CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198276 (2541190)

Formula C₂₃H₂₅N₅O₂

MW 403.48

InChIKey XSCYNKBHFGTBCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

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 2.14

logP 3.1051

PSA 74.35

MR 121.802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.86033

PM7_Total_Energy_ev -4682.22657

PM7_Electronic_Energy_ev -41548.98648

PM7_Dipole_Debye 4.77101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 408.5

PM7_COSMO_Volue_cubic_ang 480.45

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.6942317444219066

OPENEYE_Name cyclopropyl-[2-(1~{H}-indol-3-yl)-4-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

SMILES c1ccc2c(c1)c(c[nH]2)c3nc4c(c(n3)N5CCOCC5C)CN(C4)C(=O)C6CC6

Canonical_SMILES O=C(N1Cc2c(C1)c(nc(n2)c1c[nH]c2c1cccc2)N1CCOC[C@H]1C)C1CC1

InChI 1/C23H25N5O2/c1-14-13-30-9-8-28(14)22-18-11-27(23(29)15-6-7-15)12-20(18)25-21(26-22)17-10-24-19-5-3-2-4-16(17)19/h2-5,10,14-15,24H,6-9,11-13H2,1H3

InChI_3D 1S/C23H25N5O2/c1-14-13-30-9-8-28(14)22-18-11-27(23(29)15-6-7-15)12-20(18)25-21(26-22)17-10-24-19-5-3-2-4-16(17)19/h2-5,10,14-15,24H,6-9,11-13H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,16,17,18,19,5,14,15,20,22,21,6,7,8,9,10,12,11,13,26,24,25,28,27,29,30/E:(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;d8;s8;s7;;s8;s10;;s16;;s18;;s13s16s17;s20;s22;s10d12;d11s12;s5s9;s11s18s22;s13s14s15;d13;s19s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.6229,-3.1717,0;1.736,1.0058,0;2.6381,-2.9608,0;4.3012,-2.4292,0;3.0028,-1.2636,0;2.5968,-5.5596,0;3.7265,-4.1733,0;2.1332,-3.8323,0;1.7826,-6.8597,0;.8558,-6.4841,0;6.6805,-2.0514,0;7.6635,-2.2618,0;7.3003,-3.9584,0;1.6453,-5.8673,0;6.3173,-3.748,0;6.252,-5.4967,0;2.3342,-2.0081,0;3.9863,-1.4741,0;2.6938,1.3169,0;6.0125,-2.7955,0;2.806,-4.5817,0;3.339,-6.2297,0;7.9783,-3.2164,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2157,-4.0701,0;3.8803,-4.6491,0;1.7981,-4.2033,0;1.7291,-3.5378,0;1.678,-7.3486,0;2.2823,-6.878,0;.4843,-6.1494,0;.5906,-6.908,0;6.2564,-1.7866,0;6.8681,-1.5879,0;7.6807,-1.7621,0;8.1584,-2.191,0;7.7229,-4.2256,0;7.1114,-4.4213,0;1.4108,-5.4256,0;5.822,-3.8159,0;6.7517,-5.5154,0;5.7524,-5.4781,0;6.2334,-5.9964,0;2.8483,1.7924,0;

Duplicates CHEMBL5198276

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198276.sdf

Formula	C₂₃H₂₅N₅O₂
MW	403.48
InChIKey	XSCYNKBHFGTBCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
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	2.14
logP	3.1051
PSA	74.35
MR	121.802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.86033
PM7_Total_Energy_ev	-4682.22657
PM7_Electronic_Energy_ev	-41548.98648
PM7_Dipole_Debye	4.77101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	408.5
PM7_COSMO_Volue_cubic_ang	480.45
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.6942317444219066
OPENEYE_Name	cyclopropyl-[2-(1~{H}-indol-3-yl)-4-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILES	c1ccc2c(c1)c(c[nH]2)c3nc4c(c(n3)N5CCOCC5C)CN(C4)C(=O)C6CC6
Canonical_SMILES	O=C(N1Cc2c(C1)c(nc(n2)c1c[nH]c2c1cccc2)N1CCOC[C@H]1C)C1CC1
InChI	1/C23H25N5O2/c1-14-13-30-9-8-28(14)22-18-11-27(23(29)15-6-7-15)12-20(18)25-21(26-22)17-10-24-19-5-3-2-4-16(17)19/h2-5,10,14-15,24H,6-9,11-13H2,1H3
InChI_3D	1S/C23H25N5O2/c1-14-13-30-9-8-28(14)22-18-11-27(23(29)15-6-7-15)12-20(18)25-21(26-22)17-10-24-19-5-3-2-4-16(17)19/h2-5,10,14-15,24H,6-9,11-13H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,16,17,18,19,5,14,15,20,22,21,6,7,8,9,10,12,11,13,26,24,25,28,27,29,30/E:(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;d8;s8;s7;;s8;s10;;s16;;s18;;s13s16s17;s20;s22;s10d12;d11s12;s5s9;s11s18s22;s13s14s15;d13;s19s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.6229,-3.1717,0;1.736,1.0058,0;2.6381,-2.9608,0;4.3012,-2.4292,0;3.0028,-1.2636,0;2.5968,-5.5596,0;3.7265,-4.1733,0;2.1332,-3.8323,0;1.7826,-6.8597,0;.8558,-6.4841,0;6.6805,-2.0514,0;7.6635,-2.2618,0;7.3003,-3.9584,0;1.6453,-5.8673,0;6.3173,-3.748,0;6.252,-5.4967,0;2.3342,-2.0081,0;3.9863,-1.4741,0;2.6938,1.3169,0;6.0125,-2.7955,0;2.806,-4.5817,0;3.339,-6.2297,0;7.9783,-3.2164,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2157,-4.0701,0;3.8803,-4.6491,0;1.7981,-4.2033,0;1.7291,-3.5378,0;1.678,-7.3486,0;2.2823,-6.878,0;.4843,-6.1494,0;.5906,-6.908,0;6.2564,-1.7866,0;6.8681,-1.5879,0;7.6807,-1.7621,0;8.1584,-2.191,0;7.7229,-4.2256,0;7.1114,-4.4213,0;1.4108,-5.4256,0;5.822,-3.8159,0;6.7517,-5.5154,0;5.7524,-5.4781,0;6.2334,-5.9964,0;2.8483,1.7924,0;
Duplicates	CHEMBL5198276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198276.sdf