CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190185_t1 (2532359)

Formula C₂₅H₁₇N₃O₂

MW 391.43

InChIKey OPRDZEHZHMIRBQ-PUZBGTOPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 1.3221

PSA 70.98

MR 121.175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.88898

PM7_Total_Energy_ev -4443.48208

PM7_Electronic_Energy_ev -33360.7521

PM7_Dipole_Debye 5.31269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -2.212

PM7_COSMO_Area_square_ang 418.82

PM7_COSMO_Volue_cubic_ang 454.6

PM7_Electron_Affinity_ev 2.212

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 6.016

PM7_Global_Hardness_ev 3.008

PM7_Global_Softness_ev 0.3324468085106383

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -0.752

PM7_Electrophilicity_ev 4.529321808510638

OPENEYE_Name 4-[[4-[2-(benzimidazol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenyl-oxazol-5-ol

SMILES c1ccc(cc1)c2nc(c(o2)O)C=c3ccc(=CC=C4N=c5ccccc5=N4)cc3

Canonical_SMILES Oc1oc(nc1/C=c/1cc/c(=CC=C2/N=c3c(=N2)cccc3)/cc1)c1ccccc1

InChI 1/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16,29H/b17-14-,18-16+

InChI_3D 1S/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16,29H/b17-14-,18-16-

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,13,11,10,9,8,24,25,23,16,15,14,17,18,21,19,20,22,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;;;d8;d9;d4;d5;d6s7;s8s9;s10s11;s12;s13s17;;s14;;d21;d15s21;d16;d19s24;d17s19;d20s21;d18s19;s22;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s29;/rC:9.3188,5.809,0;8.5081,5.2235,0;10.2336,5.405,0;;0,-1.0058,0;8.6132,4.2238,0;10.3387,4.4053,0;7.2987,-.5048,0;7.2986,1.2302,0;6.2935,-.5049,0;6.2934,1.2301,0;.868,.5079,0;.868,-1.5037,0;9.529,3.8096,0;7.7961,.3627,0;5.7857,.3626,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;9.6336,2.8151,0;9.2961,1.2288,0;10.2905,1.3347,0;8.7961,.3627,0;4.7857,.3625,0;4.2858,-.5035,0;2.6938,.311,0;8.89,2.1441,0;2.6938,-1.3184,0;10.9584,.5905,0;10.5031,2.3121,0;9.2665,6.3063,0;8.0516,5.4275,0;10.6376,5.6995,0;-.4337,.2487,0;-.4327,-1.2564,0;8.2078,3.9311,0;10.7961,4.2033,0;7.5494,-.9375,0;7.5492,1.6628,0;6.0448,-.9387,0;6.0447,1.6638,0;.868,1.0079,0;.8677,-2.0037,0;9.0462,-.0703,0;4.5357,.7955,0;4.5358,-.9365,0;10.8031,.1152,0;

Duplicates CHEMBL5190185_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t1.sdf

Formula	C₂₅H₁₇N₃O₂
MW	391.43
InChIKey	OPRDZEHZHMIRBQ-PUZBGTOPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	1.3221
PSA	70.98
MR	121.175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.88898
PM7_Total_Energy_ev	-4443.48208
PM7_Electronic_Energy_ev	-33360.7521
PM7_Dipole_Debye	5.31269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-2.212
PM7_COSMO_Area_square_ang	418.82
PM7_COSMO_Volue_cubic_ang	454.6
PM7_Electron_Affinity_ev	2.212
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	6.016
PM7_Global_Hardness_ev	3.008
PM7_Global_Softness_ev	0.3324468085106383
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-0.752
PM7_Electrophilicity_ev	4.529321808510638
OPENEYE_Name	4-[[4-[2-(benzimidazol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenyl-oxazol-5-ol
SMILES	c1ccc(cc1)c2nc(c(o2)O)C=c3ccc(=CC=C4N=c5ccccc5=N4)cc3
Canonical_SMILES	Oc1oc(nc1/C=c/1cc/c(=CC=C2/N=c3c(=N2)cccc3)/cc1)c1ccccc1
InChI	1/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16,29H/b17-14-,18-16+
InChI_3D	1S/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16,29H/b17-14-,18-16-
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,13,11,10,9,8,24,25,23,16,15,14,17,18,21,19,20,22,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;;;d8;d9;d4;d5;d6s7;s8s9;s10s11;s12;s13s17;;s14;;d21;d15s21;d16;d19s24;d17s19;d20s21;d18s19;s22;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s29;/rC:9.3188,5.809,0;8.5081,5.2235,0;10.2336,5.405,0;;0,-1.0058,0;8.6132,4.2238,0;10.3387,4.4053,0;7.2987,-.5048,0;7.2986,1.2302,0;6.2935,-.5049,0;6.2934,1.2301,0;.868,.5079,0;.868,-1.5037,0;9.529,3.8096,0;7.7961,.3627,0;5.7857,.3626,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;9.6336,2.8151,0;9.2961,1.2288,0;10.2905,1.3347,0;8.7961,.3627,0;4.7857,.3625,0;4.2858,-.5035,0;2.6938,.311,0;8.89,2.1441,0;2.6938,-1.3184,0;10.9584,.5905,0;10.5031,2.3121,0;9.2665,6.3063,0;8.0516,5.4275,0;10.6376,5.6995,0;-.4337,.2487,0;-.4327,-1.2564,0;8.2078,3.9311,0;10.7961,4.2033,0;7.5494,-.9375,0;7.5492,1.6628,0;6.0448,-.9387,0;6.0447,1.6638,0;.868,1.0079,0;.8677,-2.0037,0;9.0462,-.0703,0;4.5357,.7955,0;4.5358,-.9365,0;10.8031,.1152,0;
Duplicates	CHEMBL5190185_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t1.sdf