CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103119_p0_t0 (3218)

Formula C₂₆H₂₅N₅O

MW 423.52

InChIKey NCIUZBAYZNZINS-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.0009

PSA 69.09

MR 139.242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.9903

PM7_Total_Energy_ev -4756.03466

PM7_Electronic_Energy_ev -43146.07217

PM7_Dipole_Debye 5.01693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 442.13

PM7_COSMO_Volue_cubic_ang 508.54

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.7113081410093836

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

SMILES c1ccc(cc1)C2=NC(C3=NC(CN3c4c2cccc4)C)NC(=O)Nc5cccc(c5)C

Canonical_SMILES Cc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N3C1=N[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)/f/h28,30H

InChI_3D 1S/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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5896,3.0589,0;2.8121,4.0338,0;-5.7148,4.6015,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,2.7641,0;-6.3361,5.3851,0;2.0791,4.714,0;-4.7209,4.7513,0;-4.9795,6.4669,0;0,2.0104,0;.901,3.4443,0;-5.9734,6.3171,0;1.1235,4.4192,0;-4.3481,5.6848,0;0,3.0104,0;-.5,5.201,0;-2.7358,5.052,0;.809,6.1521,0;-1.1235,4.4192,0;0,6.7399,0;-6.5981,7.098,0;-.6691,7.483,0;-.901,3.4443,0;-.809,6.1521,0;.5,5.201,0;-3.3593,5.8338,0;-1.747,5.201,0;-3.1012,4.1211,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.9561,2.7188,0;3.2899,4.1812,0;-5.8982,4.1363,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5228,2.2766,0;-6.8305,5.3106,0;2.1903,5.2014,0;-4.4103,4.3595,0;-4.7982,6.9329,0;1.2658,5.9487,0;1.059,6.5851,0;-1.574,4.2023,0;.3346,7.1115,0;-6.9885,6.7857,0;-6.2076,7.4103,0;-6.9104,7.4885,0;-.2976,7.8176,0;-1.0407,7.1485,0;-1.0037,7.8546,0;-3.1766,6.2993,0;-1.5643,5.6665,0;

Duplicates CHEMBL103119_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p0_t0.sdf

Formula	C₂₆H₂₅N₅O
MW	423.52
InChIKey	NCIUZBAYZNZINS-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.0009
PSA	69.09
MR	139.242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.9903
PM7_Total_Energy_ev	-4756.03466
PM7_Electronic_Energy_ev	-43146.07217
PM7_Dipole_Debye	5.01693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	442.13
PM7_COSMO_Volue_cubic_ang	508.54
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.7113081410093836
OPENEYE_Name	1-[(2~{S},4~{R})-2-methyl-6-phenyl-2,4-dihydro-1~{H}-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-3-(m-tolyl)urea
SMILES	c1ccc(cc1)C2=NC(C3=NC(CN3c4c2cccc4)C)NC(=O)Nc5cccc(c5)C
Canonical_SMILES	Cc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N3C1=N[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)/f/h28,30H
InChI_3D	1S/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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5896,3.0589,0;2.8121,4.0338,0;-5.7148,4.6015,0;-.8675,1.5027,0;.8675,1.5027,0;1.634,2.7641,0;-6.3361,5.3851,0;2.0791,4.714,0;-4.7209,4.7513,0;-4.9795,6.4669,0;0,2.0104,0;.901,3.4443,0;-5.9734,6.3171,0;1.1235,4.4192,0;-4.3481,5.6848,0;0,3.0104,0;-.5,5.201,0;-2.7358,5.052,0;.809,6.1521,0;-1.1235,4.4192,0;0,6.7399,0;-6.5981,7.098,0;-.6691,7.483,0;-.901,3.4443,0;-.809,6.1521,0;.5,5.201,0;-3.3593,5.8338,0;-1.747,5.201,0;-3.1012,4.1211,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.9561,2.7188,0;3.2899,4.1812,0;-5.8982,4.1363,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5228,2.2766,0;-6.8305,5.3106,0;2.1903,5.2014,0;-4.4103,4.3595,0;-4.7982,6.9329,0;1.2658,5.9487,0;1.059,6.5851,0;-1.574,4.2023,0;.3346,7.1115,0;-6.9885,6.7857,0;-6.2076,7.4103,0;-6.9104,7.4885,0;-.2976,7.8176,0;-1.0407,7.1485,0;-1.0037,7.8546,0;-3.1766,6.2993,0;-1.5643,5.6665,0;
Duplicates	CHEMBL103119_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103119_p0_t0.sdf