CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185744_p0 (2527543)

Formula C₂₂H₂₇FN₄O

MW 382.48

InChIKey YMQILTXHLHBFSK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.4308

PSA 50.28

MR 110.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.52993

PM7_Total_Energy_ev -4570.97888

PM7_Electronic_Energy_ev -39063.38248

PM7_Dipole_Debye 1.55858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 400.6

PM7_COSMO_Volue_cubic_ang 471.15

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.2123865905848787

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

SMILES c1ccc(c(c1)CN2CCC3(C2)c4c(c(nc(n4)NCC5CC5)C)COC3)F

Canonical_SMILES Cc1nc(NCC2CC2)nc2c1COC[C@@]12CCN(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)/f/h24H

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)/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:55cCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.635,5.3831,0;-.2296,6.2973,0;-.0507,4.5715,0;.7702,6.4009,0;1.7367,-.0102,0;.9491,4.6752,0;1.3647,5.5904,0;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;1.5334,3.8636,0;-1.7269,1.0101,0;.8736,1.5067,0;;2.1176,3.052,0;-.8596,1.5078,0;3.4768,-.0204,0;2.3593,5.6935,0;-1.1323,5.3316,0;-.5235,6.7018,0;-.2554,4.1153,0;.9729,6.858,0;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;1.9392,4.1557,0;1.1276,3.5715,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;

Duplicates CHEMBL5185744_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p0.sdf

Formula	C₂₂H₂₇FN₄O
MW	382.48
InChIKey	YMQILTXHLHBFSK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.4308
PSA	50.28
MR	110.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.52993
PM7_Total_Energy_ev	-4570.97888
PM7_Electronic_Energy_ev	-39063.38248
PM7_Dipole_Debye	1.55858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	400.6
PM7_COSMO_Volue_cubic_ang	471.15
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.2123865905848787
OPENEYE_Name	(1'~{R},8~{S})-~{N}-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
SMILES	c1ccc(c(c1)CN2CCC3(C2)c4c(c(nc(n4)NCC5CC5)C)COC3)F
Canonical_SMILES	Cc1nc(NCC2CC2)nc2c1COC[C@@]12CCN(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)/f/h24H
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)/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:55cCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.635,5.3831,0;-.2296,6.2973,0;-.0507,4.5715,0;.7702,6.4009,0;1.7367,-.0102,0;.9491,4.6752,0;1.3647,5.5904,0;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;1.5334,3.8636,0;-1.7269,1.0101,0;.8736,1.5067,0;;2.1176,3.052,0;-.8596,1.5078,0;3.4768,-.0204,0;2.3593,5.6935,0;-1.1323,5.3316,0;-.5235,6.7018,0;-.2554,4.1153,0;.9729,6.858,0;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;1.9392,4.1557,0;1.1276,3.5715,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;
Duplicates	CHEMBL5185744_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185744_p0.sdf