CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198716_p7 (2541641)

Formula C₂₅H₂₆N₄O₅

MW 462.5

InChIKey FPYCNCUOBVIUQK-LFVPTZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 4.4111

PSA 128.43

MR 137.688

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.44525

PM7_Total_Energy_ev -5637.97495

PM7_Electronic_Energy_ev -55009.36178

PM7_Dipole_Debye 35.74222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.547

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 395.5

PM7_COSMO_Volue_cubic_ang 542.48

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 6.547

PM7_Energy_Gap_ev 5.345

PM7_Global_Hardness_ev 2.6725

PM7_Global_Softness_ev 0.37418147801683815

PM7_Chemical_Potential_ev -3.8745

PM7_Electronigativity_ev 3.8745

PM7_Back_Donation_Energy_ev -0.668125

PM7_Electrophilicity_ev 2.80855944808232

OPENEYE_Name 2-[4-[(1~{S})-1,4-diazepan-4-ium-1-yl]phenyl]-8-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)oxy]-7-hydroxy-4-oxo-chromen-5-olate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3[O-])O)Oc4c(n[nH]c4C)C)N5CCC[NH2+]CC5

Canonical_SMILES Cc1[nH]nc(c1Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)N1CC[NH2+]CCC1)O)C

InChI 1/C25H26N4O5/c1-14-23(15(2)28-27-14)34-24-20(32)12-18(30)22-19(31)13-21(33-25(22)24)16-4-6-17(7-5-16)29-10-3-8-26-9-11-29/h4-7,12-13,26,30,32H,3,8-11H2,1-2H3,(H,27,28)/f/h30h,26-27H

InChI_3D 1S/C25H26N4O5/c1-14-23(15(2)28-27-14)34-24-20(32)12-18(30)22-19(31)13-21(33-25(22)24)16-4-6-17(7-5-16)29-10-3-8-26-9-11-29/h4-7,12-13,26,30,32H,3,8-11H2,1-2H3,(H,27,28)/p+1

AuxInfo 1/1/N:24,25,19,1,2,3,4,20,22,21,23,5,16,14,15,6,8,10,18,11,17,7,13,12,9,28,26,27,29,32,30,33,31,34/E:(1,2)(4,5)(6,7)(14,15)(27,28)/F:25,24,19,1,2,3,4,20,22,21,23,5,16,15,14,6,8,10,18,11,17,7,13,12,9,28,27,26,29,32,30,33,31,34/E:(4,5)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;d5s7;s5;s9d11;;s13;d13;;s6d16;s7s16;;s19;s19;;s22;s14;s15;d14;s15s26;s20s22;s8s21s23;d18;s9s17;s10;s11;s12s13;s1;s2;s3;s4;s5;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s33;s28;/rC:1.9745,3.9328,0;.2395,3.9252,0;1.9789,2.9276,0;.244,2.92,0;1.9432,9.6955,0;1.1048,4.4265,0;1.0843,8.1868,0;1.1137,2.4161,0;1.9589,7.688,0;1.0815,9.1868,0;2.8175,9.1985,0;2.8303,8.1928,0;4.3644,5.5786,0;3.5604,4.9841,0;5.178,4.9946,0;.2223,6.6752,0;1.0971,6.1765,0;.2196,7.6815,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.6077,5.288,0;6.1269,5.3103,0;3.8718,4.0334,0;4.8763,4.0396,0;1.6314,-.783,0;1.1181,1.4161,0;-.6484,8.178,0;1.9693,6.6839,0;.2123,9.6814,0;3.6786,9.7069,0;4.352,7.3286,0;2.4061,4.1853,0;-.1942,4.1739,0;2.4138,2.6808,0;-.1887,2.6693,0;1.9391,10.1954,0;-.2097,6.4234,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;2.7597,5.7643,0;2.4558,4.8116,0;2.1314,5.4399,0;6.2847,4.8358,0;5.9691,5.7847,0;6.6013,5.4681,0;5.1731,3.6372,0;2.0825,-.9986,0;3.6737,10.2069,0;1.5212,-1.2707,0;

Duplicates CHEMBL5198716_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198716_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198716_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198716_p7.sdf

Formula	C₂₅H₂₆N₄O₅
MW	462.5
InChIKey	FPYCNCUOBVIUQK-LFVPTZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	4.4111
PSA	128.43
MR	137.688
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.44525
PM7_Total_Energy_ev	-5637.97495
PM7_Electronic_Energy_ev	-55009.36178
PM7_Dipole_Debye	35.74222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.547
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	395.5
PM7_COSMO_Volue_cubic_ang	542.48
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	6.547
PM7_Energy_Gap_ev	5.345
PM7_Global_Hardness_ev	2.6725
PM7_Global_Softness_ev	0.37418147801683815
PM7_Chemical_Potential_ev	-3.8745
PM7_Electronigativity_ev	3.8745
PM7_Back_Donation_Energy_ev	-0.668125
PM7_Electrophilicity_ev	2.80855944808232
OPENEYE_Name	2-[4-[(1~{S})-1,4-diazepan-4-ium-1-yl]phenyl]-8-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)oxy]-7-hydroxy-4-oxo-chromen-5-olate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3[O-])O)Oc4c(n[nH]c4C)C)N5CCC[NH2+]CC5
Canonical_SMILES	Cc1[nH]nc(c1Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)N1CC[NH2+]CCC1)O)C
InChI	1/C25H26N4O5/c1-14-23(15(2)28-27-14)34-24-20(32)12-18(30)22-19(31)13-21(33-25(22)24)16-4-6-17(7-5-16)29-10-3-8-26-9-11-29/h4-7,12-13,26,30,32H,3,8-11H2,1-2H3,(H,27,28)/f/h30h,26-27H
InChI_3D	1S/C25H26N4O5/c1-14-23(15(2)28-27-14)34-24-20(32)12-18(30)22-19(31)13-21(33-25(22)24)16-4-6-17(7-5-16)29-10-3-8-26-9-11-29/h4-7,12-13,26,30,32H,3,8-11H2,1-2H3,(H,27,28)/p+1
AuxInfo	1/1/N:24,25,19,1,2,3,4,20,22,21,23,5,16,14,15,6,8,10,18,11,17,7,13,12,9,28,26,27,29,32,30,33,31,34/E:(1,2)(4,5)(6,7)(14,15)(27,28)/F:25,24,19,1,2,3,4,20,22,21,23,5,16,15,14,6,8,10,18,11,17,7,13,12,9,28,27,26,29,32,30,33,31,34/E:(4,5)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;d5s7;s5;s9d11;;s13;d13;;s6d16;s7s16;;s19;s19;;s22;s14;s15;d14;s15s26;s20s22;s8s21s23;d18;s9s17;s10;s11;s12s13;s1;s2;s3;s4;s5;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s33;s28;/rC:1.9745,3.9328,0;.2395,3.9252,0;1.9789,2.9276,0;.244,2.92,0;1.9432,9.6955,0;1.1048,4.4265,0;1.0843,8.1868,0;1.1137,2.4161,0;1.9589,7.688,0;1.0815,9.1868,0;2.8175,9.1985,0;2.8303,8.1928,0;4.3644,5.5786,0;3.5604,4.9841,0;5.178,4.9946,0;.2223,6.6752,0;1.0971,6.1765,0;.2196,7.6815,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.6077,5.288,0;6.1269,5.3103,0;3.8718,4.0334,0;4.8763,4.0396,0;1.6314,-.783,0;1.1181,1.4161,0;-.6484,8.178,0;1.9693,6.6839,0;.2123,9.6814,0;3.6786,9.7069,0;4.352,7.3286,0;2.4061,4.1853,0;-.1942,4.1739,0;2.4138,2.6808,0;-.1887,2.6693,0;1.9391,10.1954,0;-.2097,6.4234,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;2.7597,5.7643,0;2.4558,4.8116,0;2.1314,5.4399,0;6.2847,4.8358,0;5.9691,5.7847,0;6.6013,5.4681,0;5.1731,3.6372,0;2.0825,-.9986,0;3.6737,10.2069,0;1.5212,-1.2707,0;
Duplicates	CHEMBL5198716_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198716_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198716_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198716_p7.sdf