CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194199 (2536785)

Formula C₂₁H₂₃N₇O₂

MW 405.46

InChIKey RSQLVYUECKNLAR-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.9498

PSA 118.29

MR 115.838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.95655

PM7_Total_Energy_ev -4781.74505

PM7_Electronic_Energy_ev -38528.9712

PM7_Dipole_Debye 7.3088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 436.56

PM7_COSMO_Volue_cubic_ang 472.58

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.9052784148827726

OPENEYE_Name 4-isoindolin-2-yl-6-[6-(2-methoxyethylamino)-3-pyridyl]pyrimidine-2-carbohydrazide

SMILES c1ccc2c(c1)CN(C2)c3cc(nc(n3)C(=O)NN)c4ccc(nc4)NCCOC

Canonical_SMILES COCCNc1ccc(cn1)c1cc(nc(n1)C(=O)NN)N1Cc2c(C1)cccc2

InChI 1/C21H23N7O2/c1-30-9-8-23-18-7-6-14(11-24-18)17-10-19(26-20(25-17)21(29)27-22)28-12-15-4-2-3-5-16(15)13-28/h2-7,10-11H,8-9,12-13,22H2,1H3,(H,23,24)(H,27,29)/f/h23,27H

InChI_3D 1S/C21H23N7O2/c1-30-9-8-23-18-7-6-14(11-24-18)17-10-19(26-20(25-17)21(29)27-22)28-12-15-4-2-3-5-16(15)13-28/h2-7,10-11H,8-9,12-13,22H2,1H3,(H,23,24)(H,27,29)

AuxInfo 1/1/N:19,1,2,4,5,3,6,20,21,7,8,17,18,9,10,11,12,14,13,15,16,26,27,22,23,24,28,25,29,30/E:(2,3)(4,5)(12,13)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d8;d4;d5s10;d7s9;s7;s6;;s15;s10;s11;;;s20;s8d14;s12d15;d13s15;s13s17s18;;s14s20;s16s26;d16;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;s27;s28;/rC:;0,-1.0058,0;5.7846,2.0967,0;.868,.5079,0;.868,-1.5037,0;6.2783,2.9664,0;4.7833,.3639,0;7.2911,1.2359,0;6.2859,1.2314,0;1.736,0,0;1.736,-1.0071,0;5.7884,.3639,0;4.2858,-.5035,0;7.2835,2.9708,0;5.7886,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;5.7517,7.2898,0;7.2707,4.7029,0;6.7644,5.5652,0;7.795,2.1056,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7885,-1.3765,0;7.7771,3.8405,0;7.2861,-2.2411,0;5.7836,-3.1029,0;6.258,6.4275,0;-.4337,.2487,0;-.4327,-1.2564,0;5.2846,2.0945,0;.868,1.0079,0;.8677,-2.0037,0;6.0257,3.398,0;4.5327,.7965,0;7.5417,.8032,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.3205,7.0367,0;6.1828,7.543,0;5.4985,7.721,0;7.7019,4.956,0;6.8396,4.4497,0;6.3332,5.312,0;7.1955,5.8184,0;8.2885,-1.3779,0;7.5398,-.9428,0;8.2771,3.8442,0;7.5349,-2.6748,0;

Duplicates CHEMBL5194199

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194199.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194199.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194199.sdf

Formula	C₂₁H₂₃N₇O₂
MW	405.46
InChIKey	RSQLVYUECKNLAR-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.9498
PSA	118.29
MR	115.838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.95655
PM7_Total_Energy_ev	-4781.74505
PM7_Electronic_Energy_ev	-38528.9712
PM7_Dipole_Debye	7.3088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	436.56
PM7_COSMO_Volue_cubic_ang	472.58
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.9052784148827726
OPENEYE_Name	4-isoindolin-2-yl-6-[6-(2-methoxyethylamino)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1ccc2c(c1)CN(C2)c3cc(nc(n3)C(=O)NN)c4ccc(nc4)NCCOC
Canonical_SMILES	COCCNc1ccc(cn1)c1cc(nc(n1)C(=O)NN)N1Cc2c(C1)cccc2
InChI	1/C21H23N7O2/c1-30-9-8-23-18-7-6-14(11-24-18)17-10-19(26-20(25-17)21(29)27-22)28-12-15-4-2-3-5-16(15)13-28/h2-7,10-11H,8-9,12-13,22H2,1H3,(H,23,24)(H,27,29)/f/h23,27H
InChI_3D	1S/C21H23N7O2/c1-30-9-8-23-18-7-6-14(11-24-18)17-10-19(26-20(25-17)21(29)27-22)28-12-15-4-2-3-5-16(15)13-28/h2-7,10-11H,8-9,12-13,22H2,1H3,(H,23,24)(H,27,29)
AuxInfo	1/1/N:19,1,2,4,5,3,6,20,21,7,8,17,18,9,10,11,12,14,13,15,16,26,27,22,23,24,28,25,29,30/E:(2,3)(4,5)(12,13)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d8;d4;d5s10;d7s9;s7;s6;;s15;s10;s11;;;s20;s8d14;s12d15;d13s15;s13s17s18;;s14s20;s16s26;d16;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;s27;s28;/rC:;0,-1.0058,0;5.7846,2.0967,0;.868,.5079,0;.868,-1.5037,0;6.2783,2.9664,0;4.7833,.3639,0;7.2911,1.2359,0;6.2859,1.2314,0;1.736,0,0;1.736,-1.0071,0;5.7884,.3639,0;4.2858,-.5035,0;7.2835,2.9708,0;5.7886,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;5.7517,7.2898,0;7.2707,4.7029,0;6.7644,5.5652,0;7.795,2.1056,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7885,-1.3765,0;7.7771,3.8405,0;7.2861,-2.2411,0;5.7836,-3.1029,0;6.258,6.4275,0;-.4337,.2487,0;-.4327,-1.2564,0;5.2846,2.0945,0;.868,1.0079,0;.8677,-2.0037,0;6.0257,3.398,0;4.5327,.7965,0;7.5417,.8032,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.3205,7.0367,0;6.1828,7.543,0;5.4985,7.721,0;7.7019,4.956,0;6.8396,4.4497,0;6.3332,5.312,0;7.1955,5.8184,0;8.2885,-1.3779,0;7.5398,-.9428,0;8.2771,3.8442,0;7.5349,-2.6748,0;
Duplicates	CHEMBL5194199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194199.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194199.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194199.sdf