CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187629_p0 (2529547)

Formula C₄₆H₆₆N₂O₅

MW 727.04

InChIKey PPZPTIKFZJCLEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 11

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.43

logP 9.6464

PSA 103.78

MR 215.099

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.79527

PM7_Total_Energy_ev -8390.15174

PM7_Electronic_Energy_ev -119854.61663

PM7_Dipole_Debye 4.84535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 624.23

PM7_COSMO_Volue_cubic_ang 958.42

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.252

PM7_Electronigativity_ev 4.252

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.2096680518210707

OPENEYE_Name 6-[3-(2-aminoethyl)indol-1-yl]hexyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate

SMILES c1ccc2c(c1)c(cn2CCCCCCOC(=O)C34CCC(C3C5CC6C7C(C5(CC4)C)(CCC(C7(C(CC(=O)O6)O)C)C(=C)C)C)C(=C)C)CCN

Canonical_SMILES NCCc1cn(c2c1cccc2)CCCCCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C

InChI 1/C46H66N2O5/c1-29(2)32-16-20-46(42(51)52-25-13-9-8-12-24-48-28-31(18-23-47)33-14-10-11-15-36(33)48)22-21-43(5)35(40(32)46)26-37-41-44(43,6)19-17-34(30(3)4)45(41,7)38(49)27-39(50)53-37/h10-11,14-15,28,32,34-35,37-38,40-41,49H,1,3,8-9,12-13,16-27,47H2,2,4-7H3

InChI_3D 1S/C46H66N2O5/c1-29(2)32-16-20-46(42(51)52-25-13-9-8-12-24-48-28-31(18-23-47)33-14-10-11-15-36(33)48)22-21-43(5)35(40(32)46)26-37-41-44(43,6)19-17-34(30(3)4)45(41,7)38(49)27-39(50)53-37/h10-11,14-15,28,32,34-35,37-38,40-41,49H,1,3,8-9,12-13,16-27,47H2,2,4-7H3/t32-,34-,35+,37+,38+,40+,41-,43+,44+,45+,46-/m0/s1

AuxInfo 1/0/N:10,34,11,35,36,37,38,40,41,1,2,42,43,3,4,16,17,39,20,18,21,19,45,44,46,22,15,5,12,13,7,23,6,24,25,8,28,29,9,26,27,14,31,32,33,30,48,47,52,49,50,53,51/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;d10;d11;;s9;;;s16;;s17;s19;;s12s16;s13s17;s22;s23s25;;s22s27;s15;s14s18s19s26;s21s25;s20s27s31;s24s27s29;s12;s13;s31;s32;s33;s7;;s40;s40;s41;s42;s39;s43;s5s8s44;s45;d9;d14;s9s28;s29;s14s46;s1;s2;s3;s4;s5;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s48;s48;s52;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;15.2598,-2.3173,0;13.4567,3.452,0;11.2969,-5.2793,0;13.7658,2.501,0;12.2872,-5.1401,0;9.4523,1.0831,0;15.1256,-3.3083,0;11.9257,1.9436,0;11.6837,-4.0051,0;11.0121,1.5368,0;10.4475,-.2008,0;11.3746,-3.054,0;10.7566,-1.1519,0;13.382,-.8245,0;12.5948,1.2004,0;12.6618,-4.213,0;12.4038,-.6166,0;12.0948,.3344,0;13.0219,-2.5188,0;13.691,-1.7756,0;14.2672,-3.8212,0;11.1167,.5423,0;11.7347,-1.3598,0;12.0437,-2.3109,0;13.3309,-3.4698,0;14.7439,2.2931,0;12.9029,-5.9282,0;11.4257,-.4087,0;10.332,-1.947,0;12.3528,-3.2619,0;3.0028,-1.2636,0;4.9049,1.6499,0;5.856,1.3409,0;3.9539,1.959,0;6.807,1.0319,0;3.0028,2.268,0;3.3117,-2.2146,0;7.7581,.7229,0;2.6938,1.3169,0;3.6207,-3.1657,0;16.2109,-2.0083,0;9.2444,2.0612,0;14.5688,-1.5945,0;15.4765,-5.086,0;8.7092,.4139,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;13.7913,3.8236,0;12.9677,3.556,0;11.1096,-5.7429,0;10.9891,-4.8853,0;15.6236,-3.2634,0;15.2801,-3.7838,0;11.6757,2.3766,0;12.3302,2.2375,0;11.6662,-4.5048,0;11.1885,-4.0747,0;10.523,1.4329,0;10.8576,2.0124,0;10.0061,-.4356,0;10.1397,.1932,0;10.9332,-3.2887,0;11.0668,-2.66,0;10.7391,-1.6516,0;10.2614,-1.2215,0;13.3994,-.3249,0;13.8771,-.755,0;12.9993,.9065,0;13.0858,-4.4779,0;12.5584,-1.0922,0;12.5921,.2821,0;12.8674,-2.0432,0;13.8806,-2.2383,0;13.9917,-4.2385,0;14.64,1.804,0;14.8479,2.7821,0;15.233,2.1891,0;13.2969,-5.6203,0;12.5089,-6.236,0;13.2107,-6.3222,0;10.9502,-.5633,0;11.9012,-.2542,0;11.2712,.0668,0;10.228,-2.4361,0;10.4359,-1.458,0;9.8429,-1.8431,0;12.2488,-3.751,0;12.4567,-2.7728,0;11.8637,-3.158,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7504,1.1744,0;5.0594,2.1255,0;6.0105,1.8165,0;5.7015,.8654,0;3.7994,1.4834,0;4.1084,2.4345,0;6.9615,1.5075,0;6.6525,.5564,0;2.5273,2.4225,0;3.1573,2.7435,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9126,1.1985,0;7.6036,.2474,0;3.2861,-3.5373,0;4.1098,-3.2697,0;15.3363,-5.566,0;

Duplicates CHEMBL5187629_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187629_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187629_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187629_p0.sdf

Formula	C₄₆H₆₆N₂O₅
MW	727.04
InChIKey	PPZPTIKFZJCLEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	11
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.43
logP	9.6464
PSA	103.78
MR	215.099
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.79527
PM7_Total_Energy_ev	-8390.15174
PM7_Electronic_Energy_ev	-119854.61663
PM7_Dipole_Debye	4.84535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	624.23
PM7_COSMO_Volue_cubic_ang	958.42
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.252
PM7_Electronigativity_ev	4.252
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.2096680518210707
OPENEYE_Name	6-[3-(2-aminoethyl)indol-1-yl]hexyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
SMILES	c1ccc2c(c1)c(cn2CCCCCCOC(=O)C34CCC(C3C5CC6C7C(C5(CC4)C)(CCC(C7(C(CC(=O)O6)O)C)C(=C)C)C)C(=C)C)CCN
Canonical_SMILES	NCCc1cn(c2c1cccc2)CCCCCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C
InChI	1/C46H66N2O5/c1-29(2)32-16-20-46(42(51)52-25-13-9-8-12-24-48-28-31(18-23-47)33-14-10-11-15-36(33)48)22-21-43(5)35(40(32)46)26-37-41-44(43,6)19-17-34(30(3)4)45(41,7)38(49)27-39(50)53-37/h10-11,14-15,28,32,34-35,37-38,40-41,49H,1,3,8-9,12-13,16-27,47H2,2,4-7H3
InChI_3D	1S/C46H66N2O5/c1-29(2)32-16-20-46(42(51)52-25-13-9-8-12-24-48-28-31(18-23-47)33-14-10-11-15-36(33)48)22-21-43(5)35(40(32)46)26-37-41-44(43,6)19-17-34(30(3)4)45(41,7)38(49)27-39(50)53-37/h10-11,14-15,28,32,34-35,37-38,40-41,49H,1,3,8-9,12-13,16-27,47H2,2,4-7H3/t32-,34-,35+,37+,38+,40+,41-,43+,44+,45+,46-/m0/s1
AuxInfo	1/0/N:10,34,11,35,36,37,38,40,41,1,2,42,43,3,4,16,17,39,20,18,21,19,45,44,46,22,15,5,12,13,7,23,6,24,25,8,28,29,9,26,27,14,31,32,33,30,48,47,52,49,50,53,51/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;d10;d11;;s9;;;s16;;s17;s19;;s12s16;s13s17;s22;s23s25;;s22s27;s15;s14s18s19s26;s21s25;s20s27s31;s24s27s29;s12;s13;s31;s32;s33;s7;;s40;s40;s41;s42;s39;s43;s5s8s44;s45;d9;d14;s9s28;s29;s14s46;s1;s2;s3;s4;s5;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s48;s48;s52;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;15.2598,-2.3173,0;13.4567,3.452,0;11.2969,-5.2793,0;13.7658,2.501,0;12.2872,-5.1401,0;9.4523,1.0831,0;15.1256,-3.3083,0;11.9257,1.9436,0;11.6837,-4.0051,0;11.0121,1.5368,0;10.4475,-.2008,0;11.3746,-3.054,0;10.7566,-1.1519,0;13.382,-.8245,0;12.5948,1.2004,0;12.6618,-4.213,0;12.4038,-.6166,0;12.0948,.3344,0;13.0219,-2.5188,0;13.691,-1.7756,0;14.2672,-3.8212,0;11.1167,.5423,0;11.7347,-1.3598,0;12.0437,-2.3109,0;13.3309,-3.4698,0;14.7439,2.2931,0;12.9029,-5.9282,0;11.4257,-.4087,0;10.332,-1.947,0;12.3528,-3.2619,0;3.0028,-1.2636,0;4.9049,1.6499,0;5.856,1.3409,0;3.9539,1.959,0;6.807,1.0319,0;3.0028,2.268,0;3.3117,-2.2146,0;7.7581,.7229,0;2.6938,1.3169,0;3.6207,-3.1657,0;16.2109,-2.0083,0;9.2444,2.0612,0;14.5688,-1.5945,0;15.4765,-5.086,0;8.7092,.4139,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;13.7913,3.8236,0;12.9677,3.556,0;11.1096,-5.7429,0;10.9891,-4.8853,0;15.6236,-3.2634,0;15.2801,-3.7838,0;11.6757,2.3766,0;12.3302,2.2375,0;11.6662,-4.5048,0;11.1885,-4.0747,0;10.523,1.4329,0;10.8576,2.0124,0;10.0061,-.4356,0;10.1397,.1932,0;10.9332,-3.2887,0;11.0668,-2.66,0;10.7391,-1.6516,0;10.2614,-1.2215,0;13.3994,-.3249,0;13.8771,-.755,0;12.9993,.9065,0;13.0858,-4.4779,0;12.5584,-1.0922,0;12.5921,.2821,0;12.8674,-2.0432,0;13.8806,-2.2383,0;13.9917,-4.2385,0;14.64,1.804,0;14.8479,2.7821,0;15.233,2.1891,0;13.2969,-5.6203,0;12.5089,-6.236,0;13.2107,-6.3222,0;10.9502,-.5633,0;11.9012,-.2542,0;11.2712,.0668,0;10.228,-2.4361,0;10.4359,-1.458,0;9.8429,-1.8431,0;12.2488,-3.751,0;12.4567,-2.7728,0;11.8637,-3.158,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7504,1.1744,0;5.0594,2.1255,0;6.0105,1.8165,0;5.7015,.8654,0;3.7994,1.4834,0;4.1084,2.4345,0;6.9615,1.5075,0;6.6525,.5564,0;2.5273,2.4225,0;3.1573,2.7435,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.9126,1.1985,0;7.6036,.2474,0;3.2861,-3.5373,0;4.1098,-3.2697,0;15.3363,-5.566,0;
Duplicates	CHEMBL5187629_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187629_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187629_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187629_p0.sdf