CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198798_s0 (2541734)

Formula C₂₉H₄₁NO₇

MW 515.65

InChIKey JJXPZUSMBHTAMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.65

logP 5.5949

PSA 75.69

MR 143.899

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.43661

PM7_Total_Energy_ev -6367.82093

PM7_Electronic_Energy_ev -60390.80448

PM7_Dipole_Debye 2.69541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 573.49

PM7_COSMO_Volue_cubic_ang 641.43

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.1727638523182597

OPENEYE_Name ~{N},~{N}-dibutyl-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide

SMILES c1c(cc(c(c1OC)OC)OC)C2CCc3c(cc(cc3OC)OCC(=O)N(CCCC)CCCC)O2

Canonical_SMILES CCCCN(C(=O)COc1cc2O[C@H](CCc2c(c1)OC)c1cc(OC)c(c(c1)OC)OC)CCCC

InChI 1/C29H41NO7/c1-7-9-13-30(14-10-8-2)28(31)19-36-21-17-24(32-3)22-11-12-23(37-25(22)18-21)20-15-26(33-4)29(35-6)27(16-20)34-5/h15-18,23H,7-14,19H2,1-6H3

InChI_3D 1S/C29H41NO7/c1-7-9-13-30(14-10-8-2)28(31)19-36-21-17-24(32-3)22-11-12-23(37-25(22)18-21)20-15-26(33-4)29(35-6)27(16-20)34-5/h15-18,23H,7-14,19H2,1-6H3/t23-/m1/s1

AuxInfo 1/0/N:17,18,21,19,20,22,24,25,26,27,14,15,28,29,1,2,4,3,23,5,10,6,16,11,7,8,9,13,12,30,31,35,33,34,36,37,32/E:(1,2)(4,5)(7,8)(9,10)(13,14)(15,16)(26,27)(33,34)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s6;s14;s5s15;;;;;;;s13;s17;s18;s24;s25;s26;s27;s13s28s29;d13;s7s16;s8s19;s9s20;s11s21;s12s22;s10s23;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4761,4.9953,0;-6.9222,-1.0151,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-3.4731,3.9953,0;-6.0577,-.5125,0;-3.4701,2.9953,0;-5.1931,-.0099,0;-3.4671,1.9953,0;-4.3286,.4927,0;-3.4641,.9953,0;-2.5936,-.5021,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.9761,4.9938,0;-2.9761,4.9968,0;-3.4776,5.4953,0;-7.1735,-.5828,0;-6.6709,-1.4473,0;-7.3544,-1.2663,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.4807,.5682,0;-1.9833,1.4328,0;-3.9731,3.9938,0;-2.9731,3.9968,0;-5.8064,-.9447,0;-6.309,-.0802,0;-3.9701,2.9938,0;-2.9701,2.9968,0;-4.9418,-.4421,0;-5.4444,.4224,0;-3.9671,1.9938,0;-2.9671,1.9968,0;-4.0773,.0605,0;-4.5799,.925,0;

Duplicates CHEMBL5198798_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198798_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198798_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198798_s0.sdf

Formula	C₂₉H₄₁NO₇
MW	515.65
InChIKey	JJXPZUSMBHTAMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.65
logP	5.5949
PSA	75.69
MR	143.899
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.43661
PM7_Total_Energy_ev	-6367.82093
PM7_Electronic_Energy_ev	-60390.80448
PM7_Dipole_Debye	2.69541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	573.49
PM7_COSMO_Volue_cubic_ang	641.43
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.1727638523182597
OPENEYE_Name	~{N},~{N}-dibutyl-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide
SMILES	c1c(cc(c(c1OC)OC)OC)C2CCc3c(cc(cc3OC)OCC(=O)N(CCCC)CCCC)O2
Canonical_SMILES	CCCCN(C(=O)COc1cc2O[C@H](CCc2c(c1)OC)c1cc(OC)c(c(c1)OC)OC)CCCC
InChI	1/C29H41NO7/c1-7-9-13-30(14-10-8-2)28(31)19-36-21-17-24(32-3)22-11-12-23(37-25(22)18-21)20-15-26(33-4)29(35-6)27(16-20)34-5/h15-18,23H,7-14,19H2,1-6H3
InChI_3D	1S/C29H41NO7/c1-7-9-13-30(14-10-8-2)28(31)19-36-21-17-24(32-3)22-11-12-23(37-25(22)18-21)20-15-26(33-4)29(35-6)27(16-20)34-5/h15-18,23H,7-14,19H2,1-6H3/t23-/m1/s1
AuxInfo	1/0/N:17,18,21,19,20,22,24,25,26,27,14,15,28,29,1,2,4,3,23,5,10,6,16,11,7,8,9,13,12,30,31,35,33,34,36,37,32/E:(1,2)(4,5)(7,8)(9,10)(13,14)(15,16)(26,27)(33,34)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s6;s14;s5s15;;;;;;;s13;s17;s18;s24;s25;s26;s27;s13s28s29;d13;s7s16;s8s19;s9s20;s11s21;s12s22;s10s23;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4761,4.9953,0;-6.9222,-1.0151,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-3.4731,3.9953,0;-6.0577,-.5125,0;-3.4701,2.9953,0;-5.1931,-.0099,0;-3.4671,1.9953,0;-4.3286,.4927,0;-3.4641,.9953,0;-2.5936,-.5021,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.9761,4.9938,0;-2.9761,4.9968,0;-3.4776,5.4953,0;-7.1735,-.5828,0;-6.6709,-1.4473,0;-7.3544,-1.2663,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.4807,.5682,0;-1.9833,1.4328,0;-3.9731,3.9938,0;-2.9731,3.9968,0;-5.8064,-.9447,0;-6.309,-.0802,0;-3.9701,2.9938,0;-2.9701,2.9968,0;-4.9418,-.4421,0;-5.4444,.4224,0;-3.9671,1.9938,0;-2.9671,1.9968,0;-4.0773,.0605,0;-4.5799,.925,0;
Duplicates	CHEMBL5198798_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198798_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198798_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198798_s0.sdf