CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111429_t1 (12449)

Formula C₂₁H₂₁N₅O₂

MW 375.43

InChIKey KQAVXJSFLGZEQV-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.12956

PSA 113.46

MR 104.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.86022

PM7_Total_Energy_ev -4382.2485

PM7_Electronic_Energy_ev -38344.69466

PM7_Dipole_Debye 8.64198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 364.46

PM7_COSMO_Volue_cubic_ang 466.96

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -5.1645

PM7_Electronigativity_ev 5.1645

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 3.0859724921902116

OPENEYE_Name 2-benzyl-1-cyano-3-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]guanidine

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)NC(=NCc3ccccc3)NC#N

Canonical_SMILES N#CN/C(=N/Cc1ccccc1)/N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C

InChI 1/C21H21N5O2/c1-21(2)19(27)18(16-10-15(11-22)8-9-17(16)28-21)26-20(25-13-23)24-12-14-6-4-3-5-7-14/h3-10,18-19,27H,12H2,1-2H3,(H2,24,25,26)/f/h25-26H

InChI_3D 1S/C21H21N5O2/c1-21(2)19(27)18(16-10-15(11-22)8-9-17(16)28-21)26-20(25-13-23)24-12-14-6-4-3-5-7-14/h3-10,18-19,27H,12H2,1-2H3,(H2,24,25,26)/t18-,19+/m1/s1

AuxInfo 1/1/N:19,20,3,4,5,7,8,6,9,10,1,21,2,13,11,12,14,16,17,15,18,22,23,26,25,24,28,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s4;d5;d6;;s1s6d10;s10;d7s8;s9d12;;s12;s16;s17;s18;s18;s13;t1;t2;s15s16;s2s15;w15s21;s14s18;s17;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s28;/rC:-.8653,-.5013,0;5.0039,-3.3835,0;1.0092,-6.7206,0;.3666,-5.9544,0;1.9951,-6.553,0;0,1.0057,0;.7134,-5.0109,0;2.3419,-5.6095,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.7028,-4.8337,0;1.7374,1.0057,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;2.0478,-3.8951,0;-1.7306,-1.0025,0;5.9892,-3.213,0;3.7232,-1.8474,0;4.0185,-3.554,0;2.3928,-2.9565,0;2.6052,1.5109,0;4.4613,.1679,0;.8367,-7.1899,0;-.126,-6.0403,0;2.3147,-6.9375,0;-.4338,1.2544,0;.3921,-4.6278,0;2.8348,-5.5257,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;1.5785,-3.7226,0;2.5171,-4.0676,0;4.2159,-1.7621,0;3.846,-4.0233,0;4.7818,-.2159,0;

Duplicates CHEMBL111429_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111429_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111429_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111429_t1.sdf

Formula	C₂₁H₂₁N₅O₂
MW	375.43
InChIKey	KQAVXJSFLGZEQV-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.12956
PSA	113.46
MR	104.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.86022
PM7_Total_Energy_ev	-4382.2485
PM7_Electronic_Energy_ev	-38344.69466
PM7_Dipole_Debye	8.64198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	364.46
PM7_COSMO_Volue_cubic_ang	466.96
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-5.1645
PM7_Electronigativity_ev	5.1645
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	3.0859724921902116
OPENEYE_Name	2-benzyl-1-cyano-3-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]guanidine
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)NC(=NCc3ccccc3)NC#N
Canonical_SMILES	N#CN/C(=N/Cc1ccccc1)/N[C@@H]1c2cc(C#N)ccc2OC([C@H]1O)(C)C
InChI	1/C21H21N5O2/c1-21(2)19(27)18(16-10-15(11-22)8-9-17(16)28-21)26-20(25-13-23)24-12-14-6-4-3-5-7-14/h3-10,18-19,27H,12H2,1-2H3,(H2,24,25,26)/f/h25-26H
InChI_3D	1S/C21H21N5O2/c1-21(2)19(27)18(16-10-15(11-22)8-9-17(16)28-21)26-20(25-13-23)24-12-14-6-4-3-5-7-14/h3-10,18-19,27H,12H2,1-2H3,(H2,24,25,26)/t18-,19+/m1/s1
AuxInfo	1/1/N:19,20,3,4,5,7,8,6,9,10,1,21,2,13,11,12,14,16,17,15,18,22,23,26,25,24,28,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s4;d5;d6;;s1s6d10;s10;d7s8;s9d12;;s12;s16;s17;s18;s18;s13;t1;t2;s15s16;s2s15;w15s21;s14s18;s17;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s28;/rC:-.8653,-.5013,0;5.0039,-3.3835,0;1.0092,-6.7206,0;.3666,-5.9544,0;1.9951,-6.553,0;0,1.0057,0;.7134,-5.0109,0;2.3419,-5.6095,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.7028,-4.8337,0;1.7374,1.0057,0;3.3782,-2.786,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;2.0478,-3.8951,0;-1.7306,-1.0025,0;5.9892,-3.213,0;3.7232,-1.8474,0;4.0185,-3.554,0;2.3928,-2.9565,0;2.6052,1.5109,0;4.4613,.1679,0;.8367,-7.1899,0;-.126,-6.0403,0;2.3147,-6.9375,0;-.4338,1.2544,0;.3921,-4.6278,0;2.8348,-5.5257,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;1.5785,-3.7226,0;2.5171,-4.0676,0;4.2159,-1.7621,0;3.846,-4.0233,0;4.7818,-.2159,0;
Duplicates	CHEMBL111429_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111429_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111429_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111429_t1.sdf