CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16580_p7 (13046)

Formula C₂₆H₃₃N₆O

MW 445.59

InChIKey SNFVHLQYHFQOEP-XGQFEKEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.1349

PSA 93.51

MR 137.167

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.89391

PM7_Total_Energy_ev -5044.56331

PM7_Electronic_Energy_ev -47661.32735

PM7_Dipole_Debye 31.17313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.542

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 468.54

PM7_COSMO_Volue_cubic_ang 558.24

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 10.542

PM7_Energy_Gap_ev 6.645

PM7_Global_Hardness_ev 3.3225

PM7_Global_Softness_ev 0.3009781790820166

PM7_Chemical_Potential_ev -7.2195

PM7_Electronigativity_ev 7.2195

PM7_Back_Donation_Energy_ev -0.830625

PM7_Electrophilicity_ev 7.843668961625283

OPENEYE_Name 2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-isopropyl-1~{H}-indol-5-yl]piperidin-1-ium-1-yl]acetamide

SMILES c1cc2c(cc1C3CC[NH+](CC3)CC(=O)N)c(c([nH]2)c4cn5c(c(c4C)C)ncn5)C(C)C

Canonical_SMILES NC(=O)C[N@@H+]1CC[C@H](CC1)c1ccc2c(c1)c(C(C)C)c([nH]2)c1cn2ncnc2c(c1C)C

InChI 1/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)/p+1/fC26H33N6O/h31H,27H2/q+1

InChI_3D 1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)/p+1

AuxInfo 1/1/N:23,24,22,21,1,2,16,17,18,19,3,11,25,4,26,14,13,20,6,5,12,8,15,7,9,10,32,27,28,29,31,30,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d7;;;s9d11;s10;s12d13;;;;s16;s17;s6s16s17;s13;s14;;;s15;s7s23s24;s4d10;d4;s8s9;s10s11s28;s18s19s25;s15;d15;s1;s2;s3;s4;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s32;s32;s31;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;7.3868,-.6952,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;6.2927,.5125,0;4.7862,-.37,0;4.2858,.5024,0;5.7868,1.3751,0;4.7861,1.3749,0;-4.5846,-4.1381,0;-2.4995,-1.0485,0;-.8689,-1.6411,0;-2.8429,-1.9932,0;-1.2122,-2.5858,0;-1.5143,-.8772,0;6.2837,2.2428,0;4.2848,2.2401,0;2.0517,-1.5725,0;3.3117,-2.2146,0;-3.7178,-3.6394,0;3.0028,-1.2636,0;7.2785,.3061,0;6.468,-1.1074,0;2.6938,1.3169,0;5.7918,-.3612,0;-2.201,-2.7667,0;-5.4499,-3.6368,0;-4.5861,-5.1381,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.8205,-.9439,0;4.5374,-.8038,0;-2.4988,-.5485,0;-2.9919,-.9614,0;-.4355,-1.8905,0;-.5484,-1.2573,0;-3.2755,-1.7426,0;-3.1656,-2.3751,0;-1.21,-3.0858,0;-.7196,-2.6714,0;-1.6851,-.4073,0;6.7176,1.9944,0;5.8498,2.4913,0;6.5322,2.6767,0;3.8521,1.9895,0;4.7174,2.4908,0;4.0341,2.6728,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;-3.4685,-4.0728,0;-3.9672,-3.206,0;3.4783,-1.1091,0;2.8483,1.7924,0;-5.4491,-3.1368,0;-5.8833,-3.8862,0;-2.0288,-3.2361,0;

Duplicates DB16580_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p7.sdf

Formula	C₂₆H₃₃N₆O
MW	445.59
InChIKey	SNFVHLQYHFQOEP-XGQFEKEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.1349
PSA	93.51
MR	137.167
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.89391
PM7_Total_Energy_ev	-5044.56331
PM7_Electronic_Energy_ev	-47661.32735
PM7_Dipole_Debye	31.17313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.542
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	468.54
PM7_COSMO_Volue_cubic_ang	558.24
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	10.542
PM7_Energy_Gap_ev	6.645
PM7_Global_Hardness_ev	3.3225
PM7_Global_Softness_ev	0.3009781790820166
PM7_Chemical_Potential_ev	-7.2195
PM7_Electronigativity_ev	7.2195
PM7_Back_Donation_Energy_ev	-0.830625
PM7_Electrophilicity_ev	7.843668961625283
OPENEYE_Name	2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-isopropyl-1~{H}-indol-5-yl]piperidin-1-ium-1-yl]acetamide
SMILES	c1cc2c(cc1C3CC[NH+](CC3)CC(=O)N)c(c([nH]2)c4cn5c(c(c4C)C)ncn5)C(C)C
Canonical_SMILES	NC(=O)C[N@@H+]1CC[C@H](CC1)c1ccc2c(c1)c(C(C)C)c([nH]2)c1cn2ncnc2c(c1C)C
InChI	1/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)/p+1/fC26H33N6O/h31H,27H2/q+1
InChI_3D	1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)/p+1
AuxInfo	1/1/N:23,24,22,21,1,2,16,17,18,19,3,11,25,4,26,14,13,20,6,5,12,8,15,7,9,10,32,27,28,29,31,30,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d7;;;s9d11;s10;s12d13;;;;s16;s17;s6s16s17;s13;s14;;;s15;s7s23s24;s4d10;d4;s8s9;s10s11s28;s18s19s25;s15;d15;s1;s2;s3;s4;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s32;s32;s31;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;7.3868,-.6952,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;6.2927,.5125,0;4.7862,-.37,0;4.2858,.5024,0;5.7868,1.3751,0;4.7861,1.3749,0;-4.5846,-4.1381,0;-2.4995,-1.0485,0;-.8689,-1.6411,0;-2.8429,-1.9932,0;-1.2122,-2.5858,0;-1.5143,-.8772,0;6.2837,2.2428,0;4.2848,2.2401,0;2.0517,-1.5725,0;3.3117,-2.2146,0;-3.7178,-3.6394,0;3.0028,-1.2636,0;7.2785,.3061,0;6.468,-1.1074,0;2.6938,1.3169,0;5.7918,-.3612,0;-2.201,-2.7667,0;-5.4499,-3.6368,0;-4.5861,-5.1381,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.8205,-.9439,0;4.5374,-.8038,0;-2.4988,-.5485,0;-2.9919,-.9614,0;-.4355,-1.8905,0;-.5484,-1.2573,0;-3.2755,-1.7426,0;-3.1656,-2.3751,0;-1.21,-3.0858,0;-.7196,-2.6714,0;-1.6851,-.4073,0;6.7176,1.9944,0;5.8498,2.4913,0;6.5322,2.6767,0;3.8521,1.9895,0;4.7174,2.4908,0;4.0341,2.6728,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;-3.4685,-4.0728,0;-3.9672,-3.206,0;3.4783,-1.1091,0;2.8483,1.7924,0;-5.4491,-3.1368,0;-5.8833,-3.8862,0;-2.0288,-3.2361,0;
Duplicates	DB16580_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p7.sdf