CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16580_p0 (13045)

Formula C₂₆H₃₂N₆O

MW 444.58

InChIKey SNFVHLQYHFQOEP-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.9207

PSA 92.31

MR 136.204

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.07745

PM7_Total_Energy_ev -5037.10733

PM7_Electronic_Energy_ev -47124.79788

PM7_Dipole_Debye 7.25727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 466.8

PM7_COSMO_Volue_cubic_ang 556.3

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.7655379105063456

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]-1-piperidyl]acetamide

SMILES c1cc2c(cc1C3CCN(CC3)CC(=O)N)c(c([nH]2)c4cn5c(c(c4C)C)ncn5)C(C)C

Canonical_SMILES NC(=O)CN1CCC(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)/f/h27H2

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.4654,-.1903,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;6.2837,2.2428,0;4.2848,2.2401,0;2.0517,-1.5725,0;3.3117,-2.2146,0;-4.4802,-.3616,0;3.0028,-1.2636,0;7.2785,.3061,0;6.468,-1.1074,0;2.6938,1.3169,0;5.7918,-.3612,0;-3.495,-.5329,0;-6.1064,-.9579,0;-5.8097,.7485,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.8205,-.9439,0;4.5374,-.8038,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;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;-4.5658,-.8542,0;-4.3946,.131,0;3.4783,-1.1091,0;2.8483,1.7924,0;-5.9342,-1.4274,0;-6.599,-.8723,0;

Duplicates DB16580_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p0.sdf

Formula	C₂₆H₃₂N₆O
MW	444.58
InChIKey	SNFVHLQYHFQOEP-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.9207
PSA	92.31
MR	136.204
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.07745
PM7_Total_Energy_ev	-5037.10733
PM7_Electronic_Energy_ev	-47124.79788
PM7_Dipole_Debye	7.25727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	466.8
PM7_COSMO_Volue_cubic_ang	556.3
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.7655379105063456
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]-1-piperidyl]acetamide
SMILES	c1cc2c(cc1C3CCN(CC3)CC(=O)N)c(c([nH]2)c4cn5c(c(c4C)C)ncn5)C(C)C
Canonical_SMILES	NC(=O)CN1CCC(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)/f/h27H2
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.4654,-.1903,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;6.2837,2.2428,0;4.2848,2.2401,0;2.0517,-1.5725,0;3.3117,-2.2146,0;-4.4802,-.3616,0;3.0028,-1.2636,0;7.2785,.3061,0;6.468,-1.1074,0;2.6938,1.3169,0;5.7918,-.3612,0;-3.495,-.5329,0;-6.1064,-.9579,0;-5.8097,.7485,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.8205,-.9439,0;4.5374,-.8038,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;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;-4.5658,-.8542,0;-4.3946,.131,0;3.4783,-1.1091,0;2.8483,1.7924,0;-5.9342,-1.4274,0;-6.599,-.8723,0;
Duplicates	DB16580_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16580_p0.sdf