CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00275_t0 (231)

Formula C₂₄H₂₆N₆O₃

MW 446.51

InChIKey VTRAEEWXHOVJFV-NEQLIHFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.6566

PSA 129.81

MR 123.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.74286

PM7_Total_Energy_ev -5300.23174

PM7_Electronic_Energy_ev -49202.7468

PM7_Dipole_Debye 6.05075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 429.29

PM7_COSMO_Volue_cubic_ang 539.51

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.3531909660107333

OPENEYE_Name 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCC)C(C)(C)O)C(=O)O)c4nnn[nH]4

Canonical_SMILES CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O)C(O)(C)C

InChI 1/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)/f/h26,31H

InChI_3D 1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

AuxInfo 1/1/N:18,19,20,23,1,2,22,3,4,7,8,5,6,21,12,9,10,11,16,13,14,15,17,24,25,26,29,27,28,30,31,32,33/E:(2,3)(10,11)(12,13)(26,27)(28,29)(31,32)/F:18,19,20,23,1,2,22,3,4,7,8,5,6,21,12,9,10,11,16,13,14,15,17,24,25,29,26,28,27,30,32,31,33/E:(2,3)(10,11)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;s13;;;;s12;s16;s18s22;s14s19s20;s14d16;d15;s26;d27;s15s28;s13s16s21;d17;s17;s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s32;s33;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;2.5378,6.3563,0;1.6196,0,0;-.9512,.3087,0;3.1866,-1.5952,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.6438,5.3619,0;3.6242,5.1576,0;4.1236,6.0259,0;3.4487,6.7701,0;.8072,.5907,0;-1.6941,-.3608,0;-1.1595,1.2867,0;-1.0906,-1.1713,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.3546,-.4898,0;2.4031,-.7976,0;3.5499,7.2598,0;-1.6351,1.441,0;-1.5476,-1.374,0;

Duplicates DB00275_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00275_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00275_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00275_t0.sdf

Formula	C₂₄H₂₆N₆O₃
MW	446.51
InChIKey	VTRAEEWXHOVJFV-NEQLIHFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.6566
PSA	129.81
MR	123.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.74286
PM7_Total_Energy_ev	-5300.23174
PM7_Electronic_Energy_ev	-49202.7468
PM7_Dipole_Debye	6.05075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	429.29
PM7_COSMO_Volue_cubic_ang	539.51
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.3531909660107333
OPENEYE_Name	5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCC)C(C)(C)O)C(=O)O)c4nnn[nH]4
Canonical_SMILES	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O)C(O)(C)C
InChI	1/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)/f/h26,31H
InChI_3D	1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)
AuxInfo	1/1/N:18,19,20,23,1,2,22,3,4,7,8,5,6,21,12,9,10,11,16,13,14,15,17,24,25,26,29,27,28,30,31,32,33/E:(2,3)(10,11)(12,13)(26,27)(28,29)(31,32)/F:18,19,20,23,1,2,22,3,4,7,8,5,6,21,12,9,10,11,16,13,14,15,17,24,25,29,26,28,27,30,32,31,33/E:(2,3)(10,11)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;s13;;;;s12;s16;s18s22;s14s19s20;s14d16;d15;s26;d27;s15s28;s13s16s21;d17;s17;s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s32;s33;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;2.5378,6.3563,0;1.6196,0,0;-.9512,.3087,0;3.1866,-1.5952,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;2.8788,-.6437,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.6438,5.3619,0;3.6242,5.1576,0;4.1236,6.0259,0;3.4487,6.7701,0;.8072,.5907,0;-1.6941,-.3608,0;-1.1595,1.2867,0;-1.0906,-1.1713,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.3546,-.4898,0;2.4031,-.7976,0;3.5499,7.2598,0;-1.6351,1.441,0;-1.5476,-1.374,0;
Duplicates	DB00275_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00275_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00275_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00275_t0.sdf