CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15106_p7 (12242)

Formula C₂₄H₂₉N₆O₃S

MW 481.59

InChIKey TTZSNFLLYPYKIL-OHEFUFFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.9108

PSA 121.82

MR 135.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.45314

PM7_Total_Energy_ev -5511.52216

PM7_Electronic_Energy_ev -53687.6569

PM7_Dipole_Debye 21.92352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.636

PM7_LUMO_Energy_ev -3.299

PM7_COSMO_Area_square_ang 443.98

PM7_COSMO_Volue_cubic_ang 575.53

PM7_Electron_Affinity_ev 3.299

PM7_Ionization_Energy_ev 10.636

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -6.9675

PM7_Electronigativity_ev 6.9675

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 6.616608457135069

OPENEYE_Name dimethyl-[2-[[3-[[4-[(2-methyl-1~{H}-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methylsulfonylamino]ethyl]ammonium

SMILES c1cc(cc(c1)Nc2nccc(n2)Oc3ccc4c(c3)cc([nH]4)C)CS(=O)(=O)NCC[NH+](C)C

Canonical_SMILES Cc1cc2c([nH]1)ccc(c2)Oc1ccnc(n1)Nc1cccc(c1)CS(=O)(=O)NCC[NH+](C)C

InChI 1/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)/p+1/fC24H29N6O3S/h28,30H/q+1

InChI_3D 1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)/p+1

AuxInfo 1/1/N:19,20,21,1,2,4,5,3,6,10,23,24,8,9,7,22,16,12,11,14,15,13,17,18,25,29,27,28,26,30,31,32,33,34/E:(2,3)(31,32)/F:m/E:m/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s7s8;s2d9;s3d11;d4s9;s5d7;d8;s6;;s16;;;s12;;s23;s10d18;d17s18;s13s16;s14s18;s23;s20s21s24;;;s15s17;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/rC:-4.3354,-1.4937,0;-5.2007,-1.995,0;.868,1.5138,0;-3.4656,-1.9976,0;0,1.0058,0;.0043,-1.9976,0;.868,-.4978,0;2.6938,-.3125,0;-4.3353,-3.4989,0;.0057,-3.0027,0;1.736,-.0012,0;-5.2051,-2.995,0;1.736,1.0058,0;-3.4611,-3.0027,0;;3.2858,.5023,0;-.8639,-1.5013,0;-1.7291,-3.0052,0;4.2858,.5024,0;-8.8125,-6.2166,0;-10.1796,-6.5787,0;-6.0726,-3.4925,0;-8.6721,-3.985,0;-9.1746,-4.8495,0;-.861,-3.5114,0;-1.7305,-2.0001,0;2.6938,1.3169,0;-2.5958,-3.504,0;-7.8075,-4.4875,0;-9.6771,-5.7141,0;-6.4425,-4.8575,0;-7.4375,-3.1225,0;-.8653,-.5013,0;-6.94,-3.99,0;-4.3354,-.9937,0;-5.6334,-1.7444,0;.868,2.0138,0;-3.033,-1.7469,0;-.4337,1.2545,0;.4366,-1.7464,0;.8677,-.9978,0;2.8483,-.788,0;-4.3375,-3.9989,0;.4398,-3.2508,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-8.5612,-5.7843,0;-9.0638,-6.6489,0;-8.3802,-6.4679,0;-9.7473,-6.8299,0;-10.6119,-6.3274,0;-10.4308,-7.011,0;-5.8238,-3.9262,0;-6.3213,-3.0588,0;-9.1044,-3.7337,0;-8.4208,-3.5527,0;-8.7423,-5.1008,0;-9.6069,-4.5983,0;2.8483,1.7924,0;-2.5966,-4.004,0;-7.8089,-4.9875,0;-10.1094,-5.4629,0;

Duplicates DB15106_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p7.sdf

Formula	C₂₄H₂₉N₆O₃S
MW	481.59
InChIKey	TTZSNFLLYPYKIL-OHEFUFFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.9108
PSA	121.82
MR	135.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.45314
PM7_Total_Energy_ev	-5511.52216
PM7_Electronic_Energy_ev	-53687.6569
PM7_Dipole_Debye	21.92352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.636
PM7_LUMO_Energy_ev	-3.299
PM7_COSMO_Area_square_ang	443.98
PM7_COSMO_Volue_cubic_ang	575.53
PM7_Electron_Affinity_ev	3.299
PM7_Ionization_Energy_ev	10.636
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-6.9675
PM7_Electronigativity_ev	6.9675
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	6.616608457135069
OPENEYE_Name	dimethyl-[2-[[3-[[4-[(2-methyl-1~{H}-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methylsulfonylamino]ethyl]ammonium
SMILES	c1cc(cc(c1)Nc2nccc(n2)Oc3ccc4c(c3)cc([nH]4)C)CS(=O)(=O)NCC[NH+](C)C
Canonical_SMILES	Cc1cc2c([nH]1)ccc(c2)Oc1ccnc(n1)Nc1cccc(c1)CS(=O)(=O)NCC[NH+](C)C
InChI	1/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)/p+1/fC24H29N6O3S/h28,30H/q+1
InChI_3D	1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)/p+1
AuxInfo	1/1/N:19,20,21,1,2,4,5,3,6,10,23,24,8,9,7,22,16,12,11,14,15,13,17,18,25,29,27,28,26,30,31,32,33,34/E:(2,3)(31,32)/F:m/E:m/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s7s8;s2d9;s3d11;d4s9;s5d7;d8;s6;;s16;;;s12;;s23;s10d18;d17s18;s13s16;s14s18;s23;s20s21s24;;;s15s17;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/rC:-4.3354,-1.4937,0;-5.2007,-1.995,0;.868,1.5138,0;-3.4656,-1.9976,0;0,1.0058,0;.0043,-1.9976,0;.868,-.4978,0;2.6938,-.3125,0;-4.3353,-3.4989,0;.0057,-3.0027,0;1.736,-.0012,0;-5.2051,-2.995,0;1.736,1.0058,0;-3.4611,-3.0027,0;;3.2858,.5023,0;-.8639,-1.5013,0;-1.7291,-3.0052,0;4.2858,.5024,0;-8.8125,-6.2166,0;-10.1796,-6.5787,0;-6.0726,-3.4925,0;-8.6721,-3.985,0;-9.1746,-4.8495,0;-.861,-3.5114,0;-1.7305,-2.0001,0;2.6938,1.3169,0;-2.5958,-3.504,0;-7.8075,-4.4875,0;-9.6771,-5.7141,0;-6.4425,-4.8575,0;-7.4375,-3.1225,0;-.8653,-.5013,0;-6.94,-3.99,0;-4.3354,-.9937,0;-5.6334,-1.7444,0;.868,2.0138,0;-3.033,-1.7469,0;-.4337,1.2545,0;.4366,-1.7464,0;.8677,-.9978,0;2.8483,-.788,0;-4.3375,-3.9989,0;.4398,-3.2508,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-8.5612,-5.7843,0;-9.0638,-6.6489,0;-8.3802,-6.4679,0;-9.7473,-6.8299,0;-10.6119,-6.3274,0;-10.4308,-7.011,0;-5.8238,-3.9262,0;-6.3213,-3.0588,0;-9.1044,-3.7337,0;-8.4208,-3.5527,0;-8.7423,-5.1008,0;-9.6069,-4.5983,0;2.8483,1.7924,0;-2.5966,-4.004,0;-7.8089,-4.9875,0;-10.1094,-5.4629,0;
Duplicates	DB15106_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15106_p7.sdf