CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196703 (2539516)

Formula C₃₄H₃₉NO₇

MW 573.68

InChIKey WRZAKRHLEXEZFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 9

Number_Bonds 89

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.97

logP 4.4227

PSA 93.43

MR 157.336

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.24247

PM7_Total_Energy_ev -6951.79912

PM7_Electronic_Energy_ev -71856.49497

PM7_Dipole_Debye 7.50718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.177

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 547.79

PM7_COSMO_Volue_cubic_ang 683.75

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.177

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.4315492207792206

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-[4-(1-piperidyl)phenyl]prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)N9CCCCC9

Canonical_SMILES O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccc(cc1)N1CCCCC1

InChI 1/C34H39NO7/c1-19(2)32-27(41-32)28-34(42-28)31(3)14-13-22-23(18-38-29(22)37)24(31)17-25-33(34,40-25)30(32)39-26(36)12-9-20-7-10-21(11-8-20)35-15-5-4-6-16-35/h7-12,19,24-25,27-28,30H,4-6,13-18H2,1-3H3

InChI_3D 1S/C34H39NO7/c1-19(2)32-27(41-32)28-34(42-28)31(3)14-13-22-23(18-38-29(22)37)24(31)17-25-33(34,40-25)30(32)39-26(36)12-9-20-7-10-21(11-8-20)35-15-5-4-6-16-35/h7-12,19,24-25,27-28,30H,4-6,13-18H2,1-3H3/b12-9+/t24-,25-,27-,28-,30+,31-,32-,33+,34+/m0/s1

AuxInfo 1/0/N:32,33,31,16,17,18,1,2,10,3,4,11,13,15,20,21,19,14,34,5,6,7,8,22,23,12,25,24,9,26,27,30,28,29,35,37,36,38,42,39,41,40/E:(1,2)(5,6)(7,8)(10,11)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s7;s8;s13;;s16;s16;;s17;s18;s8s19;s19;;s24;;s15s22;s23s26;s24s27s28;s25s26;s27;;;s30s32s33;s6s20s21;d9;d12;s9s14;s23s28;s24s29;s25s30;s12s26;s1;s2;s3;s4;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;/rC:.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,5.0208,0;0,3.0104,0;-4.582,9.8422,0;-3.9392,9.0762,0;-5.5092,9.4676,0;0,6.0208,0;.866,6.5208,0;.866,7.5208,0;-4.24,10.7819,0;-4.4692,8.2282,0;-3.2552,10.9556,0;;-.8675,.4975,0;.8675,.4975,0;-2.3116,8.4838,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9544,9.2499,0;-1.3268,8.6575,0;-1.2856,11.3029,0;-.3008,11.4765,0;0,9.7708,0;-2.6124,10.1895,0;-.9848,9.5972,0;-1.6276,10.3632,0;.342,10.7105,0;-3.5972,10.0159,0;2.3285,11.0516,0;2.9262,9.7699,0;1.9865,10.112,0;0,2.0104,0;-6.3573,9.9976,0;1.732,8.0208,0;-5.4394,8.4701,0;-.342,8.8311,0;-2.2704,11.1292,0;.684,11.6502,0;0,8.0208,0;1.3001,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.433,6.2708,0;1.299,6.2708,0;-4.24,11.2819,0;-4.7324,10.8688,0;-4.6402,7.7583,0;-4.0198,8.009,0;-2.8222,11.2056,0;-3.4262,11.4254,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.7446,8.2338,0;-2.1406,8.014,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.462,9.3367,0;-1.24,8.1651,0;-1.3724,11.7953,0;-.3876,11.9689,0;.4924,9.684,0;-3.5104,9.5235,0;-3.684,10.5083,0;-4.0896,9.9291,0;2.7983,10.8806,0;1.8587,11.2227,0;2.4995,11.5215,0;2.7552,9.3001,0;3.0972,10.2398,0;3.396,9.5989,0;1.8155,9.6421,0;

Duplicates CHEMBL5196703

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196703.sdf

Formula	C₃₄H₃₉NO₇
MW	573.68
InChIKey	WRZAKRHLEXEZFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	9
Number_Bonds	89
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.97
logP	4.4227
PSA	93.43
MR	157.336
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.24247
PM7_Total_Energy_ev	-6951.79912
PM7_Electronic_Energy_ev	-71856.49497
PM7_Dipole_Debye	7.50718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.177
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	547.79
PM7_COSMO_Volue_cubic_ang	683.75
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.177
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.4315492207792206
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-[4-(1-piperidyl)phenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)N9CCCCC9
Canonical_SMILES	O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccc(cc1)N1CCCCC1
InChI	1/C34H39NO7/c1-19(2)32-27(41-32)28-34(42-28)31(3)14-13-22-23(18-38-29(22)37)24(31)17-25-33(34,40-25)30(32)39-26(36)12-9-20-7-10-21(11-8-20)35-15-5-4-6-16-35/h7-12,19,24-25,27-28,30H,4-6,13-18H2,1-3H3
InChI_3D	1S/C34H39NO7/c1-19(2)32-27(41-32)28-34(42-28)31(3)14-13-22-23(18-38-29(22)37)24(31)17-25-33(34,40-25)30(32)39-26(36)12-9-20-7-10-21(11-8-20)35-15-5-4-6-16-35/h7-12,19,24-25,27-28,30H,4-6,13-18H2,1-3H3/b12-9+/t24-,25-,27-,28-,30+,31-,32-,33+,34+/m0/s1
AuxInfo	1/0/N:32,33,31,16,17,18,1,2,10,3,4,11,13,15,20,21,19,14,34,5,6,7,8,22,23,12,25,24,9,26,27,30,28,29,35,37,36,38,42,39,41,40/E:(1,2)(5,6)(7,8)(10,11)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s7;s8;s13;;s16;s16;;s17;s18;s8s19;s19;;s24;;s15s22;s23s26;s24s27s28;s25s26;s27;;;s30s32s33;s6s20s21;d9;d12;s9s14;s23s28;s24s29;s25s30;s12s26;s1;s2;s3;s4;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;/rC:.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,5.0208,0;0,3.0104,0;-4.582,9.8422,0;-3.9392,9.0762,0;-5.5092,9.4676,0;0,6.0208,0;.866,6.5208,0;.866,7.5208,0;-4.24,10.7819,0;-4.4692,8.2282,0;-3.2552,10.9556,0;;-.8675,.4975,0;.8675,.4975,0;-2.3116,8.4838,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9544,9.2499,0;-1.3268,8.6575,0;-1.2856,11.3029,0;-.3008,11.4765,0;0,9.7708,0;-2.6124,10.1895,0;-.9848,9.5972,0;-1.6276,10.3632,0;.342,10.7105,0;-3.5972,10.0159,0;2.3285,11.0516,0;2.9262,9.7699,0;1.9865,10.112,0;0,2.0104,0;-6.3573,9.9976,0;1.732,8.0208,0;-5.4394,8.4701,0;-.342,8.8311,0;-2.2704,11.1292,0;.684,11.6502,0;0,8.0208,0;1.3001,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.433,6.2708,0;1.299,6.2708,0;-4.24,11.2819,0;-4.7324,10.8688,0;-4.6402,7.7583,0;-4.0198,8.009,0;-2.8222,11.2056,0;-3.4262,11.4254,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.7446,8.2338,0;-2.1406,8.014,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.462,9.3367,0;-1.24,8.1651,0;-1.3724,11.7953,0;-.3876,11.9689,0;.4924,9.684,0;-3.5104,9.5235,0;-3.684,10.5083,0;-4.0896,9.9291,0;2.7983,10.8806,0;1.8587,11.2227,0;2.4995,11.5215,0;2.7552,9.3001,0;3.0972,10.2398,0;3.396,9.5989,0;1.8155,9.6421,0;
Duplicates	CHEMBL5196703
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196703.sdf