CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185140 (2526899)

Formula C₂₃H₁₉N₅O

MW 381.44

InChIKey XGEGFFNOHFBLGB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.5767

PSA 84.14

MR 115.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.59272

PM7_Total_Energy_ev -4305.76905

PM7_Electronic_Energy_ev -34901.93362

PM7_Dipole_Debye 6.70716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 401.49

PM7_COSMO_Volue_cubic_ang 444.02

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 3.2153688824914943

OPENEYE_Name 4-isoindolin-2-yl-6-(2-naphthyl)pyrimidine-2-carbohydrazide

SMILES c1ccc2cc(ccc2c1)c3cc(nc(n3)C(=O)NN)N4Cc5ccccc5C4

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccc2c(c1)cccc2)N1Cc2c(C1)cccc2

InChI 1/C23H19N5O/c24-27-23(29)22-25-20(17-10-9-15-5-1-2-6-16(15)11-17)12-21(26-22)28-13-18-7-3-4-8-19(18)14-28/h1-12H,13-14,24H2,(H,27,29)/f/h27H

InChI_3D 1S/C23H19N5O/c24-27-23(29)22-25-20(17-10-9-15-5-1-2-6-16(15)11-17)12-21(26-22)28-13-18-7-3-4-8-19(18)14-28/h1-12H,13-14,24H2,(H,27,29)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,22,23,13,14,15,16,17,18,19,20,21,27,24,25,28,26,29/E:(3,4)(7,8)(13,14)(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;;d5s7;d6s11s13;s8d11;d9;d10s16;d12s15;s12;;s20;s16;s17;s18d20;d19s20;s19s22s23;;s21s27;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s27;s27;s28;/rC:8.7831,3.8478,0;9.2883,2.9781,0;;0,-1.0058,0;7.7826,3.8422,0;8.7929,2.1031,0;6.281,2.9712,0;5.7796,2.1004,0;.868,.5079,0;.868,-1.5037,0;7.2936,1.2334,0;4.7833,.3639,0;7.281,2.9752,0;7.7873,2.1062,0;6.2859,1.2314,0;1.736,0,0;1.736,-1.0071,0;5.7884,.3639,0;4.2858,-.5035,0;5.7886,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7885,-1.3765,0;7.2861,-2.2411,0;5.7836,-3.1029,0;9.0313,4.2818,0;9.7883,2.9809,0;-.4337,.2487,0;-.4327,-1.2564,0;7.5316,4.2747,0;9.044,1.6708,0;6.0299,3.4036,0;5.2796,2.0991,0;.868,1.0079,0;.8677,-2.0037,0;7.5459,.8017,0;4.5327,.7965,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;8.2885,-1.3779,0;7.5398,-.9428,0;7.5349,-2.6748,0;

Duplicates CHEMBL5185140

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185140.sdf

Formula	C₂₃H₁₉N₅O
MW	381.44
InChIKey	XGEGFFNOHFBLGB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.5767
PSA	84.14
MR	115.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.59272
PM7_Total_Energy_ev	-4305.76905
PM7_Electronic_Energy_ev	-34901.93362
PM7_Dipole_Debye	6.70716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	401.49
PM7_COSMO_Volue_cubic_ang	444.02
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	3.2153688824914943
OPENEYE_Name	4-isoindolin-2-yl-6-(2-naphthyl)pyrimidine-2-carbohydrazide
SMILES	c1ccc2cc(ccc2c1)c3cc(nc(n3)C(=O)NN)N4Cc5ccccc5C4
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccc2c(c1)cccc2)N1Cc2c(C1)cccc2
InChI	1/C23H19N5O/c24-27-23(29)22-25-20(17-10-9-15-5-1-2-6-16(15)11-17)12-21(26-22)28-13-18-7-3-4-8-19(18)14-28/h1-12H,13-14,24H2,(H,27,29)/f/h27H
InChI_3D	1S/C23H19N5O/c24-27-23(29)22-25-20(17-10-9-15-5-1-2-6-16(15)11-17)12-21(26-22)28-13-18-7-3-4-8-19(18)14-28/h1-12H,13-14,24H2,(H,27,29)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,22,23,13,14,15,16,17,18,19,20,21,27,24,25,28,26,29/E:(3,4)(7,8)(13,14)(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;;d5s7;d6s11s13;s8d11;d9;d10s16;d12s15;s12;;s20;s16;s17;s18d20;d19s20;s19s22s23;;s21s27;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s27;s27;s28;/rC:8.7831,3.8478,0;9.2883,2.9781,0;;0,-1.0058,0;7.7826,3.8422,0;8.7929,2.1031,0;6.281,2.9712,0;5.7796,2.1004,0;.868,.5079,0;.868,-1.5037,0;7.2936,1.2334,0;4.7833,.3639,0;7.281,2.9752,0;7.7873,2.1062,0;6.2859,1.2314,0;1.736,0,0;1.736,-1.0071,0;5.7884,.3639,0;4.2858,-.5035,0;5.7886,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7885,-1.3765,0;7.2861,-2.2411,0;5.7836,-3.1029,0;9.0313,4.2818,0;9.7883,2.9809,0;-.4337,.2487,0;-.4327,-1.2564,0;7.5316,4.2747,0;9.044,1.6708,0;6.0299,3.4036,0;5.2796,2.0991,0;.868,1.0079,0;.8677,-2.0037,0;7.5459,.8017,0;4.5327,.7965,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;8.2885,-1.3779,0;7.5398,-.9428,0;7.5349,-2.6748,0;
Duplicates	CHEMBL5185140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185140.sdf