CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13051 (10813)

Formula C₁₅H₁₉N₇O₃S

MW 377.42

InChIKey JEGHXKRHKHPBJD-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP 1.4665

PSA 135.81

MR 102.147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.08598

PM7_Total_Energy_ev -4463.69105

PM7_Electronic_Energy_ev -35632.95828

PM7_Dipole_Debye 5.59883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 356.05

PM7_COSMO_Volue_cubic_ang 410.91

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.914100347739692

OPENEYE_Name 5-[(7~{R})-7-methylsulfonyl-2-morpholino-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

SMILES c1c(cnc(n1)N)c2c3c(nc(n2)N4CCOCC4)N(CC3)S(=O)(=O)C

Canonical_SMILES Nc1ncc(cn1)c1nc(nc2c1CCN2S(=O)(=O)C)N1CCOCC1

InChI 1/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)

AuxInfo 1/1/N:15,9,10,11,12,13,14,1,2,3,4,5,6,8,7,22,16,17,18,19,21,20,23,24,25,26/E:(4,5)(6,7)(8,9)(17,18)(23,24)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s3d4;s4;;;s4;s9;;;s11;s12;;s1d8;d2s8;s5d7;d6s7;s6s10;s7s11s12;s8;;;s13s14;s15s20d23d24;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s22;s22;/rC:-2.6955,1.7007,0;-.9605,1.6981,0;-1.8258,1.1969,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-1.8261,3.2018,0;;.592,-.8146,0;-3.5548,-2.818,0;-4.4244,-1.3167,0;-4.4246,-3.3219,0;-5.2942,-1.8205,0;-.6421,-2.8894,0;-2.7,2.7056,0;-.9563,2.6981,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-1.8218,4.2018,0;1.26,-2.2715,0;.6179,-3.5315,0;-5.2988,-2.8257,0;.309,-2.5805,0;-3.1282,1.45,0;-.5278,1.4475,0;-.2033,.4568,0;.433,.25,0;.9635,-.48,0;.9636,-1.1492,0;-3.0627,-2.7296,0;-3.3827,-3.2875,0;-4.746,-.9338,0;-4.1028,-.9338,0;-4.102,-3.7038,0;-4.744,-3.7066,0;-5.7869,-1.9061,0;-5.465,-1.3506,0;-.7966,-2.4139,0;-.4876,-3.365,0;-1.1176,-3.0439,0;-1.3877,4.45,0;-2.2537,4.4537,0;

Duplicates DB13051

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13051.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13051.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13051.sdf

Formula	C₁₅H₁₉N₇O₃S
MW	377.42
InChIKey	JEGHXKRHKHPBJD-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	1.4665
PSA	135.81
MR	102.147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.08598
PM7_Total_Energy_ev	-4463.69105
PM7_Electronic_Energy_ev	-35632.95828
PM7_Dipole_Debye	5.59883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	356.05
PM7_COSMO_Volue_cubic_ang	410.91
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.914100347739692
OPENEYE_Name	5-[(7~{R})-7-methylsulfonyl-2-morpholino-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILES	c1c(cnc(n1)N)c2c3c(nc(n2)N4CCOCC4)N(CC3)S(=O)(=O)C
Canonical_SMILES	Nc1ncc(cn1)c1nc(nc2c1CCN2S(=O)(=O)C)N1CCOCC1
InChI	1/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
AuxInfo	1/1/N:15,9,10,11,12,13,14,1,2,3,4,5,6,8,7,22,16,17,18,19,21,20,23,24,25,26/E:(4,5)(6,7)(8,9)(17,18)(23,24)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s3d4;s4;;;s4;s9;;;s11;s12;;s1d8;d2s8;s5d7;d6s7;s6s10;s7s11s12;s8;;;s13s14;s15s20d23d24;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s22;s22;/rC:-2.6955,1.7007,0;-.9605,1.6981,0;-1.8258,1.1969,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-1.8261,3.2018,0;;.592,-.8146,0;-3.5548,-2.818,0;-4.4244,-1.3167,0;-4.4246,-3.3219,0;-5.2942,-1.8205,0;-.6421,-2.8894,0;-2.7,2.7056,0;-.9563,2.6981,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-1.8218,4.2018,0;1.26,-2.2715,0;.6179,-3.5315,0;-5.2988,-2.8257,0;.309,-2.5805,0;-3.1282,1.45,0;-.5278,1.4475,0;-.2033,.4568,0;.433,.25,0;.9635,-.48,0;.9636,-1.1492,0;-3.0627,-2.7296,0;-3.3827,-3.2875,0;-4.746,-.9338,0;-4.1028,-.9338,0;-4.102,-3.7038,0;-4.744,-3.7066,0;-5.7869,-1.9061,0;-5.465,-1.3506,0;-.7966,-2.4139,0;-.4876,-3.365,0;-1.1176,-3.0439,0;-1.3877,4.45,0;-2.2537,4.4537,0;
Duplicates	DB13051
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13051.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13051.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13051.sdf