CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103119_p7_t0 (3219)

Formula C₂₆H₂₆N₅O

MW 424.52

InChIKey NCIUZBAYZNZINS-CILKGBKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.2151

PSA 80.58

MR 140.205

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.71816

PM7_Total_Energy_ev -4763.67836

PM7_Electronic_Energy_ev -43907.32156

PM7_Dipole_Debye 7.46988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -4.265

PM7_COSMO_Area_square_ang 441.09

PM7_COSMO_Volue_cubic_ang 509.56

PM7_Electron_Affinity_ev 4.265

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 6.77

PM7_Global_Hardness_ev 3.385

PM7_Global_Softness_ev 0.29542097488921715

PM7_Chemical_Potential_ev -7.65

PM7_Electronigativity_ev 7.65

PM7_Back_Donation_Energy_ev -0.84625

PM7_Electrophilicity_ev 8.644387001477105

OPENEYE_Name 1-[(2~{S},4~{R})-2-methyl-6-phenyl-2,4-dihydro-1~{H}-imidazo[1,2-a][1,4]benzodiazepin-3-ium-4-yl]-3-(m-tolyl)urea

SMILES c1ccc(cc1)C2=NC(C3=[NH+]C(CN3c4c2cccc4)C)NC(=O)Nc5cccc(c5)C

Canonical_SMILES Cc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N3C1=[NH][C@H](C3)C)cccc2

InChI 1/C26H25N5O/c1-17-9-8-12-20(15-17)28-26(32)30-24-25-27-18(2)16-31(25)22-14-7-6-13-21(22)23(29-24)19-10-4-3-5-11-19/h3-15,18,24H,16H2,1-2H3,(H2,28,30,32)/p+1/fC26H26N5O/h27-28,30H/q+1

InChI_3D 1S/C26H26N5O/c1-17-9-8-12-20(15-17)28-26(32)30-24-25-27-18(2)16-31(25)22-14-7-6-13-21(22)23(29-24)19-10-4-3-5-11-19/h3-15,18,24,27H,16H2,1-2H3,(H2,28,30,32)/t18-,24-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,10,7,8,12,9,11,13,22,16,24,14,18,15,17,19,23,20,21,28,30,27,31,29,32/E:(4,5)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5;s6;;d7s8;d9;s10d13;d11s15;d12s13;s14s15;;;;s20;s22;s16;s24;d19s23;d20s24;s17s20s22;s18s21;s21s23;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s30;s31;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5896,3.8089,0;2.8121,4.7838,0;-5.3392,6.9971,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,3.5141,0;-6.239,6.5606,0;2.0791,5.464,0;-4.5087,6.4308,0;-5.4861,4.9973,0;0,2.0104,0;.901,4.1943,0;-6.3166,5.5636,0;1.1235,5.1692,0;-4.5779,5.4281,0;0,3.7604,0;-.5,5.951,0;-2.8507,5.2986,0;.809,6.9021,0;-1.1235,5.1692,0;0,7.4899,0;-7.2182,5.131,0;-.6691,8.233,0;-.901,4.1943,0;-.809,6.9021,0;.5,5.951,0;-3.7517,4.8648,0;-2.0245,4.7353,0;-2.776,6.2958,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.9561,3.4688,0;3.2899,4.9312,0;-5.3026,7.4957,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5228,3.0266,0;-6.6521,6.8422,0;2.1903,5.9514,0;-4.0589,6.6491,0;-5.5249,4.4988,0;1.2658,6.6987,0;1.059,7.3351,0;-1.4352,5.5601,0;.3346,7.8615,0;-7.4345,5.5818,0;-7.0019,4.6802,0;-7.669,4.9147,0;-.2976,8.5676,0;-1.0407,7.8985,0;-1.0037,8.6046,0;-3.789,4.3662,0;-2.0618,4.2367,0;-1.2846,7.0566,0;

Duplicates CHEMBL103119_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p7_t0.sdf

Formula	C₂₆H₂₆N₅O
MW	424.52
InChIKey	NCIUZBAYZNZINS-CILKGBKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.2151
PSA	80.58
MR	140.205
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.71816
PM7_Total_Energy_ev	-4763.67836
PM7_Electronic_Energy_ev	-43907.32156
PM7_Dipole_Debye	7.46988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-4.265
PM7_COSMO_Area_square_ang	441.09
PM7_COSMO_Volue_cubic_ang	509.56
PM7_Electron_Affinity_ev	4.265
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	6.77
PM7_Global_Hardness_ev	3.385
PM7_Global_Softness_ev	0.29542097488921715
PM7_Chemical_Potential_ev	-7.65
PM7_Electronigativity_ev	7.65
PM7_Back_Donation_Energy_ev	-0.84625
PM7_Electrophilicity_ev	8.644387001477105
OPENEYE_Name	1-[(2~{S},4~{R})-2-methyl-6-phenyl-2,4-dihydro-1~{H}-imidazo[1,2-a][1,4]benzodiazepin-3-ium-4-yl]-3-(m-tolyl)urea
SMILES	c1ccc(cc1)C2=NC(C3=[NH+]C(CN3c4c2cccc4)C)NC(=O)Nc5cccc(c5)C
Canonical_SMILES	Cc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N3C1=[NH][C@H](C3)C)cccc2
InChI	1/C26H25N5O/c1-17-9-8-12-20(15-17)28-26(32)30-24-25-27-18(2)16-31(25)22-14-7-6-13-21(22)23(29-24)19-10-4-3-5-11-19/h3-15,18,24H,16H2,1-2H3,(H2,28,30,32)/p+1/fC26H26N5O/h27-28,30H/q+1
InChI_3D	1S/C26H26N5O/c1-17-9-8-12-20(15-17)28-26(32)30-24-25-27-18(2)16-31(25)22-14-7-6-13-21(22)23(29-24)19-10-4-3-5-11-19/h3-15,18,24,27H,16H2,1-2H3,(H2,28,30,32)/t18-,24-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,10,7,8,12,9,11,13,22,16,24,14,18,15,17,19,23,20,21,28,30,27,31,29,32/E:(4,5)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5;s6;;d7s8;d9;s10d13;d11s15;d12s13;s14s15;;;;s20;s22;s16;s24;d19s23;d20s24;s17s20s22;s18s21;s21s23;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s30;s31;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5896,3.8089,0;2.8121,4.7838,0;-5.3392,6.9971,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,3.5141,0;-6.239,6.5606,0;2.0791,5.464,0;-4.5087,6.4308,0;-5.4861,4.9973,0;0,2.0104,0;.901,4.1943,0;-6.3166,5.5636,0;1.1235,5.1692,0;-4.5779,5.4281,0;0,3.7604,0;-.5,5.951,0;-2.8507,5.2986,0;.809,6.9021,0;-1.1235,5.1692,0;0,7.4899,0;-7.2182,5.131,0;-.6691,8.233,0;-.901,4.1943,0;-.809,6.9021,0;.5,5.951,0;-3.7517,4.8648,0;-2.0245,4.7353,0;-2.776,6.2958,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.9561,3.4688,0;3.2899,4.9312,0;-5.3026,7.4957,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5228,3.0266,0;-6.6521,6.8422,0;2.1903,5.9514,0;-4.0589,6.6491,0;-5.5249,4.4988,0;1.2658,6.6987,0;1.059,7.3351,0;-1.4352,5.5601,0;.3346,7.8615,0;-7.4345,5.5818,0;-7.0019,4.6802,0;-7.669,4.9147,0;-.2976,8.5676,0;-1.0407,7.8985,0;-1.0037,8.6046,0;-3.789,4.3662,0;-2.0618,4.2367,0;-1.2846,7.0566,0;
Duplicates	CHEMBL103119_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p7_t0.sdf