CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192230 (2534604)

Formula C₂₁H₂₄N₆O₄S

MW 456.52

InChIKey DHIOKYYXEHMPFD-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 3.3489

PSA 144.7

MR 122.556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.48546

PM7_Total_Energy_ev -5375.683

PM7_Electronic_Energy_ev -50076.32577

PM7_Dipole_Debye 2.89276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 403.12

PM7_COSMO_Volue_cubic_ang 502.34

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 2.78041323024055

OPENEYE_Name 4-[6-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.0^{2,7}]undeca-2(7),3,5-trien-4-yl]-1~{H}-pyrrolo[2,3-c]pyridin-5-amine

SMILES c1c[nH]c2c1c(c(nc2)N)c3nc4c(c(n3)N5CCOCC5C)OC6CC4(C6)S(=O)(=O)C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1O[C@@H]1C[C@]2(C1)S(=O)(=O)C)c1c(N)ncc2c1cc[nH]2

InChI 1/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/f/h22H2

InChI_3D 1S/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/t11-,12-,21-/m1/s1

AuxInfo 1/1/N:20,21,1,3,14,15,12,13,2,16,18,17,4,6,5,7,8,10,11,9,19,27,25,22,23,24,26,28,29,31,30,32/E:(7,8)(28,29)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d4;d2s4;;d7;s7;s5;s5;;;;s14;;s12s13;s16;s8s12s13;s18;;s2d10;s8d11;d9s11;s3s6;s9s14s18;s10;;;s7s17;s15s16;s19s21d28d29;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s27;s27;/rC:-1.4711,2.8334,0;1.0215,3.4764,0;-1.5702,3.8355,0;-.4875,2.6176,0;.0048,1.7407,0;.0216,3.4866,0;-1.517,-.8651,0;-2.0175,.0127,0;-.5119,-.8704,0;1.0104,1.7402,0;-.5007,.8778,0;-3.533,-.8613,0;-2.5269,-.8538,0;-.5259,-2.601,0;-.0292,-3.4748,0;1.4791,-2.6173,0;-3.026,-1.7299,0;.9823,-1.7435,0;-3.026,.0127,0;1.924,-1.4068,0;-4.0242,1.7458,0;1.5188,2.608,0;-1.5132,.8853,0;;-.6475,4.2393,0;-.0177,-1.7397,0;1.5075,.8724,0;-4.3916,.3801,0;-2.6586,1.3783,0;-2.0203,-1.7347,0;.9759,-3.4874,0;-3.5251,.8792,0;-1.8448,2.5012,0;1.2745,3.9076,0;-2.0016,4.0882,0;-3.9152,-1.1836,0;-3.9161,-.54,0;-2.1443,-.5319,0;-2.1428,-1.1738,0;-.9062,-2.2763,0;-.9114,-2.9194,0;-.5005,-3.6418,0;.0525,-3.9681,0;1.8613,-2.9398,0;1.8637,-2.2978,0;-3.276,-2.1629,0;.8979,-1.2507,0;2.0923,-1.8776,0;1.7556,-.936,0;2.3948,-1.2385,0;-3.591,1.9953,0;-4.2738,2.179,0;-4.4575,1.4962,0;-.5404,4.7277,0;1.256,.4403,0;2.0075,.8707,0;

Duplicates CHEMBL5192230

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192230.sdf

Formula	C₂₁H₂₄N₆O₄S
MW	456.52
InChIKey	DHIOKYYXEHMPFD-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	3.3489
PSA	144.7
MR	122.556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.48546
PM7_Total_Energy_ev	-5375.683
PM7_Electronic_Energy_ev	-50076.32577
PM7_Dipole_Debye	2.89276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	403.12
PM7_COSMO_Volue_cubic_ang	502.34
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	2.78041323024055
OPENEYE_Name	4-[6-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.0^{2,7}]undeca-2(7),3,5-trien-4-yl]-1~{H}-pyrrolo[2,3-c]pyridin-5-amine
SMILES	c1c[nH]c2c1c(c(nc2)N)c3nc4c(c(n3)N5CCOCC5C)OC6CC4(C6)S(=O)(=O)C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1O[C@@H]1C[C@]2(C1)S(=O)(=O)C)c1c(N)ncc2c1cc[nH]2
InChI	1/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/f/h22H2
InChI_3D	1S/C21H24N6O4S/c1-11-10-30-6-5-27(11)20-16-17(21(32(2,28)29)7-12(8-21)31-16)25-19(26-20)15-13-3-4-23-14(13)9-24-18(15)22/h3-4,9,11-12,23H,5-8,10H2,1-2H3,(H2,22,24)/t11-,12-,21-/m1/s1
AuxInfo	1/1/N:20,21,1,3,14,15,12,13,2,16,18,17,4,6,5,7,8,10,11,9,19,27,25,22,23,24,26,28,29,31,30,32/E:(7,8)(28,29)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d4;d2s4;;d7;s7;s5;s5;;;;s14;;s12s13;s16;s8s12s13;s18;;s2d10;s8d11;d9s11;s3s6;s9s14s18;s10;;;s7s17;s15s16;s19s21d28d29;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s27;s27;/rC:-1.4711,2.8334,0;1.0215,3.4764,0;-1.5702,3.8355,0;-.4875,2.6176,0;.0048,1.7407,0;.0216,3.4866,0;-1.517,-.8651,0;-2.0175,.0127,0;-.5119,-.8704,0;1.0104,1.7402,0;-.5007,.8778,0;-3.533,-.8613,0;-2.5269,-.8538,0;-.5259,-2.601,0;-.0292,-3.4748,0;1.4791,-2.6173,0;-3.026,-1.7299,0;.9823,-1.7435,0;-3.026,.0127,0;1.924,-1.4068,0;-4.0242,1.7458,0;1.5188,2.608,0;-1.5132,.8853,0;;-.6475,4.2393,0;-.0177,-1.7397,0;1.5075,.8724,0;-4.3916,.3801,0;-2.6586,1.3783,0;-2.0203,-1.7347,0;.9759,-3.4874,0;-3.5251,.8792,0;-1.8448,2.5012,0;1.2745,3.9076,0;-2.0016,4.0882,0;-3.9152,-1.1836,0;-3.9161,-.54,0;-2.1443,-.5319,0;-2.1428,-1.1738,0;-.9062,-2.2763,0;-.9114,-2.9194,0;-.5005,-3.6418,0;.0525,-3.9681,0;1.8613,-2.9398,0;1.8637,-2.2978,0;-3.276,-2.1629,0;.8979,-1.2507,0;2.0923,-1.8776,0;1.7556,-.936,0;2.3948,-1.2385,0;-3.591,1.9953,0;-4.2738,2.179,0;-4.4575,1.4962,0;-.5404,4.7277,0;1.256,.4403,0;2.0075,.8707,0;
Duplicates	CHEMBL5192230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192230.sdf