PM7_Electronigativity_ev 6.982

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 7.306403477218225

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

SMILES c1cc(c(c(c1C(F)F)c2cncc(n2)C(=O)Nc3cnn(c3)Cc4cnc(nc4)N5CC6CC6C5C[NH2+]C(C)CO)F)Cl

Canonical_SMILES OC[C@H]([NH2+]C[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)/p+1/fC29H30ClF3N9O2/h35,39H/q+1

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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;.8947,-3.9564,0;-4.0049,-.0131,0;.9947,-1.7225,0;2.7217,-3.1428,0;-10.0029,-.9105,0;1.8082,-3.5496,0;-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;3.6353,-2.7361,0;-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;1.0981,-4.4131,0;.6913,-3.4996,0;.4379,-4.1597,0;-4.0028,-.5131,0;-4.007,.4869,0;1.4514,-1.5191,0;.5379,-1.9259,0;2.5184,-2.6861,0;2.9251,-3.5996,0;-9.7055,-1.3124,0;2.0116,-4.0064,0;-7.8093,-.9154,0;1.8582,-2.4327,0;3.6875,-2.2388,0;.9447,-2.8394,0;

Duplicates CHEMBL5196003_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p7.sdf

Formula	C₂₉H₃₀ClF₃N₉O₂
MW	629.07
InChIKey	HRBMPPGWRBAPAC-GUFJJAHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.22
logP	3.0677
PSA	138.56
MR	160.626
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.58231
PM7_Total_Energy_ev	-7887.0047
PM7_Electronic_Energy_ev	-72834.48579
PM7_Dipole_Debye	34.23933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.318
PM7_LUMO_Energy_ev	-3.646
PM7_COSMO_Area_square_ang	592.83
PM7_COSMO_Volue_cubic_ang	695.27
PM7_Electron_Affinity_ev	3.646
PM7_Ionization_Energy_ev	10.318
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-6.982
PM7_Electronigativity_ev	6.982
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	7.306403477218225
OPENEYE_Name	[(1~{R},2~{S},5~{S})-3-[5-[[4-[[6-[3-chloro-6-(difluoromethyl)-2-fluoro-phenyl]pyrazine-2-carbonyl]amino]pyrazol-1-yl]methyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl-[(1~{R})-2-hydroxy-1-methyl-ethyl]ammonium
SMILES	c1cc(c(c(c1C(F)F)c2cncc(n2)C(=O)Nc3cnn(c3)Cc4cnc(nc4)N5CC6CC6C5C[NH2+]C(C)CO)F)Cl
Canonical_SMILES	OC[C@H]([NH2+]C[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)/p+1/fC29H30ClF3N9O2/h35,39H/q+1
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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;.8947,-3.9564,0;-4.0049,-.0131,0;.9947,-1.7225,0;2.7217,-3.1428,0;-10.0029,-.9105,0;1.8082,-3.5496,0;-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;3.6353,-2.7361,0;-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;1.0981,-4.4131,0;.6913,-3.4996,0;.4379,-4.1597,0;-4.0028,-.5131,0;-4.007,.4869,0;1.4514,-1.5191,0;.5379,-1.9259,0;2.5184,-2.6861,0;2.9251,-3.5996,0;-9.7055,-1.3124,0;2.0116,-4.0064,0;-7.8093,-.9154,0;1.8582,-2.4327,0;3.6875,-2.2388,0;.9447,-2.8394,0;
Duplicates	CHEMBL5196003_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196003_p7.sdf