CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195998_p0 (2538754)

Formula C₅₀H₇₄N₂O₅

MW 783.15

InChIKey JCMCAQYPHWKBLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 137

Rotat_Bonds 18

Unbranched_Chain 11

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 10.4

logP 11.2068

PSA 103.78

MR 234.327

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.01932

PM7_Total_Energy_ev -8989.89885

PM7_Electronic_Energy_ev -131786.82818

PM7_Dipole_Debye 8.56519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 694.31

PM7_COSMO_Volue_cubic_ang 1065.47

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.1835

PM7_Electronigativity_ev 4.1835

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.139830327668419

OPENEYE_Name 10-[3-(2-aminoethyl)indol-1-yl]decyl (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(cn2CCCCCCCCCCOC(=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)CCCCCCCCCCOC(=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/C50H74N2O5/c1-33(2)36-20-24-50(46(55)56-29-17-13-11-9-8-10-12-16-28-52-32-35(22-27-51)37-18-14-15-19-40(37)52)26-25-47(5)39(44(36)50)30-41-45-48(47,6)23-21-38(34(3)4)49(45,7)42(53)31-43(54)57-41/h14-15,18-19,32,36,38-39,41-42,44-45,53H,1,3,8-13,16-17,20-31,51H2,2,4-7H3

InChI_3D 1S/C50H74N2O5/c1-33(2)36-20-24-50(46(55)56-29-17-13-11-9-8-10-12-16-28-52-32-35(22-27-51)37-18-14-15-19-40(37)52)26-25-47(5)39(44(36)50)30-41-45-48(47,6)23-21-38(34(3)4)49(45,7)42(53)31-43(54)57-41/h14-15,18-19,32,36,38-39,41-42,44-45,53H,1,3,8-13,16-17,20-31,51H2,2,4-7H3/t36-,38-,39+,41+,42+,44+,45-,47+,48+,49+,50-/m0/s1

AuxInfo 1/0/N:10,34,11,35,36,37,38,40,41,42,43,44,45,1,2,46,47,3,4,16,17,39,20,18,21,19,49,48,50,22,15,5,12,13,7,23,6,24,25,8,28,29,9,26,27,14,31,32,33,30,52,51,56,53,54,57,55/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s44;s45;s46;s39;s47;s5s8s48;s49;d9;d14;s9s28;s29;s14s50;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;s47;s47;s48;s48;s49;s49;s50;s50;s52;s52;s56;/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;6.3179,19.9321,0;9.9257,15.0823,0;.8646,18.6484,0;9.3379,15.8913,0;1.5592,19.3677,0;5.6555,13.235,0;5.4373,20.4059,0;7.8054,14.7302,0;2.8505,18.0308,0;6.9394,14.2302,0;5.2017,14.7948,0;3.4383,17.2218,0;4.6139,15.6038,0;6.4219,17.5355,0;7.5975,15.7084,0;3.2573,18.9444,0;6.0152,16.6219,0;6.603,15.8129,0;4.8396,18.2399,0;5.8341,18.3445,0;4.5178,20.0129,0;6.1962,14.8993,0;5.0207,16.5174,0;4.4329,17.3264,0;4.2518,19.0489,0;9.7446,16.8049,0;1.2836,20.329,0;5.6084,15.7084,0;3.7211,15.7277,0;3.8451,18.1354,0;3.0028,-1.2636,0;4.4706,6.7855,0;4.7796,7.7366,0;4.1616,5.8344,0;5.0886,8.6876,0;3.8526,4.8834,0;5.3976,9.6387,0;3.5436,3.9323,0;5.7066,10.5897,0;3.2346,2.9813,0;3.3117,-2.2146,0;6.0156,11.5408,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.127,20.5199,0;4.6773,13.0271,0;6.4965,18.9482,0;4.2053,21.7348,0;6.3246,12.4919,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.7223,14.6255,0;10.423,15.1346,0;.3794,18.7694,0;1.0024,18.1678,0;5.7663,20.7825,0;5.1434,20.8104,0;8.0088,14.2735,0;8.2809,14.8848,0;2.436,18.3104,0;2.5032,17.6712,0;6.5678,13.8957,0;7.2333,13.8257,0;4.7523,14.5756,0;5.3395,14.3142,0;2.9889,17.0026,0;3.5762,16.7412,0;4.1994,15.8834,0;4.2666,15.2441,0;6.8364,17.2559,0;6.7692,17.8951,0;7.5975,16.2084,0;3.2921,19.4432,0;5.7213,17.0264,0;6.853,16.2459,0;5.1335,17.8354,0;5.5713,18.7698,0;4.0183,20.0353,0;10.2014,16.6015,0;9.2879,17.0082,0;9.948,17.2617,0;1.7642,20.4668,0;.803,20.1912,0;1.1458,20.8096,0;5.2039,15.4145,0;6.013,16.0023,0;5.9023,15.3039,0;3.2643,15.931,0;4.1779,15.5243,0;3.5177,15.2709,0;3.3883,18.3388,0;4.3018,17.932,0;3.6417,17.6786,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.9951,6.94,0;4.9461,6.631,0;4.3041,7.8911,0;5.2551,7.5821,0;3.686,5.9889,0;4.6371,5.6799,0;4.6131,8.8421,0;5.5641,8.5331,0;3.377,5.0379,0;4.3281,4.7289,0;4.9221,9.7932,0;5.8731,9.4842,0;3.068,4.0868,0;4.0191,3.7778,0;5.2311,10.7442,0;6.1821,10.4352,0;3.7101,2.8268,0;2.759,3.1358,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.5401,11.6953,0;6.4911,11.3863,0;3.2861,-3.5373,0;4.1098,-3.2697,0;3.7346,21.9034,0;

Duplicates CHEMBL5195998_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195998_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195998_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195998_p0.sdf

Formula	C₅₀H₇₄N₂O₅
MW	783.15
InChIKey	JCMCAQYPHWKBLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	137
Rotat_Bonds	18
Unbranched_Chain	11
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	10.4
logP	11.2068
PSA	103.78
MR	234.327
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.01932
PM7_Total_Energy_ev	-8989.89885
PM7_Electronic_Energy_ev	-131786.82818
PM7_Dipole_Debye	8.56519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	694.31
PM7_COSMO_Volue_cubic_ang	1065.47
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.1835
PM7_Electronigativity_ev	4.1835
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.139830327668419
OPENEYE_Name	10-[3-(2-aminoethyl)indol-1-yl]decyl (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(cn2CCCCCCCCCCOC(=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)CCCCCCCCCCOC(=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/C50H74N2O5/c1-33(2)36-20-24-50(46(55)56-29-17-13-11-9-8-10-12-16-28-52-32-35(22-27-51)37-18-14-15-19-40(37)52)26-25-47(5)39(44(36)50)30-41-45-48(47,6)23-21-38(34(3)4)49(45,7)42(53)31-43(54)57-41/h14-15,18-19,32,36,38-39,41-42,44-45,53H,1,3,8-13,16-17,20-31,51H2,2,4-7H3
InChI_3D	1S/C50H74N2O5/c1-33(2)36-20-24-50(46(55)56-29-17-13-11-9-8-10-12-16-28-52-32-35(22-27-51)37-18-14-15-19-40(37)52)26-25-47(5)39(44(36)50)30-41-45-48(47,6)23-21-38(34(3)4)49(45,7)42(53)31-43(54)57-41/h14-15,18-19,32,36,38-39,41-42,44-45,53H,1,3,8-13,16-17,20-31,51H2,2,4-7H3/t36-,38-,39+,41+,42+,44+,45-,47+,48+,49+,50-/m0/s1
AuxInfo	1/0/N:10,34,11,35,36,37,38,40,41,42,43,44,45,1,2,46,47,3,4,16,17,39,20,18,21,19,49,48,50,22,15,5,12,13,7,23,6,24,25,8,28,29,9,26,27,14,31,32,33,30,52,51,56,53,54,57,55/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s44;s45;s46;s39;s47;s5s8s48;s49;d9;d14;s9s28;s29;s14s50;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;s47;s47;s48;s48;s49;s49;s50;s50;s52;s52;s56;/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;6.3179,19.9321,0;9.9257,15.0823,0;.8646,18.6484,0;9.3379,15.8913,0;1.5592,19.3677,0;5.6555,13.235,0;5.4373,20.4059,0;7.8054,14.7302,0;2.8505,18.0308,0;6.9394,14.2302,0;5.2017,14.7948,0;3.4383,17.2218,0;4.6139,15.6038,0;6.4219,17.5355,0;7.5975,15.7084,0;3.2573,18.9444,0;6.0152,16.6219,0;6.603,15.8129,0;4.8396,18.2399,0;5.8341,18.3445,0;4.5178,20.0129,0;6.1962,14.8993,0;5.0207,16.5174,0;4.4329,17.3264,0;4.2518,19.0489,0;9.7446,16.8049,0;1.2836,20.329,0;5.6084,15.7084,0;3.7211,15.7277,0;3.8451,18.1354,0;3.0028,-1.2636,0;4.4706,6.7855,0;4.7796,7.7366,0;4.1616,5.8344,0;5.0886,8.6876,0;3.8526,4.8834,0;5.3976,9.6387,0;3.5436,3.9323,0;5.7066,10.5897,0;3.2346,2.9813,0;3.3117,-2.2146,0;6.0156,11.5408,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.127,20.5199,0;4.6773,13.0271,0;6.4965,18.9482,0;4.2053,21.7348,0;6.3246,12.4919,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.7223,14.6255,0;10.423,15.1346,0;.3794,18.7694,0;1.0024,18.1678,0;5.7663,20.7825,0;5.1434,20.8104,0;8.0088,14.2735,0;8.2809,14.8848,0;2.436,18.3104,0;2.5032,17.6712,0;6.5678,13.8957,0;7.2333,13.8257,0;4.7523,14.5756,0;5.3395,14.3142,0;2.9889,17.0026,0;3.5762,16.7412,0;4.1994,15.8834,0;4.2666,15.2441,0;6.8364,17.2559,0;6.7692,17.8951,0;7.5975,16.2084,0;3.2921,19.4432,0;5.7213,17.0264,0;6.853,16.2459,0;5.1335,17.8354,0;5.5713,18.7698,0;4.0183,20.0353,0;10.2014,16.6015,0;9.2879,17.0082,0;9.948,17.2617,0;1.7642,20.4668,0;.803,20.1912,0;1.1458,20.8096,0;5.2039,15.4145,0;6.013,16.0023,0;5.9023,15.3039,0;3.2643,15.931,0;4.1779,15.5243,0;3.5177,15.2709,0;3.3883,18.3388,0;4.3018,17.932,0;3.6417,17.6786,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.9951,6.94,0;4.9461,6.631,0;4.3041,7.8911,0;5.2551,7.5821,0;3.686,5.9889,0;4.6371,5.6799,0;4.6131,8.8421,0;5.5641,8.5331,0;3.377,5.0379,0;4.3281,4.7289,0;4.9221,9.7932,0;5.8731,9.4842,0;3.068,4.0868,0;4.0191,3.7778,0;5.2311,10.7442,0;6.1821,10.4352,0;3.7101,2.8268,0;2.759,3.1358,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.5401,11.6953,0;6.4911,11.3863,0;3.2861,-3.5373,0;4.1098,-3.2697,0;3.7346,21.9034,0;
Duplicates	CHEMBL5195998_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195998_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195998_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195998_p0.sdf