CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12729_p0 (10517)

Formula C₂₉H₄₀N₈O₃S

MW 580.75

InChIKey MGGBYMDAPCCKCT-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.13

logP 4.9333

PSA 124.2

MR 173.106

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.30403

PM7_Total_Energy_ev -6652.34299

PM7_Electronic_Energy_ev -67788.32637

PM7_Dipole_Debye 10.00589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.89

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 578.74

PM7_COSMO_Volue_cubic_ang 694.76

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 7.89

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 2.57138140311804

OPENEYE_Name ~{N}2-(2-isopropylsulfonylphenyl)-~{N}4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-1,3,5-triazine-2,4-diamine

SMILES c1ccc(c(c1)Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)S(=O)(=O)C(C)C

Canonical_SMILES COc1cc(ccc1Nc1ncnc(n1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N1CCN(CC1)C

InChI 1/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)/f/h32-33H

InChI_3D 1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)

AuxInfo 1/1/N:25,26,27,28,1,2,4,6,3,5,16,17,18,19,22,23,20,21,7,8,29,24,9,10,11,12,13,14,15,30,31,36,37,32,35,33,34,38,39,40,41/E:(1,2)(11,12)(13,14)(15,16)(17,18)(38,39)/F:m/E:m/CRV:41.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3d7;s5;d4;s7d10;d6s11;;;;;s16;s17;;;s20;s21;s16s17;;;;;s25s26;d8s14;s8d15;d14s15;s9s18s19;s20s21s24;s22s23s27;s10s14;s11s15;;;s12s28;s13s29d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s36;s37;/rC:4.9741,-1.8898,0;5.8445,-1.3974,0;-1.7336,-2.9975,0;4.1095,-1.3872,0;-.8676,-2.4975,0;5.8504,-.3923,0;-.8705,-4.5027,0;;-1.7395,-3.9975,0;.0015,-3.0027,0;4.1155,-.382,0;.0044,-4.0078,0;4.9859,.1205,0;.8675,-1.5027,0;1.735,0,0;-4.3517,-4.4912,0;-3.4908,-5.9976,0;-3.4789,-3.9924,0;-2.6181,-5.4988,0;-4.3197,-7.9002,0;-5.9467,-7.2981,0;-4.6686,-8.8428,0;-6.2955,-8.2407,0;-4.3532,-5.4912,0;5.0036,3.1205,0;5.9977,2.1146,0;-6.0053,-9.9556,0;1.7365,-4.013,0;4.9977,2.1205,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-2.6077,-4.4937,0;-4.9605,-7.1325,0;-5.6582,-9.0177,0;.8675,-2.5027,0;2.6025,.4974,0;5.9918,1.1146,0;3.9919,1.1264,0;.869,-4.5104,0;4.9918,1.1205,0;4.9711,-2.3898,0;6.2757,-1.6506,0;-2.1659,-2.7462,0;3.6754,-1.6353,0;-.8668,-1.9975,0;6.2856,-.1461,0;-.8734,-5.0027,0;-.4337,.2487,0;-4.8443,-4.5768,0;-4.5211,-4.0208,0;-3.1715,-6.3823,0;-3.8146,-6.3785,0;-3.7994,-3.6086,0;-3.1574,-3.6096,0;-2.125,-5.4161,0;-2.4501,-5.9697,0;-3.997,-7.5183,0;-3.8879,-8.1521,0;-6.4386,-7.2082,0;-5.9431,-6.7981,0;-4.1765,-8.9313,0;-4.6693,-9.3428,0;-6.6205,-8.6208,0;-6.7267,-7.9876,0;-4.8453,-5.4027,0;5.5036,3.1175,0;4.5036,3.1234,0;5.0066,3.6205,0;5.9948,1.6146,0;6.0007,2.6146,0;6.4977,2.1117,0;-5.5363,-10.1291,0;-6.4742,-9.782,0;-6.1788,-10.4245,0;1.4878,-3.5792,0;1.9852,-4.4467,0;2.1702,-3.7642,0;4.4977,2.1235,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates DB12729_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12729_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12729_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12729_p0.sdf

Formula	C₂₉H₄₀N₈O₃S
MW	580.75
InChIKey	MGGBYMDAPCCKCT-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.13
logP	4.9333
PSA	124.2
MR	173.106
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.30403
PM7_Total_Energy_ev	-6652.34299
PM7_Electronic_Energy_ev	-67788.32637
PM7_Dipole_Debye	10.00589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.89
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	578.74
PM7_COSMO_Volue_cubic_ang	694.76
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	7.89
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	2.57138140311804
OPENEYE_Name	~{N}2-(2-isopropylsulfonylphenyl)-~{N}4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-1,3,5-triazine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)S(=O)(=O)C(C)C
Canonical_SMILES	COc1cc(ccc1Nc1ncnc(n1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N1CCN(CC1)C
InChI	1/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)/f/h32-33H
InChI_3D	1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
AuxInfo	1/1/N:25,26,27,28,1,2,4,6,3,5,16,17,18,19,22,23,20,21,7,8,29,24,9,10,11,12,13,14,15,30,31,36,37,32,35,33,34,38,39,40,41/E:(1,2)(11,12)(13,14)(15,16)(17,18)(38,39)/F:m/E:m/CRV:41.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3d7;s5;d4;s7d10;d6s11;;;;;s16;s17;;;s20;s21;s16s17;;;;;s25s26;d8s14;s8d15;d14s15;s9s18s19;s20s21s24;s22s23s27;s10s14;s11s15;;;s12s28;s13s29d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s36;s37;/rC:4.9741,-1.8898,0;5.8445,-1.3974,0;-1.7336,-2.9975,0;4.1095,-1.3872,0;-.8676,-2.4975,0;5.8504,-.3923,0;-.8705,-4.5027,0;;-1.7395,-3.9975,0;.0015,-3.0027,0;4.1155,-.382,0;.0044,-4.0078,0;4.9859,.1205,0;.8675,-1.5027,0;1.735,0,0;-4.3517,-4.4912,0;-3.4908,-5.9976,0;-3.4789,-3.9924,0;-2.6181,-5.4988,0;-4.3197,-7.9002,0;-5.9467,-7.2981,0;-4.6686,-8.8428,0;-6.2955,-8.2407,0;-4.3532,-5.4912,0;5.0036,3.1205,0;5.9977,2.1146,0;-6.0053,-9.9556,0;1.7365,-4.013,0;4.9977,2.1205,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-2.6077,-4.4937,0;-4.9605,-7.1325,0;-5.6582,-9.0177,0;.8675,-2.5027,0;2.6025,.4974,0;5.9918,1.1146,0;3.9919,1.1264,0;.869,-4.5104,0;4.9918,1.1205,0;4.9711,-2.3898,0;6.2757,-1.6506,0;-2.1659,-2.7462,0;3.6754,-1.6353,0;-.8668,-1.9975,0;6.2856,-.1461,0;-.8734,-5.0027,0;-.4337,.2487,0;-4.8443,-4.5768,0;-4.5211,-4.0208,0;-3.1715,-6.3823,0;-3.8146,-6.3785,0;-3.7994,-3.6086,0;-3.1574,-3.6096,0;-2.125,-5.4161,0;-2.4501,-5.9697,0;-3.997,-7.5183,0;-3.8879,-8.1521,0;-6.4386,-7.2082,0;-5.9431,-6.7981,0;-4.1765,-8.9313,0;-4.6693,-9.3428,0;-6.6205,-8.6208,0;-6.7267,-7.9876,0;-4.8453,-5.4027,0;5.5036,3.1175,0;4.5036,3.1234,0;5.0066,3.6205,0;5.9948,1.6146,0;6.0007,2.6146,0;6.4977,2.1117,0;-5.5363,-10.1291,0;-6.4742,-9.782,0;-6.1788,-10.4245,0;1.4878,-3.5792,0;1.9852,-4.4467,0;2.1702,-3.7642,0;4.4977,2.1235,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	DB12729_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12729_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12729_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12729_p0.sdf