CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199139 (2542081)

Formula C₃₂H₅₀N₂O₇

MW 574.76

InChIKey YQRQHKHQTJZPHP-NSJMMFDCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.86

logP 4.7707

PSA 109.86

MR 162.04

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.52712

PM7_Total_Energy_ev -7044.86081

PM7_Electronic_Energy_ev -73464.5851

PM7_Dipole_Debye 6.89124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 594.94

PM7_COSMO_Volue_cubic_ang 754.3

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 2.1581315804117973

OPENEYE_Name [(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R})-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] piperidine-1-carboxylate

SMILES C(=CC1C(C2(CC(O1)(C)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)N4CCCCC4)C)C

Canonical_SMILES O=C(N[C@@H]1C[C@H](C)[C@@H](O[C@@H]1C)C/C=C(/C=C/[C@H]1OC(C)(C)C[C@]2([C@@H]1O)CO2)C)/C=C[C@@H](OC(=O)N1CCCCC1)C

InChI 1/C32H50N2O7/c1-21(11-14-27-29(36)32(20-38-32)19-31(5,6)41-27)10-13-26-22(2)18-25(24(4)40-26)33-28(35)15-12-23(3)39-30(37)34-16-8-7-9-17-34/h10-12,14-15,22-27,29,36H,7-9,13,16-20H2,1-6H3,(H,33,35)/f/h33H

InChI_3D 1S/C32H50N2O7/c1-21(11-14-27-29(36)32(20-38-32)19-31(5,6)41-27)10-13-26-22(2)18-25(24(4)40-26)33-28(35)15-12-23(3)39-30(37)34-16-8-7-9-17-34/h10-12,14-15,22-27,29,36H,7-9,13,16-20H2,1-6H3,(H,33,35)/b14-11+,15-12-,21-10+/t22-,23-,24+,25+,26-,27+,29+,32+/m0/s1

AuxInfo 1/1/N:25,26,30,27,28,29,9,10,11,5,1,4,31,3,2,14,15,12,13,16,6,18,32,22,19,21,17,7,20,8,24,23,34,33,35,40,36,37,41,39,38/E:(5,6)(8,9)(16,17)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;s9;s9;;;s10;s11;;s3;s12;s12;s17;s18;s19;s13s16s20;s13;s6;s18;s22;s24;s24;;s5s21;s4s30;s8s14s15;s7s19;d7;d8;s16s23;s17s24;s21s22;s20;s8s32;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s40;/rC:3.8257,12.7345,0;.634,5.3764,0;3.0628,13.3811,0;.134,4.5104,0;4.4101,11.104,0;3.6472,11.7506,0;.134,6.2425,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;3.3244,6.7683,0;2.3753,16.8439,0;-.8675,1.5027,0;.8675,1.5027,0;1.0057,16.4847,0;3.3752,15.103,0;4.0929,7.4081,0;2.384,7.1085,0;2.3696,15.1063,0;3.9193,8.3982,0;2.2104,8.0986,0;1.8724,15.9739,0;3.3809,16.8406,0;2.7059,11.4132,0;4.9635,5.89,0;1.3309,9.6115,0;5.0265,17.4359,0;3.0815,18.5648,0;-1.866,4.5104,0;4.2316,10.1201,0;-.866,4.5104,0;0,2.0104,0;.634,7.1085,0;-.866,6.2425,0;.866,3.5104,0;.9968,15.4786,0;3.8836,15.9673,0;2.9772,8.7485,0;.7231,14.5131,0;-.866,3.5104,0;4.2964,12.9032,0;1.134,5.3764,0;2.5921,13.2124,0;.384,4.0774,0;4.8808,11.2728,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.0744,6.3353,0;3.7068,6.4461,0;2.4633,17.3361,0;1.9057,17.0155,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1809,16.953,0;.5141,16.5758,0;3.8439,14.9289,0;4.5631,7.5782,0;2.2976,6.616,0;2.4548,14.6136,0;4.4193,8.3967,0;1.7407,7.9271,0;2.5372,11.8839,0;2.8746,10.9425,0;2.2352,11.2445,0;4.5298,5.6413,0;5.3972,6.1388,0;5.2122,5.4563,0;1.7632,9.8628,0;.8986,9.3602,0;1.0796,10.0438,0;5.1966,16.9658,0;4.8564,17.9061,0;5.4966,17.606,0;3.5741,18.6503,0;2.5888,18.4792,0;2.9959,19.0574,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;3.7397,10.2093,0;4.7236,10.0309,0;-.866,5.0104,0;.384,7.5415,0;.6347,14.021,0;

Duplicates CHEMBL5199139

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199139.sdf

Formula	C₃₂H₅₀N₂O₇
MW	574.76
InChIKey	YQRQHKHQTJZPHP-NSJMMFDCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.86
logP	4.7707
PSA	109.86
MR	162.04
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.52712
PM7_Total_Energy_ev	-7044.86081
PM7_Electronic_Energy_ev	-73464.5851
PM7_Dipole_Debye	6.89124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	594.94
PM7_COSMO_Volue_cubic_ang	754.3
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	2.1581315804117973
OPENEYE_Name	[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R})-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] piperidine-1-carboxylate
SMILES	C(=CC1C(C2(CC(O1)(C)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)N4CCCCC4)C)C
Canonical_SMILES	O=C(N[C@@H]1C[C@H](C)[C@@H](O[C@@H]1C)C/C=C(/C=C/[C@H]1OC(C)(C)C[C@]2([C@@H]1O)CO2)C)/C=C[C@@H](OC(=O)N1CCCCC1)C
InChI	1/C32H50N2O7/c1-21(11-14-27-29(36)32(20-38-32)19-31(5,6)41-27)10-13-26-22(2)18-25(24(4)40-26)33-28(35)15-12-23(3)39-30(37)34-16-8-7-9-17-34/h10-12,14-15,22-27,29,36H,7-9,13,16-20H2,1-6H3,(H,33,35)/f/h33H
InChI_3D	1S/C32H50N2O7/c1-21(11-14-27-29(36)32(20-38-32)19-31(5,6)41-27)10-13-26-22(2)18-25(24(4)40-26)33-28(35)15-12-23(3)39-30(37)34-16-8-7-9-17-34/h10-12,14-15,22-27,29,36H,7-9,13,16-20H2,1-6H3,(H,33,35)/b14-11+,15-12-,21-10+/t22-,23-,24+,25+,26-,27+,29+,32+/m0/s1
AuxInfo	1/1/N:25,26,30,27,28,29,9,10,11,5,1,4,31,3,2,14,15,12,13,16,6,18,32,22,19,21,17,7,20,8,24,23,34,33,35,40,36,37,41,39,38/E:(5,6)(8,9)(16,17)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;s9;s9;;;s10;s11;;s3;s12;s12;s17;s18;s19;s13s16s20;s13;s6;s18;s22;s24;s24;;s5s21;s4s30;s8s14s15;s7s19;d7;d8;s16s23;s17s24;s21s22;s20;s8s32;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s40;/rC:3.8257,12.7345,0;.634,5.3764,0;3.0628,13.3811,0;.134,4.5104,0;4.4101,11.104,0;3.6472,11.7506,0;.134,6.2425,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;3.3244,6.7683,0;2.3753,16.8439,0;-.8675,1.5027,0;.8675,1.5027,0;1.0057,16.4847,0;3.3752,15.103,0;4.0929,7.4081,0;2.384,7.1085,0;2.3696,15.1063,0;3.9193,8.3982,0;2.2104,8.0986,0;1.8724,15.9739,0;3.3809,16.8406,0;2.7059,11.4132,0;4.9635,5.89,0;1.3309,9.6115,0;5.0265,17.4359,0;3.0815,18.5648,0;-1.866,4.5104,0;4.2316,10.1201,0;-.866,4.5104,0;0,2.0104,0;.634,7.1085,0;-.866,6.2425,0;.866,3.5104,0;.9968,15.4786,0;3.8836,15.9673,0;2.9772,8.7485,0;.7231,14.5131,0;-.866,3.5104,0;4.2964,12.9032,0;1.134,5.3764,0;2.5921,13.2124,0;.384,4.0774,0;4.8808,11.2728,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.0744,6.3353,0;3.7068,6.4461,0;2.4633,17.3361,0;1.9057,17.0155,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1809,16.953,0;.5141,16.5758,0;3.8439,14.9289,0;4.5631,7.5782,0;2.2976,6.616,0;2.4548,14.6136,0;4.4193,8.3967,0;1.7407,7.9271,0;2.5372,11.8839,0;2.8746,10.9425,0;2.2352,11.2445,0;4.5298,5.6413,0;5.3972,6.1388,0;5.2122,5.4563,0;1.7632,9.8628,0;.8986,9.3602,0;1.0796,10.0438,0;5.1966,16.9658,0;4.8564,17.9061,0;5.4966,17.606,0;3.5741,18.6503,0;2.5888,18.4792,0;2.9959,19.0574,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;3.7397,10.2093,0;4.7236,10.0309,0;-.866,5.0104,0;.384,7.5415,0;.6347,14.021,0;
Duplicates	CHEMBL5199139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199139.sdf