CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101704_p0 (1831)

Formula C₂₈H₂₇N₇O₂

MW 493.57

InChIKey YDPSIXKUJXPCQH-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 4.9697

PSA 111.47

MR 140.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.8859

PM7_Total_Energy_ev -5694.69987

PM7_Electronic_Energy_ev -56839.93271

PM7_Dipole_Debye 6.9472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 469.66

PM7_COSMO_Volue_cubic_ang 614.59

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.851596706231454

OPENEYE_Name methyl 3-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-2-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cccnc4C(=O)OC)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1cccnc1C(=O)OC

InChI 1/C28H27N7O2/c1-3-4-11-25-30-24(23-10-7-16-29-26(23)28(36)37-2)18-35(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-31-33-34-32-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,31,32,33,34)/f/h33H

InChI_3D 1S/C28H27N7O2/c1-3-4-11-25-30-24(23-10-7-16-29-26(23)28(36)37-2)18-35(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-31-33-34-32-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,31,32,33,34)

AuxInfo 1/1/N:23,24,27,28,1,2,3,4,5,6,26,9,10,7,8,11,25,12,17,13,14,15,16,18,21,19,20,22,29,30,31,32,33,34,35,36,37/E:(12,13)(14,15)(31,32)(33,34)/F:23,24,27,28,1,2,3,4,5,6,26,9,10,7,8,11,25,12,17,13,14,15,16,18,21,19,20,22,29,30,32,31,34,33,35,36,37/E:(12,13)(14,15)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;;s7d8;d4s13;d5s14;s6;s9d10;d12s16;d16;s15;;s19;;;s17;s21;s23;s26s27;d11s19;s18d21;s20;d20;d31;s32s33;s12s21s25;d22;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:4.9406,-8.209,0;5.9341,-8.3237,0;-.8675,.4975,0;4.5378,-7.2937,0;6.5308,-7.5147,0;;5.0233,-4.0782,0;3.4353,-4.7771,0;4.6184,-3.1582,0;3.0304,-3.857,0;-.8675,1.5027,0;1.8372,-.9983,0;4.4297,-4.883,0;5.1346,-6.4848,0;6.1341,-6.5912,0;.8675,.4975,0;3.6199,-3.0429,0;1.7328,-.0038,0;.8675,1.5027,0;6.7277,-5.7865,0;3.3186,-.3437,0;1.735,2.0001,0;7.2973,.0687,0;2.6054,3.4976,0;3.2171,-2.1276,0;4.3133,-.2406,0;6.3026,-.0344,0;5.308,-.1375,0;0,2.0104,0;2.6488,.401,0;6.4226,-4.8341,0;7.7281,-5.7968,0;7.2369,-4.251,0;8.0446,-4.8433,0;2.8143,-1.2123,0;2.5995,1.4976,0;1.7379,3.0001,0;4.6438,-8.6114,0;6.1334,-8.7822,0;-1.3001,.2469,0;4.0409,-7.2385,0;7.0275,-7.5721,0;0,-.5,0;5.5202,-4.1334,0;3.1402,-5.1808,0;4.9152,-2.7558,0;2.5332,-3.8041,0;-1.3012,1.7514,0;1.4646,-1.3317,0;7.3488,-.4287,0;7.2458,.566,0;7.7946,.1202,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.6747,-1.9262,0;2.7594,-2.329,0;4.3648,-.7379,0;4.2617,.2567,0;6.2511,.4629,0;6.3542,-.5318,0;5.3595,-.6348,0;5.2564,.3598,0;8.521,-4.6914,0;

Duplicates CHEMBL101704_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101704_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101704_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101704_p0.sdf

Formula	C₂₈H₂₇N₇O₂
MW	493.57
InChIKey	YDPSIXKUJXPCQH-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	4.9697
PSA	111.47
MR	140.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.8859
PM7_Total_Energy_ev	-5694.69987
PM7_Electronic_Energy_ev	-56839.93271
PM7_Dipole_Debye	6.9472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	469.66
PM7_COSMO_Volue_cubic_ang	614.59
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.851596706231454
OPENEYE_Name	methyl 3-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-2-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cccnc4C(=O)OC)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1cccnc1C(=O)OC
InChI	1/C28H27N7O2/c1-3-4-11-25-30-24(23-10-7-16-29-26(23)28(36)37-2)18-35(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-31-33-34-32-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,31,32,33,34)/f/h33H
InChI_3D	1S/C28H27N7O2/c1-3-4-11-25-30-24(23-10-7-16-29-26(23)28(36)37-2)18-35(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-31-33-34-32-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,31,32,33,34)
AuxInfo	1/1/N:23,24,27,28,1,2,3,4,5,6,26,9,10,7,8,11,25,12,17,13,14,15,16,18,21,19,20,22,29,30,31,32,33,34,35,36,37/E:(12,13)(14,15)(31,32)(33,34)/F:23,24,27,28,1,2,3,4,5,6,26,9,10,7,8,11,25,12,17,13,14,15,16,18,21,19,20,22,29,30,32,31,34,33,35,36,37/E:(12,13)(14,15)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;;s7d8;d4s13;d5s14;s6;s9d10;d12s16;d16;s15;;s19;;;s17;s21;s23;s26s27;d11s19;s18d21;s20;d20;d31;s32s33;s12s21s25;d22;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:4.9406,-8.209,0;5.9341,-8.3237,0;-.8675,.4975,0;4.5378,-7.2937,0;6.5308,-7.5147,0;;5.0233,-4.0782,0;3.4353,-4.7771,0;4.6184,-3.1582,0;3.0304,-3.857,0;-.8675,1.5027,0;1.8372,-.9983,0;4.4297,-4.883,0;5.1346,-6.4848,0;6.1341,-6.5912,0;.8675,.4975,0;3.6199,-3.0429,0;1.7328,-.0038,0;.8675,1.5027,0;6.7277,-5.7865,0;3.3186,-.3437,0;1.735,2.0001,0;7.2973,.0687,0;2.6054,3.4976,0;3.2171,-2.1276,0;4.3133,-.2406,0;6.3026,-.0344,0;5.308,-.1375,0;0,2.0104,0;2.6488,.401,0;6.4226,-4.8341,0;7.7281,-5.7968,0;7.2369,-4.251,0;8.0446,-4.8433,0;2.8143,-1.2123,0;2.5995,1.4976,0;1.7379,3.0001,0;4.6438,-8.6114,0;6.1334,-8.7822,0;-1.3001,.2469,0;4.0409,-7.2385,0;7.0275,-7.5721,0;0,-.5,0;5.5202,-4.1334,0;3.1402,-5.1808,0;4.9152,-2.7558,0;2.5332,-3.8041,0;-1.3012,1.7514,0;1.4646,-1.3317,0;7.3488,-.4287,0;7.2458,.566,0;7.7946,.1202,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;3.6747,-1.9262,0;2.7594,-2.329,0;4.3648,-.7379,0;4.2617,.2567,0;6.2511,.4629,0;6.3542,-.5318,0;5.3595,-.6348,0;5.2564,.3598,0;8.521,-4.6914,0;
Duplicates	CHEMBL101704_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101704_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101704_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101704_p0.sdf