CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189390_p0 (2531458)

Formula C₄₁H₅₇NO₇

MW 675.9

InChIKey YRXPDOFFPQIVJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 110

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.3

logP 7.9779

PSA 99.21

MR 193.312

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.81079

PM7_Total_Energy_ev -8059.44847

PM7_Electronic_Energy_ev -104090.5651

PM7_Dipole_Debye 3.13532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 605.69

PM7_COSMO_Volue_cubic_ang 890.21

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.571442933462846

OPENEYE_Name (8~{S},14~{R})-7-[3-(diethylamino)propoxy]-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone

SMILES c1c2c(c3c(c1OCCCN(CC)CC)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C

Canonical_SMILES CCN(CCCOc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)CC

InChI 1/C41H57NO7/c1-15-42(16-2)18-17-19-47-23-20-24-28(26(22(5)6)29-32(43)38(7,8)36(45)40(11,12)34(29)48-24)31-27(23)25(21(3)4)30-33(44)39(9,10)37(46)41(13,14)35(30)49-31/h20-22,25-26H,15-19H2,1-14H3

InChI_3D 1S/C41H57NO7/c1-15-42(16-2)18-17-19-47-23-20-24-28(26(22(5)6)29-32(43)38(7,8)36(45)40(11,12)34(29)48-24)31-27(23)25(21(3)4)30-33(44)39(9,10)37(46)41(13,14)35(30)49-31/h20-22,25-26H,15-19H2,1-14H3/t25-,26+/m0/s1

AuxInfo 1/0/N:29,30,33,34,31,32,25,26,27,28,21,22,23,24,36,37,35,38,39,1,41,40,6,4,16,15,3,2,7,8,5,11,12,9,10,13,14,19,20,17,18,42,43,44,45,46,49,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s17;s17;s18;s18;s19;s19;s20;s20;;;;;;;;s29;s30;s35;s35;s15s31s32;s16s33s34;s36s37s38;d11;d12;d13;d14;s4s9;s5s10;s6s39;s1;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;3.4759,.0101,0;4.3366,1.5272,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;4.3883,-5.4843,0;7.8524,-5.4635,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;6.1023,-2.4739,0;5.2513,-4.9791,0;6.9833,-4.9687,0;6.1083,-3.4739,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;6.1143,-4.4739,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;4.6409,-5.9158,0;4.1357,-5.0528,0;3.9568,-5.7369,0;7.605,-5.898,0;8.0997,-5.0289,0;8.2869,-5.7108,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;6.6023,-2.4709,0;5.6023,-2.4769,0;5.5039,-5.4106,0;4.9987,-4.5476,0;7.2307,-4.5342,0;6.7359,-5.4032,0;5.6083,-3.4769,0;6.6083,-3.4709,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;

Duplicates CHEMBL5189390_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189390_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189390_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189390_p0.sdf

Formula	C₄₁H₅₇NO₇
MW	675.9
InChIKey	YRXPDOFFPQIVJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	110
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.3
logP	7.9779
PSA	99.21
MR	193.312
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.81079
PM7_Total_Energy_ev	-8059.44847
PM7_Electronic_Energy_ev	-104090.5651
PM7_Dipole_Debye	3.13532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	605.69
PM7_COSMO_Volue_cubic_ang	890.21
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.571442933462846
OPENEYE_Name	(8~{S},14~{R})-7-[3-(diethylamino)propoxy]-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES	c1c2c(c3c(c1OCCCN(CC)CC)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C
Canonical_SMILES	CCN(CCCOc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)CC
InChI	1/C41H57NO7/c1-15-42(16-2)18-17-19-47-23-20-24-28(26(22(5)6)29-32(43)38(7,8)36(45)40(11,12)34(29)48-24)31-27(23)25(21(3)4)30-33(44)39(9,10)37(46)41(13,14)35(30)49-31/h20-22,25-26H,15-19H2,1-14H3
InChI_3D	1S/C41H57NO7/c1-15-42(16-2)18-17-19-47-23-20-24-28(26(22(5)6)29-32(43)38(7,8)36(45)40(11,12)34(29)48-24)31-27(23)25(21(3)4)30-33(44)39(9,10)37(46)41(13,14)35(30)49-31/h20-22,25-26H,15-19H2,1-14H3/t25-,26+/m0/s1
AuxInfo	1/0/N:29,30,33,34,31,32,25,26,27,28,21,22,23,24,36,37,35,38,39,1,41,40,6,4,16,15,3,2,7,8,5,11,12,9,10,13,14,19,20,17,18,42,43,44,45,46,49,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s17;s17;s18;s18;s19;s19;s20;s20;;;;;;;;s29;s30;s35;s35;s15s31s32;s16s33s34;s36s37s38;d11;d12;d13;d14;s4s9;s5s10;s6s39;s1;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;3.4759,.0101,0;4.3366,1.5272,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;4.3883,-5.4843,0;7.8524,-5.4635,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;6.1023,-2.4739,0;5.2513,-4.9791,0;6.9833,-4.9687,0;6.1083,-3.4739,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;6.1143,-4.4739,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;4.6409,-5.9158,0;4.1357,-5.0528,0;3.9568,-5.7369,0;7.605,-5.898,0;8.0997,-5.0289,0;8.2869,-5.7108,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;6.6023,-2.4709,0;5.6023,-2.4769,0;5.5039,-5.4106,0;4.9987,-4.5476,0;7.2307,-4.5342,0;6.7359,-5.4032,0;5.6083,-3.4769,0;6.6083,-3.4709,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;
Duplicates	CHEMBL5189390_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189390_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189390_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189390_p0.sdf