CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189653 (2531749)

Formula C₂₈H₂₅N₅O₂

MW 463.54

InChIKey ODCYNNCBBPSJJK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.7789

PSA 94.94

MR 137.379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.5991

PM7_Total_Energy_ev -5296.70294

PM7_Electronic_Energy_ev -45544.95382

PM7_Dipole_Debye 3.10299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 493.6

PM7_COSMO_Volue_cubic_ang 559.89

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 2.5619407008086252

OPENEYE_Name ~{N}-[(5-amino-2-naphthyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc2cc(ccc2c(c1)N)CNC(=O)c3cnn(c3)Cc4ccc(cc4)Cn5ccccc5=O

Canonical_SMILES O=C(c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)NCc1ccc2c(c1)cccc2N

InChI 1/C28H25N5O2/c29-26-5-3-4-23-14-22(11-12-25(23)26)15-30-28(35)24-16-31-33(19-24)18-21-9-7-20(8-10-21)17-32-13-2-1-6-27(32)34/h1-14,16,19H,15,17-18,29H2,(H,30,35)/f/h30H

InChI_3D 1S/C28H25N5O2/c29-26-5-3-4-23-14-22(11-12-25(23)26)15-30-28(35)24-16-31-33(19-24)18-21-9-7-20(8-10-21)17-32-13-2-1-6-27(32)34/h1-14,16,19H,15,17-18,29H2,(H,30,35)

AuxInfo 1/1/N:20,22,1,2,9,21,7,8,5,6,4,3,23,10,28,11,27,26,12,17,16,18,13,15,14,19,24,25,32,33,29,31,30,34,35/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;;;s2s10;s3d13;s11d12;s5d6;s7d8;s4d10;d9s14;;d20;s20;d22;s21;s15;s16;s17;s18;d11;s12s26s29;s23s24s27;s19;s25s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s32;s32;s33;/rC:-3.6243,15.3398,0;-3.0287,14.5297,0;-4.849,12.5932,0;-4.2597,11.7793,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.6245,15.2349,0;-2.8489,12.8057,0;.4984,9.562,0;-.8097,8.6103,0;-3.4431,13.6135,0;-4.4432,13.5073,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2596,11.8855,0;-5.029,14.3198,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;0,7.0208,0;0,3.0104,0;-2.6718,11.0766,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-6.0236,14.2157,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-3.4221,15.7972,0;-2.5314,14.5818,0;-5.3462,12.5411,0;-4.4632,11.3226,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.9189,15.639,0;-2.3518,12.8592,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.2673,11.3705,0;-3.0763,10.7826,0;-6.2272,13.7591,0;-6.3173,14.6204,0;-2.2872,9.8108,0;

Duplicates CHEMBL5189653

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189653.sdf

Formula	C₂₈H₂₅N₅O₂
MW	463.54
InChIKey	ODCYNNCBBPSJJK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.7789
PSA	94.94
MR	137.379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.5991
PM7_Total_Energy_ev	-5296.70294
PM7_Electronic_Energy_ev	-45544.95382
PM7_Dipole_Debye	3.10299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	493.6
PM7_COSMO_Volue_cubic_ang	559.89
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	2.5619407008086252
OPENEYE_Name	~{N}-[(5-amino-2-naphthyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc2cc(ccc2c(c1)N)CNC(=O)c3cnn(c3)Cc4ccc(cc4)Cn5ccccc5=O
Canonical_SMILES	O=C(c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)NCc1ccc2c(c1)cccc2N
InChI	1/C28H25N5O2/c29-26-5-3-4-23-14-22(11-12-25(23)26)15-30-28(35)24-16-31-33(19-24)18-21-9-7-20(8-10-21)17-32-13-2-1-6-27(32)34/h1-14,16,19H,15,17-18,29H2,(H,30,35)/f/h30H
InChI_3D	1S/C28H25N5O2/c29-26-5-3-4-23-14-22(11-12-25(23)26)15-30-28(35)24-16-31-33(19-24)18-21-9-7-20(8-10-21)17-32-13-2-1-6-27(32)34/h1-14,16,19H,15,17-18,29H2,(H,30,35)
AuxInfo	1/1/N:20,22,1,2,9,21,7,8,5,6,4,3,23,10,28,11,27,26,12,17,16,18,13,15,14,19,24,25,32,33,29,31,30,34,35/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;;;s2s10;s3d13;s11d12;s5d6;s7d8;s4d10;d9s14;;d20;s20;d22;s21;s15;s16;s17;s18;d11;s12s26s29;s23s24s27;s19;s25s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s32;s32;s33;/rC:-3.6243,15.3398,0;-3.0287,14.5297,0;-4.849,12.5932,0;-4.2597,11.7793,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.6245,15.2349,0;-2.8489,12.8057,0;.4984,9.562,0;-.8097,8.6103,0;-3.4431,13.6135,0;-4.4432,13.5073,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2596,11.8855,0;-5.029,14.3198,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;0,7.0208,0;0,3.0104,0;-2.6718,11.0766,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-6.0236,14.2157,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-3.4221,15.7972,0;-2.5314,14.5818,0;-5.3462,12.5411,0;-4.4632,11.3226,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.9189,15.639,0;-2.3518,12.8592,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.2673,11.3705,0;-3.0763,10.7826,0;-6.2272,13.7591,0;-6.3173,14.6204,0;-2.2872,9.8108,0;
Duplicates	CHEMBL5189653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189653.sdf