CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12180_p7 (9920)

Formula C₂₃H₃₁N₈O₃S

MW 499.61

InChIKey YOVVNQKCSKSHKT-KVYXVIPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.92

logP 1.6367

PSA 163.27

MR 145.986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.52291

PM7_Total_Energy_ev -5788.74819

PM7_Electronic_Energy_ev -53914.13037

PM7_Dipole_Debye 13.69219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.95

PM7_LUMO_Energy_ev -4.278

PM7_COSMO_Area_square_ang 489.2

PM7_COSMO_Volue_cubic_ang 580.67

PM7_Electron_Affinity_ev 4.278

PM7_Ionization_Energy_ev 10.95

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -7.614

PM7_Electronigativity_ev 7.614

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 8.68899820143885

OPENEYE_Name (2~{S})-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-4-ium-1-yl]-2-hydroxy-propan-1-one

SMILES c1c(cnc(n1)N)c2nc3c(c(sc3c(n2)N4CCOCC4)C[NH+]5CCN(CC5)C(=O)C(C)O)C

Canonical_SMILES O=C(N1CC[N@H+](CC1)Cc1sc2c(c1C)nc(nc2N1CCOCC1)c1cnc(nc1)N)[C@@H](O)C

InChI 1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/p+1/fC23H31N8O3S/h29H,24H2/q+1

InChI_3D 1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/p+1/t15-/m0/s1

AuxInfo 1/1/N:20,21,14,15,12,13,16,17,18,19,1,2,22,4,23,3,7,5,6,9,8,11,10,31,24,25,26,27,30,28,29,34,32,33,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;d5;d4;s6;s3;;;;;s12;s13;;;s16;s17;s4;;s7;s11s21;s1d10;d2s10;s5d9;d8s9;s8s16s17;s11s12s13;s14s15s22;s10;d11;s18s19;s23;s6s7;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s31;s31;s34;s30;/rC:-.8652,-1.5064,0;-1.7327,-.0037,0;-.8653,-.5013,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;;-2.6,-1.5065,0;8.3381,-1.4368,0;6.6339,-1.1354,0;7.7515,.1914,0;5.8652,-.4879,0;6.9828,.8389,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;3.0028,-1.2636,0;7.9872,-3.4057,0;4.2858,.5024,0;8.1626,-2.4212,0;-1.7326,-2.0139,0;-2.6001,-.5014,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;7.5733,-.7925,0;6.0358,.5025,0;-3.4675,-2.004,0;9.2785,-1.0965,0;.868,4.5242,0;9.1471,-2.5967,0;2.6938,1.3169,0;-.4315,-1.7551,0;-1.7328,.4963,0;6.8839,-1.5684,0;6.2506,-1.4564,0;8.0027,.6238,0;8.2207,.0187,0;5.6152,-.9209,0;5.395,-.3178,0;6.7352,1.2734,0;7.367,1.1589,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;8.4794,-3.4935,0;7.4949,-3.318,0;7.8994,-3.898,0;4.2858,1.0024,0;4.2858,.0024,0;7.6704,-2.3335,0;-3.4689,-2.504,0;-3.8998,-1.7528,0;9.4692,-2.2143,0;5.9508,.9952,0;

Duplicates DB12180_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p7.sdf

Formula	C₂₃H₃₁N₈O₃S
MW	499.61
InChIKey	YOVVNQKCSKSHKT-KVYXVIPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.92
logP	1.6367
PSA	163.27
MR	145.986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.52291
PM7_Total_Energy_ev	-5788.74819
PM7_Electronic_Energy_ev	-53914.13037
PM7_Dipole_Debye	13.69219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.95
PM7_LUMO_Energy_ev	-4.278
PM7_COSMO_Area_square_ang	489.2
PM7_COSMO_Volue_cubic_ang	580.67
PM7_Electron_Affinity_ev	4.278
PM7_Ionization_Energy_ev	10.95
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-7.614
PM7_Electronigativity_ev	7.614
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	8.68899820143885
OPENEYE_Name	(2~{S})-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-4-ium-1-yl]-2-hydroxy-propan-1-one
SMILES	c1c(cnc(n1)N)c2nc3c(c(sc3c(n2)N4CCOCC4)C[NH+]5CCN(CC5)C(=O)C(C)O)C
Canonical_SMILES	O=C(N1CC[N@H+](CC1)Cc1sc2c(c1C)nc(nc2N1CCOCC1)c1cnc(nc1)N)[C@@H](O)C
InChI	1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/p+1/fC23H31N8O3S/h29H,24H2/q+1
InChI_3D	1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/p+1/t15-/m0/s1
AuxInfo	1/1/N:20,21,14,15,12,13,16,17,18,19,1,2,22,4,23,3,7,5,6,9,8,11,10,31,24,25,26,27,30,28,29,34,32,33,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;d5;d4;s6;s3;;;;;s12;s13;;;s16;s17;s4;;s7;s11s21;s1d10;d2s10;s5d9;d8s9;s8s16s17;s11s12s13;s14s15s22;s10;d11;s18s19;s23;s6s7;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s31;s31;s34;s30;/rC:-.8652,-1.5064,0;-1.7327,-.0037,0;-.8653,-.5013,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;;-2.6,-1.5065,0;8.3381,-1.4368,0;6.6339,-1.1354,0;7.7515,.1914,0;5.8652,-.4879,0;6.9828,.8389,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;3.0028,-1.2636,0;7.9872,-3.4057,0;4.2858,.5024,0;8.1626,-2.4212,0;-1.7326,-2.0139,0;-2.6001,-.5014,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;7.5733,-.7925,0;6.0358,.5025,0;-3.4675,-2.004,0;9.2785,-1.0965,0;.868,4.5242,0;9.1471,-2.5967,0;2.6938,1.3169,0;-.4315,-1.7551,0;-1.7328,.4963,0;6.8839,-1.5684,0;6.2506,-1.4564,0;8.0027,.6238,0;8.2207,.0187,0;5.6152,-.9209,0;5.395,-.3178,0;6.7352,1.2734,0;7.367,1.1589,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;8.4794,-3.4935,0;7.4949,-3.318,0;7.8994,-3.898,0;4.2858,1.0024,0;4.2858,.0024,0;7.6704,-2.3335,0;-3.4689,-2.504,0;-3.8998,-1.7528,0;9.4692,-2.2143,0;5.9508,.9952,0;
Duplicates	DB12180_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p7.sdf