CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177844_p7 (94091)

Formula C₂₂H₃₁N₆O₃S

MW 459.59

InChIKey WRZVGHXUPBWIOO-LZKWKJJNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.4593

PSA 113.03

MR 133.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.70228

PM7_Total_Energy_ev -5292.90081

PM7_Electronic_Energy_ev -51685.07108

PM7_Dipole_Debye 13.23809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.302

PM7_LUMO_Energy_ev -3.299

PM7_COSMO_Area_square_ang 421

PM7_COSMO_Volue_cubic_ang 559.53

PM7_Electron_Affinity_ev 3.299

PM7_Ionization_Energy_ev 11.302

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -7.3005

PM7_Electronigativity_ev 7.3005

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 6.659665156816194

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

SMILES c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CCC[NH+]3CCN(CC3)c4c(cncn4)OC

Canonical_SMILES COc1cncnc1N1CC[NH+](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/p+1/fC22H31N6O3S/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.9839,-10.0324,0;3.2858,.5023,0;1.3767,-9.3793,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;3.3622,-9.1012,0;2.7459,-8.3137,0;2.7884,-5.9049,0;4.3956,-6.5579,0;3.1668,-4.9737,0;4.774,-5.6268,0;-3.4627,-1.005,0;4.9678,-9.751,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;3.6207,-3.1657,0;1.9892,-10.176,0;1.755,-8.4482,0;2.6938,1.3169,0;3.4047,-6.6924,0;4.1614,-4.8301,0;-2.5959,-1.5038,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;4.3526,-8.9626,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.292,-10.4261,0;3.7858,.5023,0;.8812,-9.4465,0;2.4538,-6.2764,0;2.3647,-5.6395,0;4.8844,-6.6633,0;4.3762,-7.0576,0;2.6777,-4.8698,0;3.1833,-4.474,0;5.1107,-5.2572,0;5.1969,-5.8934,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;4.5736,-10.0586,0;5.3619,-9.4434,0;5.2754,-10.1452,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;-2.5952,-2.0038,0;4.6038,-4.5971,0;

Duplicates ChEBI177844_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p7.sdf

Formula	C₂₂H₃₁N₆O₃S
MW	459.59
InChIKey	WRZVGHXUPBWIOO-LZKWKJJNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.4593
PSA	113.03
MR	133.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.70228
PM7_Total_Energy_ev	-5292.90081
PM7_Electronic_Energy_ev	-51685.07108
PM7_Dipole_Debye	13.23809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.302
PM7_LUMO_Energy_ev	-3.299
PM7_COSMO_Area_square_ang	421
PM7_COSMO_Volue_cubic_ang	559.53
PM7_Electron_Affinity_ev	3.299
PM7_Ionization_Energy_ev	11.302
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-7.3005
PM7_Electronigativity_ev	7.3005
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	6.659665156816194
OPENEYE_Name	1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-ium-1-yl]propyl]-1~{H}-indol-5-yl]-~{N}-methyl-methanesulfonamide
SMILES	c1cc2c(cc1CS(=O)(=O)NC)c(c[nH]2)CCC[NH+]3CCN(CC3)c4c(cncn4)OC
Canonical_SMILES	COc1cncnc1N1CC[NH+](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/p+1/fC22H31N6O3S/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.9839,-10.0324,0;3.2858,.5023,0;1.3767,-9.3793,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;3.3622,-9.1012,0;2.7459,-8.3137,0;2.7884,-5.9049,0;4.3956,-6.5579,0;3.1668,-4.9737,0;4.774,-5.6268,0;-3.4627,-1.005,0;4.9678,-9.751,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;3.6207,-3.1657,0;1.9892,-10.176,0;1.755,-8.4482,0;2.6938,1.3169,0;3.4047,-6.6924,0;4.1614,-4.8301,0;-2.5959,-1.5038,0;-1.2294,-1.8678,0;-2.2319,-.1372,0;4.3526,-8.9626,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.292,-10.4261,0;3.7858,.5023,0;.8812,-9.4465,0;2.4538,-6.2764,0;2.3647,-5.6395,0;4.8844,-6.6633,0;4.3762,-7.0576,0;2.6777,-4.8698,0;3.1833,-4.474,0;5.1107,-5.2572,0;5.1969,-5.8934,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;4.5736,-10.0586,0;5.3619,-9.4434,0;5.2754,-10.1452,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;-2.5952,-2.0038,0;4.6038,-4.5971,0;
Duplicates	ChEBI177844_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177844_p7.sdf