CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188653 (2530641)

Formula C₂₄H₂₂FN₅O

MW 415.47

InChIKey OLFSWMLKZQGNET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.584

PSA 54.26

MR 124.404

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.33665

PM7_Total_Energy_ev -4935.14097

PM7_Electronic_Energy_ev -41939.90073

PM7_Dipole_Debye 3.998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 415.15

PM7_COSMO_Volue_cubic_ang 487.22

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.6623383926349837

OPENEYE_Name [1-[(3-fluorophenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1ccc2c(c1)cc(n2Cc3cccc(c3)F)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES Fc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C24H22FN5O/c25-20-7-3-5-18(15-20)17-30-21-8-2-1-6-19(21)16-22(30)23(31)28-11-13-29(14-12-28)24-26-9-4-10-27-24/h1-10,15-16H,11-14,17H2

InChI_3D 1S/C24H22FN5O/c25-20-7-3-5-18(15-20)17-30-21-8-2-1-6-19(21)16-22(30)23(31)28-11-13-29(14-12-28)24-26-9-4-10-27-24/h1-10,15-16H,11-14,17H2

AuxInfo 1/0/N:1,2,3,8,5,4,7,6,11,12,22,23,20,21,10,9,24,14,13,16,15,17,19,18,31,25,26,29,28,27,30/E:(9,10)(11,12)(13,14)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d8;s8;d4s9;s5d10;d6s13;d7s10;d9;;s17;;;s20;s21;s14;s11d18;d12s18;s15s17s24;s18s20s21;s19s22s23;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;4.6028,4.3781,0;.868,-.4978,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;7.286,-4.7111,0;2.6938,-.3125,0;2.6403,3.967,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.791,-2.1045,0;4.7858,-.3636,0;4.7857,1.3684,0;2.2786,5.6684,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0922,4.4806,0;.8677,-.9978,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;7.5342,-5.1452,0;2.8483,-.788,0;2.1514,3.8623,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5188653

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188653.sdf

Formula	C₂₄H₂₂FN₅O
MW	415.47
InChIKey	OLFSWMLKZQGNET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.584
PSA	54.26
MR	124.404
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.33665
PM7_Total_Energy_ev	-4935.14097
PM7_Electronic_Energy_ev	-41939.90073
PM7_Dipole_Debye	3.998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	415.15
PM7_COSMO_Volue_cubic_ang	487.22
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.6623383926349837
OPENEYE_Name	[1-[(3-fluorophenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1ccc2c(c1)cc(n2Cc3cccc(c3)F)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	Fc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C24H22FN5O/c25-20-7-3-5-18(15-20)17-30-21-8-2-1-6-19(21)16-22(30)23(31)28-11-13-29(14-12-28)24-26-9-4-10-27-24/h1-10,15-16H,11-14,17H2
InChI_3D	1S/C24H22FN5O/c25-20-7-3-5-18(15-20)17-30-21-8-2-1-6-19(21)16-22(30)23(31)28-11-13-29(14-12-28)24-26-9-4-10-27-24/h1-10,15-16H,11-14,17H2
AuxInfo	1/0/N:1,2,3,8,5,4,7,6,11,12,22,23,20,21,10,9,24,14,13,16,15,17,19,18,31,25,26,29,28,27,30/E:(9,10)(11,12)(13,14)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d8;s8;d4s9;s5d10;d6s13;d7s10;d9;;s17;;;s20;s21;s14;s11d18;d12s18;s15s17s24;s18s20s21;s19s22s23;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;4.6028,4.3781,0;.868,-.4978,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;7.286,-4.7111,0;2.6938,-.3125,0;2.6403,3.967,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.791,-2.1045,0;4.7858,-.3636,0;4.7857,1.3684,0;2.2786,5.6684,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0922,4.4806,0;.8677,-.9978,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;7.5342,-5.1452,0;2.8483,-.788,0;2.1514,3.8623,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5188653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188653.sdf