CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105395_s0_p0 (5598)

Formula C₂₂H₂₁N₃O₂

MW 359.43

InChIKey CDJBWPMAVJSWPS-SGMUJJOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.7531

PSA 88.2

MR 107.784

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.43536

PM7_Total_Energy_ev -4133.9416

PM7_Electronic_Energy_ev -33257.12256

PM7_Dipole_Debye 0.76764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 382.59

PM7_COSMO_Volue_cubic_ang 430.6

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.581812358578464

OPENEYE_Name 6-carbamimidoyl-~{N}-phenyl-4-[(3~{S})-tetrahydrofuran-3-yl]naphthalene-2-carboxamide

SMILES c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)C4CCOC4)C(=N)N

Canonical_SMILES O=C(c1cc([C@H]2COCC2)c2c(c1)ccc(c2)C(=N)N)Nc1ccccc1

InChI 1/C22H21N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13H2,(H3,23,24)(H,25,26)/f/h23,25H,24H2

InChI_3D 1S/C22H21N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13H2,(H3,23,24)(H,25,26)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,19,20,8,9,10,21,11,13,22,14,16,12,15,17,18,23,24,25,26,27/E:(2,3)(4,5)(23,24)/F:m/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;s9s11;s5d9;s8d10;s10d12;d6s7;s13;s14;;s19;;s15s19s21;w17;s17;s16s18;d18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;/rC:8.0354,2.933,0;7.0583,3.1457,0;8.3453,1.9822,0;4.3165,-2.4857,0;3.6381,-3.2279,0;6.3842,2.4001,0;7.6712,1.2366,0;4.6787,-.7907,0;2.3499,-2.0642,0;3.3852,.38,0;4.0019,-1.5307,0;3.0188,-1.3186,0;2.6547,-3.0171,0;4.3683,.168,0;2.7127,-.3666,0;6.6872,1.4417,0;1.9833,-3.7582,0;5.0389,.9098,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.0058,-3.5472,0;2.2893,-4.7102,0;6.0166,.6999,0;4.7318,1.8614,0;.5008,1.5426,0;8.3708,3.3039,0;6.9054,3.6218,0;8.8344,1.878,0;4.8054,-2.5905,0;3.7904,-3.7042,0;5.8956,2.5064,0;7.8262,.7612,0;5.1674,-.8968,0;1.861,-1.9595,0;3.2315,.8558,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.67,-3.9177,0;2.778,-4.8157,0;1.9535,-5.0807,0;6.1702,.2241,0;

Duplicates CHEMBL105395_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p0.sdf

Formula	C₂₂H₂₁N₃O₂
MW	359.43
InChIKey	CDJBWPMAVJSWPS-SGMUJJOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.7531
PSA	88.2
MR	107.784
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.43536
PM7_Total_Energy_ev	-4133.9416
PM7_Electronic_Energy_ev	-33257.12256
PM7_Dipole_Debye	0.76764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	382.59
PM7_COSMO_Volue_cubic_ang	430.6
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.581812358578464
OPENEYE_Name	6-carbamimidoyl-~{N}-phenyl-4-[(3~{S})-tetrahydrofuran-3-yl]naphthalene-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)C4CCOC4)C(=N)N
Canonical_SMILES	O=C(c1cc([C@H]2COCC2)c2c(c1)ccc(c2)C(=N)N)Nc1ccccc1
InChI	1/C22H21N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13H2,(H3,23,24)(H,25,26)/f/h23,25H,24H2
InChI_3D	1S/C22H21N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13H2,(H3,23,24)(H,25,26)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,19,20,8,9,10,21,11,13,22,14,16,12,15,17,18,23,24,25,26,27/E:(2,3)(4,5)(23,24)/F:m/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;s9s11;s5d9;s8d10;s10d12;d6s7;s13;s14;;s19;;s15s19s21;w17;s17;s16s18;d18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;/rC:8.0354,2.933,0;7.0583,3.1457,0;8.3453,1.9822,0;4.3165,-2.4857,0;3.6381,-3.2279,0;6.3842,2.4001,0;7.6712,1.2366,0;4.6787,-.7907,0;2.3499,-2.0642,0;3.3852,.38,0;4.0019,-1.5307,0;3.0188,-1.3186,0;2.6547,-3.0171,0;4.3683,.168,0;2.7127,-.3666,0;6.6872,1.4417,0;1.9833,-3.7582,0;5.0389,.9098,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.0058,-3.5472,0;2.2893,-4.7102,0;6.0166,.6999,0;4.7318,1.8614,0;.5008,1.5426,0;8.3708,3.3039,0;6.9054,3.6218,0;8.8344,1.878,0;4.8054,-2.5905,0;3.7904,-3.7042,0;5.8956,2.5064,0;7.8262,.7612,0;5.1674,-.8968,0;1.861,-1.9595,0;3.2315,.8558,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.67,-3.9177,0;2.778,-4.8157,0;1.9535,-5.0807,0;6.1702,.2241,0;
Duplicates	CHEMBL105395_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p0.sdf