CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16756 (13092)

Formula C₁₈H₂₂N₈O₂S

MW 414.48

InChIKey DNBCBAXDWNDRNO-BNKWAMQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.2076

PSA 140.4

MR 113.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.54493

PM7_Total_Energy_ev -4762.78556

PM7_Electronic_Energy_ev -42649.31035

PM7_Dipole_Debye 6.8799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 369.56

PM7_COSMO_Volue_cubic_ang 471.58

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 3.0056362742438627

OPENEYE_Name (3~{a}~{R},6~{a}~{S})-~{N}-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-2-carboxamide

SMILES c1c[nH]c2c1c(ncn2)N(C3CC4CN(CC4C3)C(=O)Nc5nc(ns5)OC)C

Canonical_SMILES COc1nsc(n1)NC(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)N(c1ncnc2c1cc[nH]2)C

InChI 1/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/f/h19,23H

InChI_3D 1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12+

AuxInfo 1/1/N:17,18,1,2,10,11,12,13,3,14,15,16,4,5,6,7,8,9,23,19,20,21,25,22,26,24,27,28,29/E:(5,6)(7,8)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;;;;;s10s12;s11s13s14;s10s11;;;d3s5;s3d6;s7d8;d7;s2s5;s9s12s13;s8s9;s6s16s17;d9;s7s18;s8s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s23;s25;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-10.3862,.9474,0;-8.9865,1.7584,0;-7.339,1.2239,0;-4.0846,2.741,0;-3.7481,1.1583,0;-5.9524,2.3509,0;-5.6134,.7597,0;-4.9506,2.2411,0;-4.7428,1.2628,0;-3.3413,2.0719,0;-.9598,1.6969,0;-12.0324,.4088,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-9.3901,.8435,0;-10.5976,1.9264,0;0,-1.6294,0;-6.361,1.4322,0;-8.0085,1.9668,0;-1.8258,1.1969,0;-7.6476,.2727,0;-11.0538,.2029,0;-9.7282,2.4298,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-3.713,3.0756,0;-4.3785,3.1455,0;-3.8521,.6692,0;-3.2726,1.0038,0;-5.847,2.8397,0;-6.4277,2.506,0;-5.9848,.425,0;-5.3193,.3553,0;-5.286,1.8703,0;-4.4082,1.6343,0;-3.0475,2.4764,0;-.7098,1.2639,0;-.5268,1.9469,0;-1.2098,2.1299,0;-11.9294,.8981,0;-12.1353,-.0805,0;-12.5216,.5118,0;.1545,-2.1049,0;-7.8542,2.4424,0;

Duplicates DB16756

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16756.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16756.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16756.sdf

Formula	C₁₈H₂₂N₈O₂S
MW	414.48
InChIKey	DNBCBAXDWNDRNO-BNKWAMQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.2076
PSA	140.4
MR	113.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.54493
PM7_Total_Energy_ev	-4762.78556
PM7_Electronic_Energy_ev	-42649.31035
PM7_Dipole_Debye	6.8799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	369.56
PM7_COSMO_Volue_cubic_ang	471.58
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	3.0056362742438627
OPENEYE_Name	(3~{a}~{R},6~{a}~{S})-~{N}-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-2-carboxamide
SMILES	c1c[nH]c2c1c(ncn2)N(C3CC4CN(CC4C3)C(=O)Nc5nc(ns5)OC)C
Canonical_SMILES	COc1nsc(n1)NC(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)N(c1ncnc2c1cc[nH]2)C
InChI	1/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/f/h19,23H
InChI_3D	1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12+
AuxInfo	1/1/N:17,18,1,2,10,11,12,13,3,14,15,16,4,5,6,7,8,9,23,19,20,21,25,22,26,24,27,28,29/E:(5,6)(7,8)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;;;;;;s10s12;s11s13s14;s10s11;;;d3s5;s3d6;s7d8;d7;s2s5;s9s12s13;s8s9;s6s16s17;d9;s7s18;s8s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s23;s25;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-10.3862,.9474,0;-8.9865,1.7584,0;-7.339,1.2239,0;-4.0846,2.741,0;-3.7481,1.1583,0;-5.9524,2.3509,0;-5.6134,.7597,0;-4.9506,2.2411,0;-4.7428,1.2628,0;-3.3413,2.0719,0;-.9598,1.6969,0;-12.0324,.4088,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-9.3901,.8435,0;-10.5976,1.9264,0;0,-1.6294,0;-6.361,1.4322,0;-8.0085,1.9668,0;-1.8258,1.1969,0;-7.6476,.2727,0;-11.0538,.2029,0;-9.7282,2.4298,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-3.713,3.0756,0;-4.3785,3.1455,0;-3.8521,.6692,0;-3.2726,1.0038,0;-5.847,2.8397,0;-6.4277,2.506,0;-5.9848,.425,0;-5.3193,.3553,0;-5.286,1.8703,0;-4.4082,1.6343,0;-3.0475,2.4764,0;-.7098,1.2639,0;-.5268,1.9469,0;-1.2098,2.1299,0;-11.9294,.8981,0;-12.1353,-.0805,0;-12.5216,.5118,0;.1545,-2.1049,0;-7.8542,2.4424,0;
Duplicates	DB16756
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16756.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16756.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16756.sdf