CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177844_p0 (94090)

Formula C₂₂H₃₀N₆O₃S

MW 458.58

InChIKey WRZVGHXUPBWIOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.2451

PSA 111.83

MR 132.28

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.86572

PM7_Total_Energy_ev -5285.23411

PM7_Electronic_Energy_ev -50477.68378

PM7_Dipole_Debye 9.74436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 423.15

PM7_COSMO_Volue_cubic_ang 561.8

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.5152418731157424

OPENEYE_Name 1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1~{H}-indol-5-yl]-~{N}-methyl-methanesulfonamide

SMILES c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CCCN3CCN(CC3)c4c(cncn4)OC

Canonical_SMILES COc1cncnc1N1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)NC

InChI 1/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3

InChI_3D 1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3

AuxInfo 1/0/N:17,18,21,19,1,2,22,15,16,13,14,3,5,4,20,6,8,9,7,10,11,12,28,23,25,24,27,26,29,30,31,32/E:(8,9)(10,11)(29,30)/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d5s7;s2d7;d4;s11;;;s13;s14;;;s9;s8;s19;s21;s4d6;s6d12;s5s10;s12s13s14;s15s16s22;s17;;;s11s18;s20s28d29d30;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.149,-8.1409,0;3.2858,.5023,0;4.4991,-8.6769,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;5.8384,-7.185,0;4.8597,-6.9797,0;5.222,-5.2874,0;3.5721,-5.8234,0;4.9114,-4.3315,0;3.2615,-4.8675,0;-3.4627,-1.005,0;7.485,-6.6475,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.4808,-8.8915,0;4.1885,-7.721,0;2.6938,1.3169,0;4.5508,-6.0286,0;3.9297,-4.1168,0;-2.5959,-1.5038,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;6.5066,-6.4409,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.6384,-8.2434,0;3.7858,.5023,0;4.1634,-9.0475,0;5.5291,-5.682,0;5.6637,-5.0531,0;3.077,-5.8934,0;3.5555,-6.3231,0;5.4067,-4.2628,0;4.9308,-3.8318,0;2.9522,-4.4746,0;2.8205,-5.103,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;7.3817,-7.1367,0;7.5883,-6.1583,0;7.9742,-6.7508,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;-2.5952,-2.0038,0;

Duplicates ChEBI177844_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p0.sdf

Formula	C₂₂H₃₀N₆O₃S
MW	458.58
InChIKey	WRZVGHXUPBWIOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.2451
PSA	111.83
MR	132.28
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.86572
PM7_Total_Energy_ev	-5285.23411
PM7_Electronic_Energy_ev	-50477.68378
PM7_Dipole_Debye	9.74436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	423.15
PM7_COSMO_Volue_cubic_ang	561.8
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.5152418731157424
OPENEYE_Name	1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1~{H}-indol-5-yl]-~{N}-methyl-methanesulfonamide
SMILES	c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CCCN3CCN(CC3)c4c(cncn4)OC
Canonical_SMILES	COc1cncnc1N1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)NC
InChI	1/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
InChI_3D	1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
AuxInfo	1/0/N:17,18,21,19,1,2,22,15,16,13,14,3,5,4,20,6,8,9,7,10,11,12,28,23,25,24,27,26,29,30,31,32/E:(8,9)(10,11)(29,30)/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d5s7;s2d7;d4;s11;;;s13;s14;;;s9;s8;s19;s21;s4d6;s6d12;s5s10;s12s13s14;s15s16s22;s17;;;s11s18;s20s28d29d30;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.149,-8.1409,0;3.2858,.5023,0;4.4991,-8.6769,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;5.8384,-7.185,0;4.8597,-6.9797,0;5.222,-5.2874,0;3.5721,-5.8234,0;4.9114,-4.3315,0;3.2615,-4.8675,0;-3.4627,-1.005,0;7.485,-6.6475,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.4808,-8.8915,0;4.1885,-7.721,0;2.6938,1.3169,0;4.5508,-6.0286,0;3.9297,-4.1168,0;-2.5959,-1.5038,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;6.5066,-6.4409,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.6384,-8.2434,0;3.7858,.5023,0;4.1634,-9.0475,0;5.5291,-5.682,0;5.6637,-5.0531,0;3.077,-5.8934,0;3.5555,-6.3231,0;5.4067,-4.2628,0;4.9308,-3.8318,0;2.9522,-4.4746,0;2.8205,-5.103,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;7.3817,-7.1367,0;7.5883,-6.1583,0;7.9742,-6.7508,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;-2.5952,-2.0038,0;
Duplicates	ChEBI177844_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p0.sdf