CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111738 (12813)

Formula C₃₇H₅₆N₂O₉

MW 672.86

InChIKey DTIAZGPBXRHMOA-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 8

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.01

logP 4.8699

PSA 174.65

MR 182.667

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.2499

PM7_Total_Energy_ev -8332.10408

PM7_Electronic_Energy_ev -104990.88326

PM7_Dipole_Debye 5.96625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 574.31

PM7_COSMO_Volue_cubic_ang 843.24

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.0596476326172732

OPENEYE_Name [(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] ~{N}-[7-[3-(4-hydroxyphenyl)propanoylamino]heptyl]carbamate

SMILES c1cc(ccc1CCC(=O)NCCCCCCCNC(=O)OC2C(C3C(C(CCC3(C)C)O)(C4(C2(OC(CC4=O)(C=C)C)C)O)C)O)O

Canonical_SMILES C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)NCCCCCCCNC(=O)CCc1ccc(cc1)O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O

InChI 1/C37H56N2O9/c1-7-34(4)23-27(42)37(46)35(5)26(41)19-20-33(2,3)30(35)29(44)31(36(37,6)48-34)47-32(45)39-22-12-10-8-9-11-21-38-28(43)18-15-24-13-16-25(40)17-14-24/h7,13-14,16-17,26,29-31,40-41,44,46H,1,8-12,15,18-23H2,2-6H3,(H,38,43)(H,39,45)/f/h38-39H

InChI_3D 1S/C37H56N2O9/c1-7-34(4)23-27(42)37(46)35(5)26(41)19-20-33(2,3)30(35)29(44)31(36(37,6)48-34)47-32(45)39-22-12-10-8-9-11-21-38-28(43)18-15-24-13-16-25(40)17-14-24/h7,13-14,16-17,26,29-31,40-41,44,46H,1,8-12,15,18-23H2,2-6H3,(H,38,43)(H,39,45)/t26-,29-,30-,31-,34-,35-,36+,37-/m0/s1

AuxInfo 1/1/N:8,26,27,24,25,28,9,31,32,33,34,35,1,2,29,3,4,30,13,14,36,37,12,5,6,16,7,10,17,15,18,11,22,20,21,23,19,38,39,44,45,40,41,46,42,47,48,43/E:(2,3)(13,14)(16,17)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;s7;;s13;;s13;s15;s17;s7;s9s12;s15s16s19;s14s15;s18s19;s20;s21;s22;s22;s23;s5;s10s29;;s31;s31;s32;s33;s34;s35;s10s36;s11s37;d7;d10;d11;s20s23;s6;s16;s17;s19;s11s18;s1;s2;s3;s4;s8;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s44;s45;s46;s47;/rC:-5.3952,15.5557,0;-7.1051,15.2612,0;-5.5658,16.5463,0;-7.2756,16.2519,0;-6.1657,14.9182,0;-6.5069,16.8994,0;-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-5.6566,11.9617,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-5.996,13.9327,0;-5.8263,12.9472,0;-5.7463,7.38,0;-5.916,8.3655,0;-5.5766,6.3945,0;-6.0857,9.351,0;-5.4069,5.409,0;-6.2555,10.3365,0;-5.2372,4.4235,0;-6.4252,11.322,0;-5.0675,3.438,0;-3.0392,-1.722,0;-4.7182,11.6159,0;-3.3605,3.732,0;-4.5316,.8935,0;-6.6766,17.8849,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-2.5266,.8762,0;-3.9594,2.1068,0;-4.9263,15.3821,0;-7.4889,14.9408,0;-5.1806,16.865,0;-7.7453,16.4234,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-6.4887,13.8478,0;-5.5032,14.0175,0;-5.3335,13.0321,0;-6.319,12.8623,0;-6.2391,7.2951,0;-5.2536,7.4649,0;-5.4233,8.4504,0;-6.4088,8.2806,0;-6.0693,6.3097,0;-5.0838,6.4794,0;-5.593,9.4358,0;-6.5785,9.2661,0;-5.8996,5.3242,0;-4.9141,5.4939,0;-5.7627,10.4213,0;-6.7482,10.2516,0;-5.7299,4.3387,0;-4.7444,4.5084,0;-6.8943,11.4949,0;-5.4518,3.1182,0;-6.2923,18.2048,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;-2.7731,1.3112,0;

Duplicates CHEMBL111738

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111738.sdf

Formula	C₃₇H₅₆N₂O₉
MW	672.86
InChIKey	DTIAZGPBXRHMOA-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	8
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.01
logP	4.8699
PSA	174.65
MR	182.667
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.2499
PM7_Total_Energy_ev	-8332.10408
PM7_Electronic_Energy_ev	-104990.88326
PM7_Dipole_Debye	5.96625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	574.31
PM7_COSMO_Volue_cubic_ang	843.24
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.0596476326172732
OPENEYE_Name	[(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] ~{N}-[7-[3-(4-hydroxyphenyl)propanoylamino]heptyl]carbamate
SMILES	c1cc(ccc1CCC(=O)NCCCCCCCNC(=O)OC2C(C3C(C(CCC3(C)C)O)(C4(C2(OC(CC4=O)(C=C)C)C)O)C)O)O
Canonical_SMILES	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)NCCCCCCCNC(=O)CCc1ccc(cc1)O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
InChI	1/C37H56N2O9/c1-7-34(4)23-27(42)37(46)35(5)26(41)19-20-33(2,3)30(35)29(44)31(36(37,6)48-34)47-32(45)39-22-12-10-8-9-11-21-38-28(43)18-15-24-13-16-25(40)17-14-24/h7,13-14,16-17,26,29-31,40-41,44,46H,1,8-12,15,18-23H2,2-6H3,(H,38,43)(H,39,45)/f/h38-39H
InChI_3D	1S/C37H56N2O9/c1-7-34(4)23-27(42)37(46)35(5)26(41)19-20-33(2,3)30(35)29(44)31(36(37,6)48-34)47-32(45)39-22-12-10-8-9-11-21-38-28(43)18-15-24-13-16-25(40)17-14-24/h7,13-14,16-17,26,29-31,40-41,44,46H,1,8-12,15,18-23H2,2-6H3,(H,38,43)(H,39,45)/t26-,29-,30-,31-,34-,35-,36+,37-/m0/s1
AuxInfo	1/1/N:8,26,27,24,25,28,9,31,32,33,34,35,1,2,29,3,4,30,13,14,36,37,12,5,6,16,7,10,17,15,18,11,22,20,21,23,19,38,39,44,45,40,41,46,42,47,48,43/E:(2,3)(13,14)(16,17)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;s7;;s13;;s13;s15;s17;s7;s9s12;s15s16s19;s14s15;s18s19;s20;s21;s22;s22;s23;s5;s10s29;;s31;s31;s32;s33;s34;s35;s10s36;s11s37;d7;d10;d11;s20s23;s6;s16;s17;s19;s11s18;s1;s2;s3;s4;s8;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s44;s45;s46;s47;/rC:-5.3952,15.5557,0;-7.1051,15.2612,0;-5.5658,16.5463,0;-7.2756,16.2519,0;-6.1657,14.9182,0;-6.5069,16.8994,0;-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-5.6566,11.9617,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-5.996,13.9327,0;-5.8263,12.9472,0;-5.7463,7.38,0;-5.916,8.3655,0;-5.5766,6.3945,0;-6.0857,9.351,0;-5.4069,5.409,0;-6.2555,10.3365,0;-5.2372,4.4235,0;-6.4252,11.322,0;-5.0675,3.438,0;-3.0392,-1.722,0;-4.7182,11.6159,0;-3.3605,3.732,0;-4.5316,.8935,0;-6.6766,17.8849,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-2.5266,.8762,0;-3.9594,2.1068,0;-4.9263,15.3821,0;-7.4889,14.9408,0;-5.1806,16.865,0;-7.7453,16.4234,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-6.4887,13.8478,0;-5.5032,14.0175,0;-5.3335,13.0321,0;-6.319,12.8623,0;-6.2391,7.2951,0;-5.2536,7.4649,0;-5.4233,8.4504,0;-6.4088,8.2806,0;-6.0693,6.3097,0;-5.0838,6.4794,0;-5.593,9.4358,0;-6.5785,9.2661,0;-5.8996,5.3242,0;-4.9141,5.4939,0;-5.7627,10.4213,0;-6.7482,10.2516,0;-5.7299,4.3387,0;-4.7444,4.5084,0;-6.8943,11.4949,0;-5.4518,3.1182,0;-6.2923,18.2048,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;-2.7731,1.3112,0;
Duplicates	CHEMBL111738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111738.sdf