CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191228 (2533524)

Formula C₂₄H₂₉F₂N₅O₂

MW 457.53

InChIKey IBRBLXZHXVFSPN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.0103

PSA 79.6

MR 122.806

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.23086

PM7_Total_Energy_ev -5790.00768

PM7_Electronic_Energy_ev -52814.03112

PM7_Dipole_Debye 5.58823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 433.99

PM7_COSMO_Volue_cubic_ang 542.32

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.8713577992744863

OPENEYE_Name ~{N}-[5-[3-[(1~{S})-2,2-difluorocyclopropanecarbonyl]-3-azaspiro[5.5]undecan-9-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(CC5)C(=O)C6CC6(F)F

Canonical_SMILES O=C([C@@H]1CC1(F)F)N1CC[C@]2(CC1)CC[C@H](CC2)c1cccc2n1nc(n2)NC(=O)C1CC1

InChI 1/C24H29F2N5O2/c25-24(26)14-17(24)21(33)30-12-10-23(11-13-30)8-6-15(7-9-23)18-2-1-3-19-27-22(29-31(18)19)28-20(32)16-4-5-16/h1-3,15-17H,4-14H2,(H,28,29,32)/f/h28H

InChI_3D 1S/C24H29F2N5O2/c25-24(26)14-17(24)21(33)30-12-10-23(11-13-30)8-6-15(7-9-23)18-2-1-3-19-27-22(29-31(18)19)28-20(32)16-4-5-16/h1-3,15-17H,4-14H2,(H,28,29,32)/t17-/m0/s1

AuxInfo 1/1/N:4,5,3,11,12,9,10,13,14,15,16,18,19,17,20,22,21,6,1,8,7,2,23,24,32,33,25,29,26,28,27,31,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;;;s15;s16;s6s9s10;s7s17;s8s11s12;s13s14s15s16;s17s21;d1s2;d2;s1s6s26;s7s18s19;s2s8;d7;d8;s24;s24;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s29;/rC:1.9468,2.748,0;.5689,3.618,0;2.8922,2.4051,0;3.0565,1.4129,0;2.2829,.77,0;1.3452,1.1193,0;-5.0306,.0046,0;.2763,5.3251,0;-.5075,-.8672,0;-.4999,.8724,0;.2842,6.8591,0;-.6997,7.0378,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-6.6742,2.1612,0;-3.5227,-.864,0;-3.5227,.8816,0;;-5.9077,1.5189,0;-.3629,6.0942,0;-2.0075,.0084,0;-6.8486,1.1746,0;1.5738,3.6834,0;.3207,2.6419,0;1.1723,2.1043,0;-4.0306,.006,0;-.0702,4.3871,0;-5.5294,-.8621,0;1.2619,5.4941,0;-7.8486,1.1743,0;-6.6739,.19,0;3.2768,2.7247,0;3.525,1.2384,0;2.3668,.2771,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;.4575,7.3282,0;.7161,6.6072,0;-1.1926,6.9539,0;-.697,7.5378,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-6.4243,2.5943,0;-7.144,2.3322,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;-5.525,1.8407,0;-.7972,5.8466,0;-.563,4.3026,0;

Duplicates CHEMBL5191228

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191228.sdf

Formula	C₂₄H₂₉F₂N₅O₂
MW	457.53
InChIKey	IBRBLXZHXVFSPN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.0103
PSA	79.6
MR	122.806
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.23086
PM7_Total_Energy_ev	-5790.00768
PM7_Electronic_Energy_ev	-52814.03112
PM7_Dipole_Debye	5.58823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	433.99
PM7_COSMO_Volue_cubic_ang	542.32
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.8713577992744863
OPENEYE_Name	~{N}-[5-[3-[(1~{S})-2,2-difluorocyclopropanecarbonyl]-3-azaspiro[5.5]undecan-9-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(CC5)C(=O)C6CC6(F)F
Canonical_SMILES	O=C([C@@H]1CC1(F)F)N1CC[C@]2(CC1)CC[C@H](CC2)c1cccc2n1nc(n2)NC(=O)C1CC1
InChI	1/C24H29F2N5O2/c25-24(26)14-17(24)21(33)30-12-10-23(11-13-30)8-6-15(7-9-23)18-2-1-3-19-27-22(29-31(18)19)28-20(32)16-4-5-16/h1-3,15-17H,4-14H2,(H,28,29,32)/f/h28H
InChI_3D	1S/C24H29F2N5O2/c25-24(26)14-17(24)21(33)30-12-10-23(11-13-30)8-6-15(7-9-23)18-2-1-3-19-27-22(29-31(18)19)28-20(32)16-4-5-16/h1-3,15-17H,4-14H2,(H,28,29,32)/t17-/m0/s1
AuxInfo	1/1/N:4,5,3,11,12,9,10,13,14,15,16,18,19,17,20,22,21,6,1,8,7,2,23,24,32,33,25,29,26,28,27,31,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;;;s15;s16;s6s9s10;s7s17;s8s11s12;s13s14s15s16;s17s21;d1s2;d2;s1s6s26;s7s18s19;s2s8;d7;d8;s24;s24;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s29;/rC:1.9468,2.748,0;.5689,3.618,0;2.8922,2.4051,0;3.0565,1.4129,0;2.2829,.77,0;1.3452,1.1193,0;-5.0306,.0046,0;.2763,5.3251,0;-.5075,-.8672,0;-.4999,.8724,0;.2842,6.8591,0;-.6997,7.0378,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-6.6742,2.1612,0;-3.5227,-.864,0;-3.5227,.8816,0;;-5.9077,1.5189,0;-.3629,6.0942,0;-2.0075,.0084,0;-6.8486,1.1746,0;1.5738,3.6834,0;.3207,2.6419,0;1.1723,2.1043,0;-4.0306,.006,0;-.0702,4.3871,0;-5.5294,-.8621,0;1.2619,5.4941,0;-7.8486,1.1743,0;-6.6739,.19,0;3.2768,2.7247,0;3.525,1.2384,0;2.3668,.2771,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;.4575,7.3282,0;.7161,6.6072,0;-1.1926,6.9539,0;-.697,7.5378,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-6.4243,2.5943,0;-7.144,2.3322,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;-5.525,1.8407,0;-.7972,5.8466,0;-.563,4.3026,0;
Duplicates	CHEMBL5191228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191228.sdf