CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185744_p7 (2527544)

Formula C₂₂H₂₈FN₄O

MW 383.49

InChIKey YMQILTXHLHBFSK-VNPCFTJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.645

PSA 51.48

MR 111.536

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.44856

PM7_Total_Energy_ev -4578.7671

PM7_Electronic_Energy_ev -41296.43763

PM7_Dipole_Debye 6.31783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.542

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 376.95

PM7_COSMO_Volue_cubic_ang 474.63

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 11.542

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -7.663

PM7_Electronigativity_ev 7.663

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 7.569163315287446

OPENEYE_Name (1'~{R},8~{S})-~{N}-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidin-1-ium]-2-amine

SMILES c1ccc(c(c1)C[NH+]2CCC3(C2)c4c(c(nc(n4)NCC5CC5)C)COC3)F

Canonical_SMILES Cc1nc(NCC2CC2)nc2c1COC[C@@]12CC[N@H+](C1)Cc1ccccc1F

InChI 1/C22H27FN4O/c1-15-18-12-28-14-22(20(18)26-21(25-15)24-10-16-6-7-16)8-9-27(13-22)11-17-4-2-3-5-19(17)23/h2-5,16H,6-14H2,1H3,(H,24,25,26)/p+1/fC22H28FN4O/h24,27H/q+1

InChI_3D 1S/C22H27FN4O/c1-15-18-12-28-14-22(20(18)26-21(25-15)24-10-16-6-7-16)8-9-27(13-22)11-17-4-2-3-5-19(17)23/h2-5,16H,6-14H2,1H3,(H,24,25,26)/p+1/t22-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,12,13,14,15,22,21,11,16,17,9,18,6,5,7,8,10,19,28,26,24,23,25,27/E:(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s5;;s12;;s14;;;s12s13;s8s14s16s17;s9;s6;s18;s8d10;d9s10;s15s16s21;s10s22;s11s17;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s22;s22;s26;s25;/rC:1.7136,7.3718,0;2.6266,7.7798,0;1.6048,6.3777,0;3.439,7.1878,0;1.7367,-.0102,0;2.4171,5.7856,0;3.3383,6.1877,0;1.7426,.9968,0;.8635,-.5043,0;.0051,1.0055,0;2.6011,-.516,0;-3.8873,.9078,0;-4.2322,-.0309,0;3.4296,2.0899,0;3.1232,3.0475,0;1.8028,2.0971,0;3.4826,.9866,0;-3.2448,.1391,0;2.6136,1.5024,0;.8567,-1.5043,0;2.3082,4.7916,0;-1.7269,1.0101,0;.8736,1.5067,0;;2.1176,3.052,0;-.8596,1.5078,0;3.4768,-.0204,0;4.1465,5.5987,0;1.3095,7.6662,0;2.6789,8.2771,0;1.1474,6.1756,0;3.8954,7.3918,0;2.9195,-.9015,0;2.2771,-.8968,0;-4.3197,1.1589,0;-3.5651,1.2901,0;-4.234,-.5309,0;-4.7243,.0576,0;3.8873,2.2912,0;3.6777,1.6558,0;3.0732,3.545,0;3.6127,3.1493,0;1.5509,1.6652,0;1.3469,2.3025,0;3.6583,1.4547,0;3.9743,.8959,0;-3.0754,-.3314,0;.3567,-1.5009,0;.8533,-2.0043,0;1.3567,-1.5077,0;2.8052,4.7371,0;1.8112,4.846,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;1.629,3.1581,0;

Duplicates CHEMBL5185744_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p7.sdf

Formula	C₂₂H₂₈FN₄O
MW	383.49
InChIKey	YMQILTXHLHBFSK-VNPCFTJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.645
PSA	51.48
MR	111.536
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.44856
PM7_Total_Energy_ev	-4578.7671
PM7_Electronic_Energy_ev	-41296.43763
PM7_Dipole_Debye	6.31783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.542
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	376.95
PM7_COSMO_Volue_cubic_ang	474.63
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	11.542
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-7.663
PM7_Electronigativity_ev	7.663
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	7.569163315287446
OPENEYE_Name	(1'~{R},8~{S})-~{N}-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidin-1-ium]-2-amine
SMILES	c1ccc(c(c1)C[NH+]2CCC3(C2)c4c(c(nc(n4)NCC5CC5)C)COC3)F
Canonical_SMILES	Cc1nc(NCC2CC2)nc2c1COC[C@@]12CC[N@H+](C1)Cc1ccccc1F
InChI	1/C22H27FN4O/c1-15-18-12-28-14-22(20(18)26-21(25-15)24-10-16-6-7-16)8-9-27(13-22)11-17-4-2-3-5-19(17)23/h2-5,16H,6-14H2,1H3,(H,24,25,26)/p+1/fC22H28FN4O/h24,27H/q+1
InChI_3D	1S/C22H27FN4O/c1-15-18-12-28-14-22(20(18)26-21(25-15)24-10-16-6-7-16)8-9-27(13-22)11-17-4-2-3-5-19(17)23/h2-5,16H,6-14H2,1H3,(H,24,25,26)/p+1/t22-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,12,13,14,15,22,21,11,16,17,9,18,6,5,7,8,10,19,28,26,24,23,25,27/E:(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s5;;s12;;s14;;;s12s13;s8s14s16s17;s9;s6;s18;s8d10;d9s10;s15s16s21;s10s22;s11s17;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s22;s22;s26;s25;/rC:1.7136,7.3718,0;2.6266,7.7798,0;1.6048,6.3777,0;3.439,7.1878,0;1.7367,-.0102,0;2.4171,5.7856,0;3.3383,6.1877,0;1.7426,.9968,0;.8635,-.5043,0;.0051,1.0055,0;2.6011,-.516,0;-3.8873,.9078,0;-4.2322,-.0309,0;3.4296,2.0899,0;3.1232,3.0475,0;1.8028,2.0971,0;3.4826,.9866,0;-3.2448,.1391,0;2.6136,1.5024,0;.8567,-1.5043,0;2.3082,4.7916,0;-1.7269,1.0101,0;.8736,1.5067,0;;2.1176,3.052,0;-.8596,1.5078,0;3.4768,-.0204,0;4.1465,5.5987,0;1.3095,7.6662,0;2.6789,8.2771,0;1.1474,6.1756,0;3.8954,7.3918,0;2.9195,-.9015,0;2.2771,-.8968,0;-4.3197,1.1589,0;-3.5651,1.2901,0;-4.234,-.5309,0;-4.7243,.0576,0;3.8873,2.2912,0;3.6777,1.6558,0;3.0732,3.545,0;3.6127,3.1493,0;1.5509,1.6652,0;1.3469,2.3025,0;3.6583,1.4547,0;3.9743,.8959,0;-3.0754,-.3314,0;.3567,-1.5009,0;.8533,-2.0043,0;1.3567,-1.5077,0;2.8052,4.7371,0;1.8112,4.846,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;1.629,3.1581,0;
Duplicates	CHEMBL5185744_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p7.sdf