CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101982_p0 (2131)

Formula C₂₈H₂₇N₇O₂

MW 493.57

InChIKey HTVVKQCYUANDBC-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 5.18

logP 4.9697

PSA 111.47

MR 140.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.19543

PM7_Total_Energy_ev -5694.82643

PM7_Electronic_Energy_ev -54521.46362

PM7_Dipole_Debye 9.14323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 493.64

PM7_COSMO_Volue_cubic_ang 610.59

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 2.889171274189495

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

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cc(cnc4)C(=O)OC)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1cncc(c1)C(=O)OC

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

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

AuxInfo 1/1/N:23,24,27,28,1,2,3,4,26,7,8,5,6,9,10,11,25,12,18,13,16,17,14,15,19,21,20,22,29,30,31,32,33,34,35,36,37/E:(10,11)(12,13)(31,32)(33,34)/F:23,24,27,28,1,2,3,4,26,7,8,5,6,9,10,11,25,12,18,13,16,17,14,15,19,21,20,22,29,30,32,31,34,33,35,36,37/E:(10,11)(12,13)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;;s5d6;d3s13;d4s14;d9s10;s9d11;s7d8;d12s16;s15;;s17;;;s18;s21;s23;s26s27;d10s11;s19d21;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;-5.934,-8.3237,0;-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;.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;.8675,.4975,0;-3.6199,-3.0429,0;-1.7328,-.0038,0;-6.7277,-5.7865,0;-3.3186,-.3437,0;1.7328,-.0038,0;-7.2973,.0687,0;.8646,-1.5025,0;-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,.495,0;1.7313,-1.0038,0;-4.6438,-8.6114,0;-6.1334,-8.7822,0;-4.0409,-7.2385,0;-7.0275,-7.5721,0;-5.5202,-4.1334,0;-3.1402,-5.1808,0;-4.9152,-2.7558,0;-2.5332,-3.8041,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4646,-1.3317,0;-7.3488,-.4287,0;-7.2458,.566,0;-7.7946,.1202,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-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 CHEMBL101982_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101982_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101982_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101982_p0.sdf

Formula	C₂₈H₂₇N₇O₂
MW	493.57
InChIKey	HTVVKQCYUANDBC-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	5.18
logP	4.9697
PSA	111.47
MR	140.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.19543
PM7_Total_Energy_ev	-5694.82643
PM7_Electronic_Energy_ev	-54521.46362
PM7_Dipole_Debye	9.14323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	493.64
PM7_COSMO_Volue_cubic_ang	610.59
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	2.889171274189495
OPENEYE_Name	methyl 5-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridine-3-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cc(cnc4)C(=O)OC)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1cncc(c1)C(=O)OC
InChI	1/C28H27N7O2/c1-3-4-9-26-30-25(21-14-22(16-29-15-21)28(36)37-2)18-35(26)17-19-10-12-20(13-11-19)23-7-5-6-8-24(23)27-31-33-34-32-27/h5-8,10-16,18H,3-4,9,17H2,1-2H3,(H,31,32,33,34)/f/h33H
InChI_3D	1S/C28H27N7O2/c1-3-4-9-26-30-25(21-14-22(16-29-15-21)28(36)37-2)18-35(26)17-19-10-12-20(13-11-19)23-7-5-6-8-24(23)27-31-33-34-32-27/h5-8,10-16,18H,3-4,9,17H2,1-2H3,(H,31,32,33,34)
AuxInfo	1/1/N:23,24,27,28,1,2,3,4,26,7,8,5,6,9,10,11,25,12,18,13,16,17,14,15,19,21,20,22,29,30,31,32,33,34,35,36,37/E:(10,11)(12,13)(31,32)(33,34)/F:23,24,27,28,1,2,3,4,26,7,8,5,6,9,10,11,25,12,18,13,16,17,14,15,19,21,20,22,29,30,32,31,34,33,35,36,37/E:(10,11)(12,13)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;;s5d6;d3s13;d4s14;d9s10;s9d11;s7d8;d12s16;s15;;s17;;;s18;s21;s23;s26s27;d10s11;s19d21;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;-5.934,-8.3237,0;-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;.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;.8675,.4975,0;-3.6199,-3.0429,0;-1.7328,-.0038,0;-6.7277,-5.7865,0;-3.3186,-.3437,0;1.7328,-.0038,0;-7.2973,.0687,0;.8646,-1.5025,0;-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,.495,0;1.7313,-1.0038,0;-4.6438,-8.6114,0;-6.1334,-8.7822,0;-4.0409,-7.2385,0;-7.0275,-7.5721,0;-5.5202,-4.1334,0;-3.1402,-5.1808,0;-4.9152,-2.7558,0;-2.5332,-3.8041,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4646,-1.3317,0;-7.3488,-.4287,0;-7.2458,.566,0;-7.7946,.1202,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-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	CHEMBL101982_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101982_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101982_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101982_p0.sdf