CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197403 (2540272)

Formula C₃₀H₂₈N₄O₅

MW 524.58

InChIKey HBHOZZXDUXCWRA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 5.46

PSA 115.06

MR 157.058

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.33059

PM7_Total_Energy_ev -6281.24318

PM7_Electronic_Energy_ev -59535.5732

PM7_Dipole_Debye 5.70512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 502.19

PM7_COSMO_Volue_cubic_ang 615.69

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 2.685842830390583

OPENEYE_Name 8-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)oxy]-5,7-dihydroxy-2-[4-(4-phenylpiperazin-1-yl)phenyl]chromen-4-one

SMILES c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)c4cc(=O)c5c(o4)c(c(cc5O)O)Oc6c(n[nH]c6C)C

Canonical_SMILES Cc1[nH]nc(c1Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)N1CCN(CC1)c1ccccc1)O)C

InChI 1/C30H28N4O5/c1-18-28(19(2)32-31-18)39-29-25(37)16-23(35)27-24(36)17-26(38-30(27)29)20-8-10-22(11-9-20)34-14-12-33(13-15-34)21-6-4-3-5-7-21/h3-11,16-17,35,37H,12-15H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C30H28N4O5/c1-18-28(19(2)32-31-18)39-29-25(37)16-23(35)27-24(36)17-26(38-30(27)29)20-8-10-22(11-9-20)34-14-12-33(13-15-34)21-6-4-3-5-7-21/h3-11,16-17,35,37H,12-15H2,1-2H3,(H,31,32)

AuxInfo 1/1/N:29,30,1,2,3,6,7,4,5,8,9,25,26,27,28,10,22,20,21,11,13,14,16,24,17,23,12,19,18,15,31,32,33,34,37,35,38,36,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(31,32)/F:30,29,1,2,3,6,7,4,5,8,9,25,26,27,28,10,22,21,20,11,13,14,16,24,17,23,12,19,18,15,32,31,33,34,37,35,38,36,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;;d6s7;s8d9;d12;d10s12;s10;s15d17;;s19;d19;;s11d22;s12s22;;;s25;s26;s20;s21;d20;s21s31;s13s25s26;s14s27s28;d24;s15s23;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s32;s37;s38;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,4.7755,0;-.0001,4.7755,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,3.7703,0;-.0001,3.7703,0;1.7289,10.5382,0;.8674,5.273,0;.8634,9.0334,0;.8674,-1.4976,0;.8674,3.2626,0;1.7359,8.5308,0;.865,10.0334,0;2.6011,10.0374,0;2.6094,9.0317,0;4.132,6.4108,0;3.3254,5.8198,0;4.9431,5.8232,0;-.0052,7.5256,0;.8674,7.023,0;-.0035,8.5319,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.3741,6.1279,0;5.8933,6.1347,0;3.6326,4.8677,0;4.6372,4.8695,0;.8674,-.4976,0;.8674,1.5126,0;-.8693,9.0322,0;1.7418,7.5266,0;-.0019,10.5318,0;3.4644,10.542,0;4.1273,8.1608,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1676,5.0261,0;-.4327,5.0261,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1686,3.5216,0;-.4338,3.5216,0;1.727,11.0382,0;-.4383,7.2757,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.5281,6.6036,0;2.22,5.6522,0;1.8984,6.2819,0;6.0491,5.6595,0;5.7376,6.6098,0;6.3684,6.2904,0;4.9322,4.4658,0;-.4345,10.2811,0;3.4617,11.042,0;

Duplicates CHEMBL5197403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197403.sdf

Formula	C₃₀H₂₈N₄O₅
MW	524.58
InChIKey	HBHOZZXDUXCWRA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	5.46
PSA	115.06
MR	157.058
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.33059
PM7_Total_Energy_ev	-6281.24318
PM7_Electronic_Energy_ev	-59535.5732
PM7_Dipole_Debye	5.70512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	502.19
PM7_COSMO_Volue_cubic_ang	615.69
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	2.685842830390583
OPENEYE_Name	8-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)oxy]-5,7-dihydroxy-2-[4-(4-phenylpiperazin-1-yl)phenyl]chromen-4-one
SMILES	c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)c4cc(=O)c5c(o4)c(c(cc5O)O)Oc6c(n[nH]c6C)C
Canonical_SMILES	Cc1[nH]nc(c1Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)N1CCN(CC1)c1ccccc1)O)C
InChI	1/C30H28N4O5/c1-18-28(19(2)32-31-18)39-29-25(37)16-23(35)27-24(36)17-26(38-30(27)29)20-8-10-22(11-9-20)34-14-12-33(13-15-34)21-6-4-3-5-7-21/h3-11,16-17,35,37H,12-15H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C30H28N4O5/c1-18-28(19(2)32-31-18)39-29-25(37)16-23(35)27-24(36)17-26(38-30(27)29)20-8-10-22(11-9-20)34-14-12-33(13-15-34)21-6-4-3-5-7-21/h3-11,16-17,35,37H,12-15H2,1-2H3,(H,31,32)
AuxInfo	1/1/N:29,30,1,2,3,6,7,4,5,8,9,25,26,27,28,10,22,20,21,11,13,14,16,24,17,23,12,19,18,15,31,32,33,34,37,35,38,36,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(31,32)/F:30,29,1,2,3,6,7,4,5,8,9,25,26,27,28,10,22,21,20,11,13,14,16,24,17,23,12,19,18,15,32,31,33,34,37,35,38,36,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;;d6s7;s8d9;d12;d10s12;s10;s15d17;;s19;d19;;s11d22;s12s22;;;s25;s26;s20;s21;d20;s21s31;s13s25s26;s14s27s28;d24;s15s23;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s32;s37;s38;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.7349,4.7755,0;-.0001,4.7755,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,3.7703,0;-.0001,3.7703,0;1.7289,10.5382,0;.8674,5.273,0;.8634,9.0334,0;.8674,-1.4976,0;.8674,3.2626,0;1.7359,8.5308,0;.865,10.0334,0;2.6011,10.0374,0;2.6094,9.0317,0;4.132,6.4108,0;3.3254,5.8198,0;4.9431,5.8232,0;-.0052,7.5256,0;.8674,7.023,0;-.0035,8.5319,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.3741,6.1279,0;5.8933,6.1347,0;3.6326,4.8677,0;4.6372,4.8695,0;.8674,-.4976,0;.8674,1.5126,0;-.8693,9.0322,0;1.7418,7.5266,0;-.0019,10.5318,0;3.4644,10.542,0;4.1273,8.1608,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;2.1676,5.0261,0;-.4327,5.0261,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1686,3.5216,0;-.4338,3.5216,0;1.727,11.0382,0;-.4383,7.2757,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.5281,6.6036,0;2.22,5.6522,0;1.8984,6.2819,0;6.0491,5.6595,0;5.7376,6.6098,0;6.3684,6.2904,0;4.9322,4.4658,0;-.4345,10.2811,0;3.4617,11.042,0;
Duplicates	CHEMBL5197403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197403.sdf