CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3347_t0 (1193)

Formula C₂₄H₂₀N₆O₃

MW 440.46

InChIKey HTQMVQVXFRQIKW-NEQLIHFBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.0286

PSA 118.81

MR 122.348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.41356

PM7_Total_Energy_ev -5217.87492

PM7_Electronic_Energy_ev -46782.31551

PM7_Dipole_Debye 5.64285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 411.02

PM7_COSMO_Volue_cubic_ang 513.35

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.224516625310174

OPENEYE_Name 2-ethoxy-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c4c(cccc4nc3OCC)C(=O)O)c5nnn[nH]5

Canonical_SMILES CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(ccc2)C(=O)O

InChI 1/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/f/h26,31H

InChI_3D 1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

AuxInfo 1/1/N:22,24,1,2,3,4,5,8,11,9,10,6,7,23,16,12,13,14,15,17,18,19,21,20,25,26,29,27,28,30,31,32,33/E:(10,11)(12,13)(26,27)(28,29)(31,32)/F:22,24,1,2,3,4,5,8,11,9,10,6,7,23,16,12,13,14,15,17,18,19,21,20,25,29,26,28,27,30,32,31,33/E:(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d6;s7;s3;s6d7;d4s12;d5s13;s8;s9d10;d11;d15s17;s14;;s15;;s16;s22;s17d20;d19;s26;d27;s19s28;s18s20s23;d21;s21;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s29;s32;/rC:4.3401,9.2046,0;5.317,9.4182,0;;4.0311,8.2535,0;5.9918,8.6732,0;4.8363,5.1029,0;3.1862,5.6391,0;0,1.0058,0;4.5256,4.1469,0;2.8756,4.6831,0;.868,-.4979,0;4.165,5.8442,0;4.7058,7.5085,0;5.6896,7.7145,0;.868,1.5137,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;6.3609,6.9733,0;3.2858,.5022,0;.868,2.5137,0;5.2859,-1.2297,0;3.2346,2.9811,0;4.7858,-.3637,0;2.6938,-.3126,0;6.1528,5.9952,0;7.0214,5.4966,0;7.7657,6.1669,0;7.3553,7.0839,0;2.6938,1.3168,0;1.734,3.0137,0;.002,3.0137,0;4.2858,.5023,0;4.0044,9.5752,0;5.4695,9.8944,0;-.4327,-.2506,0;3.5421,8.1489,0;6.4803,8.78,0;5.3252,5.2076,0;2.8522,6.0112,0;-.4337,1.2545,0;4.8613,3.7763,0;2.3862,4.5806,0;.8677,-.9979,0;4.8529,-1.4798,0;5.7189,-.9797,0;5.5359,-1.6627,0;3.7102,2.8266,0;2.7591,3.1357,0;5.2188,-.1137,0;4.3529,-.6138,0;7.6035,7.5179,0;.002,3.5137,0;

Duplicates ChEBI3347_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3347_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3347_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3347_t0.sdf

Formula	C₂₄H₂₀N₆O₃
MW	440.46
InChIKey	HTQMVQVXFRQIKW-NEQLIHFBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.0286
PSA	118.81
MR	122.348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.41356
PM7_Total_Energy_ev	-5217.87492
PM7_Electronic_Energy_ev	-46782.31551
PM7_Dipole_Debye	5.64285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	411.02
PM7_COSMO_Volue_cubic_ang	513.35
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.224516625310174
OPENEYE_Name	2-ethoxy-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c4c(cccc4nc3OCC)C(=O)O)c5nnn[nH]5
Canonical_SMILES	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(ccc2)C(=O)O
InChI	1/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/f/h26,31H
InChI_3D	1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
AuxInfo	1/1/N:22,24,1,2,3,4,5,8,11,9,10,6,7,23,16,12,13,14,15,17,18,19,21,20,25,26,29,27,28,30,31,32,33/E:(10,11)(12,13)(26,27)(28,29)(31,32)/F:22,24,1,2,3,4,5,8,11,9,10,6,7,23,16,12,13,14,15,17,18,19,21,20,25,29,26,28,27,30,32,31,33/E:(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d6;s7;s3;s6d7;d4s12;d5s13;s8;s9d10;d11;d15s17;s14;;s15;;s16;s22;s17d20;d19;s26;d27;s19s28;s18s20s23;d21;s21;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s29;s32;/rC:4.3401,9.2046,0;5.317,9.4182,0;;4.0311,8.2535,0;5.9918,8.6732,0;4.8363,5.1029,0;3.1862,5.6391,0;0,1.0058,0;4.5256,4.1469,0;2.8756,4.6831,0;.868,-.4979,0;4.165,5.8442,0;4.7058,7.5085,0;5.6896,7.7145,0;.868,1.5137,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;6.3609,6.9733,0;3.2858,.5022,0;.868,2.5137,0;5.2859,-1.2297,0;3.2346,2.9811,0;4.7858,-.3637,0;2.6938,-.3126,0;6.1528,5.9952,0;7.0214,5.4966,0;7.7657,6.1669,0;7.3553,7.0839,0;2.6938,1.3168,0;1.734,3.0137,0;.002,3.0137,0;4.2858,.5023,0;4.0044,9.5752,0;5.4695,9.8944,0;-.4327,-.2506,0;3.5421,8.1489,0;6.4803,8.78,0;5.3252,5.2076,0;2.8522,6.0112,0;-.4337,1.2545,0;4.8613,3.7763,0;2.3862,4.5806,0;.8677,-.9979,0;4.8529,-1.4798,0;5.7189,-.9797,0;5.5359,-1.6627,0;3.7102,2.8266,0;2.7591,3.1357,0;5.2188,-.1137,0;4.3529,-.6138,0;7.6035,7.5179,0;.002,3.5137,0;
Duplicates	ChEBI3347_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3347_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3347_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3347_t0.sdf