CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187995 (2529934)

Formula C₂₆H₂₇F₂N₇O₂

MW 507.54

InChIKey PHCUAEWHJYFSGN-SFAPNOKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.13

logP 4.6781

PSA 118.17

MR 138.908

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.47263

PM7_Total_Energy_ev -6381.263

PM7_Electronic_Energy_ev -63245.46015

PM7_Dipole_Debye 4.32802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 426.92

PM7_COSMO_Volue_cubic_ang 581.49

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.793858340888486

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[5-(difluoromethyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1cc(cc(c1)Nc2nc3ccn(c3c(n2)NC4C5C=CC(C5)C4C(=O)N)C(F)F)C(=O)N6CCCC6

Canonical_SMILES NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1n(cc3)C(F)F)C2

InChI 1/C26H27F2N7O2/c27-25(28)35-11-8-18-21(35)23(32-20-15-7-6-14(12-15)19(20)22(29)36)33-26(31-18)30-17-5-3-4-16(13-17)24(37)34-9-1-2-10-34/h3-8,11,13-15,19-20,25H,1-2,9-10,12H2,(H2,29,36)(H2,30,31,32,33)/f/h30,32H,29H2

InChI_3D 1S/C26H27F2N7O2/c27-25(28)35-11-8-18-21(35)23(32-20-15-7-6-14(12-15)19(20)22(29)36)33-26(31-18)30-17-5-3-4-16(13-17)24(37)34-9-1-2-10-34/h3-8,11,13-15,19-20,25H,1-2,9-10,12H2,(H2,29,36)(H2,30,31,32,33)/t14-,15+,19+,20-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,13,14,4,20,21,6,19,5,22,23,7,10,8,24,25,9,16,11,15,26,12,36,37,31,32,27,33,28,30,29,35,34/E:(1,2)(9,10)(27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d8;d3s5;s9;;;d13;s7;;;s17;;s17;s18;s13s19;s14s19;s16s22;s23s24;;s8d12;d11s12;s6s9s26;s15s20s21;s16;s10s12;s11s25;d15;d16;s26;s26;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;s31;s32;s33;/rC:-5.3044,1.8167,0;-6.1683,1.3129,0;-4.4332,1.3153,0;;-5.2986,-.1885,0;.592,.8148,0;-6.1698,.3129,0;-.9578,.3113,0;-.9578,1.3184,0;-4.4258,.3102,0;-1.8258,1.8263,0;-2.6938,.3126,0;-4.0293,5.612,0;-4.6852,4.8335,0;-7.6854,-.562,0;-1.1741,5.3621,0;-8.1887,-3.1038,0;-7.1872,-3.1054,0;-4.0086,4.9423,0;-8.4937,-2.1516,0;-6.8739,-2.1541,0;-3.0441,5.4408,0;-4.3446,3.8741,0;-2.6855,4.4798,0;-3.3413,3.7013,0;.309,2.5804,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-7.6855,-1.562,0;-.3057,4.8662,0;-3.5591,-.1886,0;-1.8258,2.8263,0;-8.5514,-.062,0;-1.1789,6.3621,0;1.2601,2.2714,0;.6181,3.5315,0;-5.3058,2.3167,0;-6.6017,1.5623,0;-4.0013,1.5672,0;.1545,-.4755,0;-5.2994,-.6885,0;1.092,.8148,0;-4.2004,6.0818,0;-5.1772,4.9227,0;-8.1376,-3.6012,0;-8.6781,-3.2062,0;-6.6984,-3.2109,0;-7.2406,-3.6025,0;-4.5081,4.9644,0;-4.116,5.4307,0;-8.9509,-2.3539,0;-8.7436,-1.7185,0;-6.6227,-1.7218,0;-6.4178,-2.359,0;-2.7248,5.8255,0;-4.6667,3.4917,0;-2.3635,4.0973,0;-3.5114,3.2311,0;-.1665,2.735,0;.1261,5.1183,0;-.3033,4.3663,0;-3.5584,-.6886,0;-1.3928,3.0763,0;

Duplicates CHEMBL5187995

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187995.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187995.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187995.sdf

Formula	C₂₆H₂₇F₂N₇O₂
MW	507.54
InChIKey	PHCUAEWHJYFSGN-SFAPNOKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.13
logP	4.6781
PSA	118.17
MR	138.908
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.47263
PM7_Total_Energy_ev	-6381.263
PM7_Electronic_Energy_ev	-63245.46015
PM7_Dipole_Debye	4.32802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	426.92
PM7_COSMO_Volue_cubic_ang	581.49
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.793858340888486
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[5-(difluoromethyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cc(cc(c1)Nc2nc3ccn(c3c(n2)NC4C5C=CC(C5)C4C(=O)N)C(F)F)C(=O)N6CCCC6
Canonical_SMILES	NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3cccc(c3)C(=O)N3CCCC3)nc3c1n(cc3)C(F)F)C2
InChI	1/C26H27F2N7O2/c27-25(28)35-11-8-18-21(35)23(32-20-15-7-6-14(12-15)19(20)22(29)36)33-26(31-18)30-17-5-3-4-16(13-17)24(37)34-9-1-2-10-34/h3-8,11,13-15,19-20,25H,1-2,9-10,12H2,(H2,29,36)(H2,30,31,32,33)/f/h30,32H,29H2
InChI_3D	1S/C26H27F2N7O2/c27-25(28)35-11-8-18-21(35)23(32-20-15-7-6-14(12-15)19(20)22(29)36)33-26(31-18)30-17-5-3-4-16(13-17)24(37)34-9-1-2-10-34/h3-8,11,13-15,19-20,25H,1-2,9-10,12H2,(H2,29,36)(H2,30,31,32,33)/t14-,15+,19+,20-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,13,14,4,20,21,6,19,5,22,23,7,10,8,24,25,9,16,11,15,26,12,36,37,31,32,27,33,28,30,29,35,34/E:(1,2)(9,10)(27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;s4;d8;d3s5;s9;;;d13;s7;;;s17;;s17;s18;s13s19;s14s19;s16s22;s23s24;;s8d12;d11s12;s6s9s26;s15s20s21;s16;s10s12;s11s25;d15;d16;s26;s26;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;s31;s32;s33;/rC:-5.3044,1.8167,0;-6.1683,1.3129,0;-4.4332,1.3153,0;;-5.2986,-.1885,0;.592,.8148,0;-6.1698,.3129,0;-.9578,.3113,0;-.9578,1.3184,0;-4.4258,.3102,0;-1.8258,1.8263,0;-2.6938,.3126,0;-4.0293,5.612,0;-4.6852,4.8335,0;-7.6854,-.562,0;-1.1741,5.3621,0;-8.1887,-3.1038,0;-7.1872,-3.1054,0;-4.0086,4.9423,0;-8.4937,-2.1516,0;-6.8739,-2.1541,0;-3.0441,5.4408,0;-4.3446,3.8741,0;-2.6855,4.4798,0;-3.3413,3.7013,0;.309,2.5804,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-7.6855,-1.562,0;-.3057,4.8662,0;-3.5591,-.1886,0;-1.8258,2.8263,0;-8.5514,-.062,0;-1.1789,6.3621,0;1.2601,2.2714,0;.6181,3.5315,0;-5.3058,2.3167,0;-6.6017,1.5623,0;-4.0013,1.5672,0;.1545,-.4755,0;-5.2994,-.6885,0;1.092,.8148,0;-4.2004,6.0818,0;-5.1772,4.9227,0;-8.1376,-3.6012,0;-8.6781,-3.2062,0;-6.6984,-3.2109,0;-7.2406,-3.6025,0;-4.5081,4.9644,0;-4.116,5.4307,0;-8.9509,-2.3539,0;-8.7436,-1.7185,0;-6.6227,-1.7218,0;-6.4178,-2.359,0;-2.7248,5.8255,0;-4.6667,3.4917,0;-2.3635,4.0973,0;-3.5114,3.2311,0;-.1665,2.735,0;.1261,5.1183,0;-.3033,4.3663,0;-3.5584,-.6886,0;-1.3928,3.0763,0;
Duplicates	CHEMBL5187995
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187995.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187995.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187995.sdf