CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185025_p0 (2526779)

Formula C₂₇H₃₃NO₇

MW 483.56

InChIKey CSAPQDDZYJTXOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.6871

PSA 79.6

MR 138.726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.4752

PM7_Total_Energy_ev -6012.37319

PM7_Electronic_Energy_ev -53765.22351

PM7_Dipole_Debye 2.49289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 515.46

PM7_COSMO_Volue_cubic_ang 578.5

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.6055298906130755

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-(4-pyrrolidin-1-ylbutoxy)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCCN4CCCC4)OC)OC)OC)OC

Canonical_SMILES COc1cc(OCCCCN2CCCC2)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC

InChI 1/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3

InChI_3D 1S/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3

AuxInfo 1/0/N:22,20,21,23,16,17,24,25,1,2,18,19,26,27,3,5,4,6,11,9,10,12,8,7,14,13,15,28,29,33,31,32,35,34,30/E:(5,6)(11,12)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;;;;;;s24;s24;s25;s18s19s26;d14;s8s13;s9s20;s10s21;s11s22;s12s27;s15s23;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:5.4823,4.4158,0;6.346,3.9117,0;6.3525,5.9169,0;3.7474,8.4293,0;2.0024,8.4205,0;5.4811,5.4158,0;2.8725,6.9183,0;3.7441,7.4223,0;7.2174,4.4128,0;7.2251,5.4179,0;2.8723,8.9251,0;2.0074,7.4199,0;4.6152,5.916,0;2.8731,5.9168,0;3.7435,5.4119,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.0764,2.9088,0;8.9571,5.4149,0;1.9988,10.4208,0;2.8761,3.1624,0;.4977,3.5426,0;.4962,4.5426,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;2.0067,5.4174,0;4.6166,6.9251,0;8.0811,3.9088,0;8.092,5.9164,0;2.8673,9.9251,0;.4932,6.5426,0;3.7424,3.6619,0;5.0488,4.1665,0;6.3444,3.4117,0;6.3519,6.4169,0;4.1798,8.6803,0;1.5685,8.669,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.5764,2.9111,0;8.5764,2.9064,0;8.074,2.4088,0;8.7064,4.9824,0;9.2079,5.8475,0;9.3897,5.1642,0;1.751,9.9865,0;2.2466,10.855,0;1.5645,10.6686,0;2.6264,3.5956,0;3.1258,2.7293,0;2.4429,2.9127,0;.9977,3.5434,0;-.0023,3.5418,0;-.0038,4.5418,0;.9962,4.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;

Duplicates CHEMBL5185025_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p0.sdf

Formula	C₂₇H₃₃NO₇
MW	483.56
InChIKey	CSAPQDDZYJTXOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.6871
PSA	79.6
MR	138.726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.4752
PM7_Total_Energy_ev	-6012.37319
PM7_Electronic_Energy_ev	-53765.22351
PM7_Dipole_Debye	2.49289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	515.46
PM7_COSMO_Volue_cubic_ang	578.5
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.6055298906130755
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-(4-pyrrolidin-1-ylbutoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCCN4CCCC4)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OCCCCN2CCCC2)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC
InChI	1/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3
InChI_3D	1S/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3
AuxInfo	1/0/N:22,20,21,23,16,17,24,25,1,2,18,19,26,27,3,5,4,6,11,9,10,12,8,7,14,13,15,28,29,33,31,32,35,34,30/E:(5,6)(11,12)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;;;;;;s24;s24;s25;s18s19s26;d14;s8s13;s9s20;s10s21;s11s22;s12s27;s15s23;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:5.4823,4.4158,0;6.346,3.9117,0;6.3525,5.9169,0;3.7474,8.4293,0;2.0024,8.4205,0;5.4811,5.4158,0;2.8725,6.9183,0;3.7441,7.4223,0;7.2174,4.4128,0;7.2251,5.4179,0;2.8723,8.9251,0;2.0074,7.4199,0;4.6152,5.916,0;2.8731,5.9168,0;3.7435,5.4119,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.0764,2.9088,0;8.9571,5.4149,0;1.9988,10.4208,0;2.8761,3.1624,0;.4977,3.5426,0;.4962,4.5426,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;2.0067,5.4174,0;4.6166,6.9251,0;8.0811,3.9088,0;8.092,5.9164,0;2.8673,9.9251,0;.4932,6.5426,0;3.7424,3.6619,0;5.0488,4.1665,0;6.3444,3.4117,0;6.3519,6.4169,0;4.1798,8.6803,0;1.5685,8.669,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.5764,2.9111,0;8.5764,2.9064,0;8.074,2.4088,0;8.7064,4.9824,0;9.2079,5.8475,0;9.3897,5.1642,0;1.751,9.9865,0;2.2466,10.855,0;1.5645,10.6686,0;2.6264,3.5956,0;3.1258,2.7293,0;2.4429,2.9127,0;.9977,3.5434,0;-.0023,3.5418,0;-.0038,4.5418,0;.9962,4.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;
Duplicates	CHEMBL5185025_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p0.sdf