CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189474_t1 (2531553)

Formula C₃₃H₄₀NO₁₁

MW 626.68

InChIKey SCPAMGVHLXKEFH-NPOQUFEHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.73

logP 5.5987

PSA 182.25

MR 164.45

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.20396

PM7_Total_Energy_ev -8027.07829

PM7_Electronic_Energy_ev -87586.66801

PM7_Dipole_Debye 30.64026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.874

PM7_LUMO_Energy_ev 0.605

PM7_COSMO_Area_square_ang 549.23

PM7_COSMO_Volue_cubic_ang 764.91

PM7_Electron_Affinity_ev -0.605

PM7_Ionization_Energy_ev 4.874

PM7_Energy_Gap_ev 5.479

PM7_Global_Hardness_ev 2.7395

PM7_Global_Softness_ev 0.36503011498448623

PM7_Chemical_Potential_ev -2.1345

PM7_Electronigativity_ev 2.1345

PM7_Back_Donation_Energy_ev -0.684875

PM7_Electrophilicity_ev 0.8315550739185983

OPENEYE_Name 10-[[(5~{R},5~{a}~{S},6~{S},9~{a}~{S},9~{b}~{S})-9~{b}-hydroxy-6,9~{a}-dimethyl-5-(4-nitrobenzoyl)oxy-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-6-yl]methoxy]-2-methylene-10-oxo-decanoate

SMILES c1cc(ccc1C(=O)OC2C=C3C(=O)OCC3(C4(C2C(CCC4)(C)COC(=O)CCCCCCCC(=C)C(=O)[O-])C)O)N(=O)=O

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

InChI 1/C33H41NO11/c1-21(28(36)37)10-7-5-4-6-8-11-26(35)43-19-31(2)16-9-17-32(3)27(31)25(18-24-30(39)44-20-33(24,32)40)45-29(38)22-12-14-23(15-13-22)34(41)42/h12-15,18,25,27,40H,1,4-11,16-17,19-20H2,2-3H3,(H,36,37)/p-1/fC33H40NO11/q-1

InChI_3D 1S/C33H41NO11/c1-21(28(36)37)10-7-5-4-6-8-11-26(35)43-19-31(2)16-9-17-32(3)27(31)25(18-24-30(39)44-20-33(24,32)40)45-29(38)22-12-14-23(15-13-22)34(41)42/h12-15,18,25,27,40H,1,4-11,16-17,19-20H2,2-3H3,(H,36,37)/t25-,27+,31-,32+,33-/m1/s1

AuxInfo 1/1/N:10,25,24,33,31,32,29,30,15,26,27,1,2,3,4,17,16,7,28,18,12,5,6,8,19,14,20,13,11,9,23,22,21,34,39,38,42,37,36,43,35,40,45,41,44/E:(12,13)(14,15)(36,37)(41,42)/F:m/E:m/CRV:34.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;s5;d10;s12;;;s15;s15;;s7;s19;s8s18;s16s20s21;s17s20;s22;s23;s12;s14;s23;s26;s27;s29;s30;s31s32;s6;d34;d9;d11;d13;d14;d34;s9s18;s13;s21;s11s19;s14s28;s1;s2;s3;s4;s7;s10;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s43;/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;-5.3506,-10.6167,0;3.3853,-2.7796,0;-5.6933,-9.6773,0;-6.6783,-9.5043,0;-.5555,-3.5452,0;0,1.0056,0;.8679,1.5134,0;;2.814,2.4976,0;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;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;-7.021,-8.5649,0;.4294,-3.7181,0;6.9463,-5.6802,0;3.817,2.5999,0;-7.3205,-10.2709,0;3.5161,1.9161,0;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;-4.8582,-10.7032,0;-5.6717,-11,0;-.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;2.1698,.2506,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;-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;3.9196,1.6209,0;

Duplicates CHEMBL5189474_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189474_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189474_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189474_t1.sdf

Formula	C₃₃H₄₀NO₁₁
MW	626.68
InChIKey	SCPAMGVHLXKEFH-NPOQUFEHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.73
logP	5.5987
PSA	182.25
MR	164.45
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.20396
PM7_Total_Energy_ev	-8027.07829
PM7_Electronic_Energy_ev	-87586.66801
PM7_Dipole_Debye	30.64026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.874
PM7_LUMO_Energy_ev	0.605
PM7_COSMO_Area_square_ang	549.23
PM7_COSMO_Volue_cubic_ang	764.91
PM7_Electron_Affinity_ev	-0.605
PM7_Ionization_Energy_ev	4.874
PM7_Energy_Gap_ev	5.479
PM7_Global_Hardness_ev	2.7395
PM7_Global_Softness_ev	0.36503011498448623
PM7_Chemical_Potential_ev	-2.1345
PM7_Electronigativity_ev	2.1345
PM7_Back_Donation_Energy_ev	-0.684875
PM7_Electrophilicity_ev	0.8315550739185983
OPENEYE_Name	10-[[(5~{R},5~{a}~{S},6~{S},9~{a}~{S},9~{b}~{S})-9~{b}-hydroxy-6,9~{a}-dimethyl-5-(4-nitrobenzoyl)oxy-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-6-yl]methoxy]-2-methylene-10-oxo-decanoate
SMILES	c1cc(ccc1C(=O)OC2C=C3C(=O)OCC3(C4(C2C(CCC4)(C)COC(=O)CCCCCCCC(=C)C(=O)[O-])C)O)N(=O)=O
Canonical_SMILES	O=C(OC[C@@]1(C)CCC[C@]2([C@H]1[C@@H](C=C1[C@]2(O)COC1=O)OC(=O)c1ccc(cc1)N(=O)=O)C)CCCCCCCC(=C)C(=O)O
InChI	1/C33H41NO11/c1-21(28(36)37)10-7-5-4-6-8-11-26(35)43-19-31(2)16-9-17-32(3)27(31)25(18-24-30(39)44-20-33(24,32)40)45-29(38)22-12-14-23(15-13-22)34(41)42/h12-15,18,25,27,40H,1,4-11,16-17,19-20H2,2-3H3,(H,36,37)/p-1/fC33H40NO11/q-1
InChI_3D	1S/C33H41NO11/c1-21(28(36)37)10-7-5-4-6-8-11-26(35)43-19-31(2)16-9-17-32(3)27(31)25(18-24-30(39)44-20-33(24,32)40)45-29(38)22-12-14-23(15-13-22)34(41)42/h12-15,18,25,27,40H,1,4-11,16-17,19-20H2,2-3H3,(H,36,37)/t25-,27+,31-,32+,33-/m1/s1
AuxInfo	1/1/N:10,25,24,33,31,32,29,30,15,26,27,1,2,3,4,17,16,7,28,18,12,5,6,8,19,14,20,13,11,9,23,22,21,34,39,38,42,37,36,43,35,40,45,41,44/E:(12,13)(14,15)(36,37)(41,42)/F:m/E:m/CRV:34.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;s5;d10;s12;;;s15;s15;;s7;s19;s8s18;s16s20s21;s17s20;s22;s23;s12;s14;s23;s26;s27;s29;s30;s31s32;s6;d34;d9;d11;d13;d14;d34;s9s18;s13;s21;s11s19;s14s28;s1;s2;s3;s4;s7;s10;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s43;/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;-5.3506,-10.6167,0;3.3853,-2.7796,0;-5.6933,-9.6773,0;-6.6783,-9.5043,0;-.5555,-3.5452,0;0,1.0056,0;.8679,1.5134,0;;2.814,2.4976,0;2.6038,-.4989,0;1.7371,0,0;2.6012,1.5124,0;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;-7.021,-8.5649,0;.4294,-3.7181,0;6.9463,-5.6802,0;3.817,2.5999,0;-7.3205,-10.2709,0;3.5161,1.9161,0;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;-4.8582,-10.7032,0;-5.6717,-11,0;-.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;2.1698,.2506,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;-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;3.9196,1.6209,0;
Duplicates	CHEMBL5189474_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189474_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189474_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189474_t1.sdf