CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191819_t0 (2534158)

Formula C₃₃H₄₁NO₁₀

MW 611.69

InChIKey SGVNNRPLBCQYLY-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.26

logP 6.3752

PSA 165.86

MR 161.67

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.5892

PM7_Total_Energy_ev -7743.75545

PM7_Electronic_Energy_ev -84831.72064

PM7_Dipole_Debye 9.11667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 538.98

PM7_COSMO_Volue_cubic_ang 756.25

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -6.1175

PM7_Electronigativity_ev 6.1175

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 4.190326531183518

OPENEYE_Name (~{E})-11-[[(5~{R},5~{a}~{R},6~{S},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethyl-5-(4-nitrobenzoyl)oxy-3-oxo-5,5~{a},7,8,9,9~{b}-hexahydro-1~{H}-benzo[e]isobenzofuran-6-yl]methoxy]-11-oxo-undec-2-enoic acid

SMILES c1cc(ccc1C(=O)OC2C=C3C(=O)OCC3C4(C2C(CCC4)(C)COC(=O)CCCCCCCC=CC(=O)O)C)[N+](=O)[O-]

Canonical_SMILES O=C(OC[C@@]1(C)CCC[C@]2([C@H]1[C@@H](C=C1[C@@H]2COC1=O)OC(=O)c1ccc(cc1)[N](=O)O)C)CCCCCCC/C=C/C(=O)O

InChI 1/C33H41NO10/c1-32(21-43-28(37)12-9-7-5-3-4-6-8-11-27(35)36)17-10-18-33(2)25-20-42-31(39)24(25)19-26(29(32)33)44-30(38)22-13-15-23(16-14-22)34(40)41/h8,11,13-16,19,25-26,29H,3-7,9-10,12,17-18,20-21H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C33H42NO10/c1-32(21-43-28(37)12-9-7-5-3-4-6-8-11-27(35)36)17-10-18-33(2)25-20-42-31(39)24(25)19-26(29(32)33)44-30(38)22-13-15-23(16-14-22)34(40)41/h8,11,13-16,19,25-26,29H,3-7,9-10,12,17-18,20-21H2,1-2H3,(H,35,36)(H,40,41)/b11-8+/t25-,26+,29-,32+,33+/m0/s1

AuxInfo 1/1/N:25,24,31,29,33,26,32,11,30,15,10,27,1,2,3,4,17,16,7,18,28,5,6,8,20,19,13,14,21,12,9,23,22,34,38,42,39,37,36,35,40,41,44,43/E:(13,14)(15,16)(35,36)(40,41)/F:25,24,31,29,33,26,32,11,30,15,10,27,1,2,3,4,17,16,7,18,28,5,6,8,20,19,13,14,21,12,9,23,22,34,42,38,39,37,36,35,40,41,44,43/E:(13,14)(15,16)(40,41)/CRV:34.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;w10;s5;s10;;;s15;s15;;s7;s8s18;s19;s16s20s21;s17s21;s22;s23;s11;s14;s23;s26;s27;s29;s30;s31s32;s6;s34;d9;d12;d13;d14;d34;s9s18;s13;s12s19;s14s28;s1;s2;s3;s4;s7;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s42;/rC:3.6823,-4.4846,0;5.0121,-3.3701,0;4.328,-5.255,0;5.6578,-4.1405,0;4.0277,-3.5461,0;5.319,-5.0869,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;-6.6783,-9.5043,0;-5.6933,-9.6773,0;3.3853,-2.7796,0;-7.3205,-10.2709,0;-.5555,-3.5452,0;0,1.0056,0;.8679,1.5134,0;;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.5096,-1.2647,0;-5.0511,-8.9108,0;-1.1977,-4.3117,0;-.256,-1.8392,0;-4.4089,-8.1442,0;-1.84,-5.0782,0;-3.7667,-7.3777,0;-2.4822,-5.8447,0;-3.1244,-6.6112,0;5.9613,-5.8533,0;5.6188,-6.7928,0;5.2015,1.4663,0;2.4004,-2.9527,0;-6.9778,-11.2103,0;.4294,-3.7181,0;6.9463,-5.6802,0;3.817,2.5999,0;-8.3054,-10.0979,0;3.7279,-1.8401,0;-.8982,-2.6057,0;3.1898,-4.5704,0;5.1827,-2.9001,0;4.1553,-5.7242,0;6.15,-4.0525,0;3.9079,-.2477,0;-6.8496,-9.0346,0;-5.522,-10.147,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.3169,2.5515,0;2.8156,2.9976,0;2.2825,-.882,0;2.6019,1.0124,0;2.1698,.2506,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.8931,-.9439,0;1.1262,-1.5856,0;1.8305,-1.6482,0;-5.4344,-8.5896,0;-4.6678,-9.2319,0;-.8145,-4.6328,0;-1.581,-3.9906,0;.1273,-2.1603,0;-.6393,-1.5181,0;-4.7921,-7.8231,0;-4.0256,-8.4654,0;-1.4567,-5.3993,0;-2.2232,-4.7571,0;-4.1499,-7.0566,0;-3.3834,-7.6988,0;-2.0989,-6.1658,0;-2.8655,-5.5236,0;-3.5077,-6.2901,0;-2.7412,-6.9323,0;-8.6265,-10.4812,0;

Duplicates CHEMBL5191819_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191819_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191819_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191819_t0.sdf

Formula	C₃₃H₄₁NO₁₀
MW	611.69
InChIKey	SGVNNRPLBCQYLY-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.26
logP	6.3752
PSA	165.86
MR	161.67
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.5892
PM7_Total_Energy_ev	-7743.75545
PM7_Electronic_Energy_ev	-84831.72064
PM7_Dipole_Debye	9.11667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	538.98
PM7_COSMO_Volue_cubic_ang	756.25
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-6.1175
PM7_Electronigativity_ev	6.1175
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	4.190326531183518
OPENEYE_Name	(~{E})-11-[[(5~{R},5~{a}~{R},6~{S},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethyl-5-(4-nitrobenzoyl)oxy-3-oxo-5,5~{a},7,8,9,9~{b}-hexahydro-1~{H}-benzo[e]isobenzofuran-6-yl]methoxy]-11-oxo-undec-2-enoic acid
SMILES	c1cc(ccc1C(=O)OC2C=C3C(=O)OCC3C4(C2C(CCC4)(C)COC(=O)CCCCCCCC=CC(=O)O)C)[N+](=O)[O-]
Canonical_SMILES	O=C(OC[C@@]1(C)CCC[C@]2([C@H]1[C@@H](C=C1[C@@H]2COC1=O)OC(=O)c1ccc(cc1)[N](=O)O)C)CCCCCCC/C=C/C(=O)O
InChI	1/C33H41NO10/c1-32(21-43-28(37)12-9-7-5-3-4-6-8-11-27(35)36)17-10-18-33(2)25-20-42-31(39)24(25)19-26(29(32)33)44-30(38)22-13-15-23(16-14-22)34(40)41/h8,11,13-16,19,25-26,29H,3-7,9-10,12,17-18,20-21H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C33H42NO10/c1-32(21-43-28(37)12-9-7-5-3-4-6-8-11-27(35)36)17-10-18-33(2)25-20-42-31(39)24(25)19-26(29(32)33)44-30(38)22-13-15-23(16-14-22)34(40)41/h8,11,13-16,19,25-26,29H,3-7,9-10,12,17-18,20-21H2,1-2H3,(H,35,36)(H,40,41)/b11-8+/t25-,26+,29-,32+,33+/m0/s1
AuxInfo	1/1/N:25,24,31,29,33,26,32,11,30,15,10,27,1,2,3,4,17,16,7,18,28,5,6,8,20,19,13,14,21,12,9,23,22,34,38,42,39,37,36,35,40,41,44,43/E:(13,14)(15,16)(35,36)(40,41)/F:25,24,31,29,33,26,32,11,30,15,10,27,1,2,3,4,17,16,7,18,28,5,6,8,20,19,13,14,21,12,9,23,22,34,42,38,39,37,36,35,40,41,44,43/E:(13,14)(15,16)(40,41)/CRV:34.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;w10;s5;s10;;;s15;s15;;s7;s8s18;s19;s16s20s21;s17s21;s22;s23;s11;s14;s23;s26;s27;s29;s30;s31s32;s6;s34;d9;d12;d13;d14;d34;s9s18;s13;s12s19;s14s28;s1;s2;s3;s4;s7;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s42;/rC:3.6823,-4.4846,0;5.0121,-3.3701,0;4.328,-5.255,0;5.6578,-4.1405,0;4.0277,-3.5461,0;5.319,-5.0869,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;-6.6783,-9.5043,0;-5.6933,-9.6773,0;3.3853,-2.7796,0;-7.3205,-10.2709,0;-.5555,-3.5452,0;0,1.0056,0;.8679,1.5134,0;;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.5096,-1.2647,0;-5.0511,-8.9108,0;-1.1977,-4.3117,0;-.256,-1.8392,0;-4.4089,-8.1442,0;-1.84,-5.0782,0;-3.7667,-7.3777,0;-2.4822,-5.8447,0;-3.1244,-6.6112,0;5.9613,-5.8533,0;5.6188,-6.7928,0;5.2015,1.4663,0;2.4004,-2.9527,0;-6.9778,-11.2103,0;.4294,-3.7181,0;6.9463,-5.6802,0;3.817,2.5999,0;-8.3054,-10.0979,0;3.7279,-1.8401,0;-.8982,-2.6057,0;3.1898,-4.5704,0;5.1827,-2.9001,0;4.1553,-5.7242,0;6.15,-4.0525,0;3.9079,-.2477,0;-6.8496,-9.0346,0;-5.522,-10.147,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.3169,2.5515,0;2.8156,2.9976,0;2.2825,-.882,0;2.6019,1.0124,0;2.1698,.2506,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.8931,-.9439,0;1.1262,-1.5856,0;1.8305,-1.6482,0;-5.4344,-8.5896,0;-4.6678,-9.2319,0;-.8145,-4.6328,0;-1.581,-3.9906,0;.1273,-2.1603,0;-.6393,-1.5181,0;-4.7921,-7.8231,0;-4.0256,-8.4654,0;-1.4567,-5.3993,0;-2.2232,-4.7571,0;-4.1499,-7.0566,0;-3.3834,-7.6988,0;-2.0989,-6.1658,0;-2.8655,-5.5236,0;-3.5077,-6.2901,0;-2.7412,-6.9323,0;-8.6265,-10.4812,0;
Duplicates	CHEMBL5191819_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191819_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191819_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191819_t0.sdf