CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196666_p0 (2539481)

Formula C₂₈H₃₀FN₅O₂

MW 487.58

InChIKey PSYXVUGESXGAMG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.2126

PSA 70.59

MR 143.071

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.62013

PM7_Total_Energy_ev -5829.06075

PM7_Electronic_Energy_ev -55897.56726

PM7_Dipole_Debye 0.64239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 472.72

PM7_COSMO_Volue_cubic_ang 592.71

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.286560554057367

OPENEYE_Name (1'~{S},8~{R})-2-(cyclopropylmethylamino)-1'-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one

SMILES c1ccc(c(c1)CN2CCC3(C2)c4c(cnc(n4)NCC5CC5)CN(C3=O)c6ccc(cc6)OC)F

Canonical_SMILES COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CCN(C2)Cc1ccccc1F)NCC1CC1

InChI 1/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/f/h30H

InChI_3D 1S/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/t28-/m1/s1

AuxInfo 1/1/N:26,1,2,3,8,19,20,4,5,6,7,21,22,28,9,27,18,23,24,11,10,12,13,14,15,17,16,25,36,33,29,30,32,31,34,35/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;d3;s4d5;s6d7;d8s11;s10;;;s10;;s19;;s21;;s19s20;s15s17s21s23;;s11;s24;s9d16;d15s16;s12s17s18;s22s23s27;s16s28;d17;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s28;s28;s33;/rC:-.635,5.3831,0;-.2296,6.2973,0;-.0507,4.5715,0;5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;.7702,6.4009,0;.8635,-.5043,0;1.7367,-.0102,0;.9491,4.6752,0;4.3392,-.5266,0;6.073,-1.5443,0;1.3647,5.5904,0;1.7426,.9968,0;.0051,1.0055,0;3.4826,.9866,0;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;-3.2448,.1391,0;2.6136,1.5024,0;7.805,-1.5567,0;1.5334,3.8636,0;-1.7269,1.0101,0;;.8736,1.5067,0;3.4768,-.0204,0;2.1176,3.052,0;-.8596,1.5078,0;4.353,1.4789,0;6.9354,-2.0505,0;2.3593,5.6935,0;-1.1323,5.3316,0;-.5235,6.7018,0;-.2554,4.1153,0;5.2103,.4697,0;3.894,-1.7728,0;6.5084,-.291,0;5.191,-2.5354,0;.9729,6.858,0;.8601,-1.0043,0;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;-3.0754,-.3314,0;7.5581,-1.1219,0;8.0519,-1.9915,0;8.2398,-1.3098,0;1.9392,4.1557,0;1.1276,3.5715,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;

Duplicates CHEMBL5196666_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p0.sdf

Formula	C₂₈H₃₀FN₅O₂
MW	487.58
InChIKey	PSYXVUGESXGAMG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.2126
PSA	70.59
MR	143.071
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.62013
PM7_Total_Energy_ev	-5829.06075
PM7_Electronic_Energy_ev	-55897.56726
PM7_Dipole_Debye	0.64239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	472.72
PM7_COSMO_Volue_cubic_ang	592.71
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.286560554057367
OPENEYE_Name	(1'~{S},8~{R})-2-(cyclopropylmethylamino)-1'-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one
SMILES	c1ccc(c(c1)CN2CCC3(C2)c4c(cnc(n4)NCC5CC5)CN(C3=O)c6ccc(cc6)OC)F
Canonical_SMILES	COc1ccc(cc1)N1Cc2cnc(nc2[C@@]2(C1=O)CCN(C2)Cc1ccccc1F)NCC1CC1
InChI	1/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/f/h30H
InChI_3D	1S/C28H30FN5O2/c1-36-23-10-8-22(9-11-23)34-17-21-15-31-27(30-14-19-6-7-19)32-25(21)28(26(34)35)12-13-33(18-28)16-20-4-2-3-5-24(20)29/h2-5,8-11,15,19H,6-7,12-14,16-18H2,1H3,(H,30,31,32)/t28-/m1/s1
AuxInfo	1/1/N:26,1,2,3,8,19,20,4,5,6,7,21,22,28,9,27,18,23,24,11,10,12,13,14,15,17,16,25,36,33,29,30,32,31,34,35/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;d3;s4d5;s6d7;d8s11;s10;;;s10;;s19;;s21;;s19s20;s15s17s21s23;;s11;s24;s9d16;d15s16;s12s17s18;s22s23s27;s16s28;d17;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s28;s28;s33;/rC:-.635,5.3831,0;-.2296,6.2973,0;-.0507,4.5715,0;5.2074,-.0303,0;4.3291,-1.5266,0;6.0743,-.5391,0;5.196,-2.0354,0;.7702,6.4009,0;.8635,-.5043,0;1.7367,-.0102,0;.9491,4.6752,0;4.3392,-.5266,0;6.073,-1.5443,0;1.3647,5.5904,0;1.7426,.9968,0;.0051,1.0055,0;3.4826,.9866,0;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;-3.2448,.1391,0;2.6136,1.5024,0;7.805,-1.5567,0;1.5334,3.8636,0;-1.7269,1.0101,0;;.8736,1.5067,0;3.4768,-.0204,0;2.1176,3.052,0;-.8596,1.5078,0;4.353,1.4789,0;6.9354,-2.0505,0;2.3593,5.6935,0;-1.1323,5.3316,0;-.5235,6.7018,0;-.2554,4.1153,0;5.2103,.4697,0;3.894,-1.7728,0;6.5084,-.291,0;5.191,-2.5354,0;.9729,6.858,0;.8601,-1.0043,0;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;-3.0754,-.3314,0;7.5581,-1.1219,0;8.0519,-1.9915,0;8.2398,-1.3098,0;1.9392,4.1557,0;1.1276,3.5715,0;-1.9758,1.4437,0;-1.4781,.5764,0;-.8583,2.0078,0;
Duplicates	CHEMBL5196666_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196666_p0.sdf