CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189273 (103522)

Formula C₃₃H₄₁NO₇

MW 563.69

InChIKey UNNUAXAWYMYKNS-NWSLXUAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 5.0991

PSA 141

MR 161.1

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.51139

PM7_Total_Energy_ev -6860.7719

PM7_Electronic_Energy_ev -74274.6437

PM7_Dipole_Debye 6.53213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 528.13

PM7_COSMO_Volue_cubic_ang 704.7

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 3.0851615857159262

OPENEYE_Name (2~{E},4~{Z},6~{R},7~{E})-9-[(1~{S},9~{S},10~{S},11~{R},12~{R})-6,9-dihydroxy-12-isobutyl-5,10-dimethyl-2,13-dioxo-14-azatetracyclo[7.5.1.0^{1,11}.0^{3,8}]pentadeca-3,5,7-trien-10-yl]-2,4,6,8-tetramethyl-9-oxo-nona-2,4,7-trienoic acid

SMILES c1c2c(cc(c1C)O)C3(CC4(C2=O)C(C3(C(=O)C(=CC(C=C(C=C(C(=O)O)C)C)C)C)C)C(C(=O)N4)CC(C)C)O

Canonical_SMILES CC(C[C@H]1C(=O)N[C@]23[C@H]1[C@](C)(C(=O)/C(=C/[C@@H](/C=C(C=C(C(=O)O)/C)/C)C)/C)[C@@](C2)(O)c1c(C3=O)cc(c(c1)O)C)C

InChI 1/C33H41NO7/c1-16(2)9-23-26-31(8,27(36)20(6)11-17(3)10-18(4)12-21(7)30(39)40)33(41)15-32(26,34-29(23)38)28(37)22-13-19(5)25(35)14-24(22)33/h10-14,16-17,23,26,35,41H,9,15H2,1-8H3,(H,34,38)(H,39,40)/f/h34,39H

InChI_3D 1S/C33H41NO7/c1-16(2)9-23-26-31(8,27(36)20(6)11-17(3)10-18(4)12-21(7)30(39)40)33(41)15-32(26,34-29(23)38)28(37)22-13-19(5)25(35)14-24(22)33/h10-14,16-17,23,26,35,41H,9,15H2,1-8H3,(H,34,38)(H,39,40)/b18-10-,20-11+,21-12+/t17-,23-,26-,31-,32+,33+/m1/s1

AuxInfo 1/1/N:29,30,28,25,23,26,24,27,31,10,11,9,1,2,17,33,32,13,5,14,12,3,18,4,6,19,15,7,8,16,22,21,20,34,39,37,35,36,38,40,41/E:(1,2)(39,40)/F:29,30,28,25,23,26,24,27,31,10,11,9,1,2,17,33,32,13,5,14,12,3,18,4,6,19,15,7,8,16,22,21,20,34,39,37,35,36,40,38,41/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;;w9;s9w10;w11;s14;s12;;s8;s18;s4s17;s7s17s19;s15s19s20;s5;s12;s13;s14;s22;;;;s18;s10s11s28;s29s30s31;s8s21;d7;d8;d15;d16;s6;s16;s20;s1;s2;s9;s10;s11;s17;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s34;s39;s40;s41;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;1.2872,3.7914,0;.1399,5.6085,0;-5.2235,5.3097,0;-5.5836,3.6155,0;-3.6273,3.1997,0;-5.5325,6.2608,0;-5.8926,4.5666,0;-3.3183,2.2486,0;-2.3401,2.0407,0;-4.8633,7.0039,0;.4135,3.0048,0;-.7737,5.2018,0;-.6691,4.2072,0;-.5,2.5981,0;.309,3.9993,0;-1.1691,3.3412,0;1.5,-.866,0;-6.5106,6.4687,0;-6.8707,4.7745,0;-3.9874,1.5055,0;-1.9781,3.929,0;-4.8133,2.4295,0;-2.9379,5.7641,0;-2.1676,6.9502,0;-1.7518,4.9939,0;-4.6054,3.4076,0;-1.9597,5.972,0;.809,4.8654,0;1.9563,4.5346,0;.3478,6.5867,0;-2.0311,1.0897,0;-3.8852,6.796,0;2.5,.866,0;-5.1724,7.955,0;-1.309,2.0103,0;-.25,-.433,0;1.25,2.1651,0;-4.7344,5.2058,0;-5.9181,3.2439,0;-3.2927,3.5713,0;.9026,3.1088,0;.5681,2.5293,0;-.9282,5.6773,0;-.2976,4.5418,0;1.067,-1.116,0;1.933,-.616,0;1.75,-1.299,0;-6.6146,5.9796,0;-6.4067,6.9578,0;-6.9997,6.5726,0;-6.9747,4.2854,0;-6.7668,5.2636,0;-7.3598,4.8784,0;-3.6158,1.1709,0;-4.359,1.8401,0;-4.322,1.1339,0;-2.272,3.5245,0;-1.6843,4.3335,0;-2.3827,4.2229,0;-5.3024,2.5334,0;-4.3243,2.3255,0;-4.9173,1.9404,0;-3.0418,6.2532,0;-2.8339,5.275,0;-3.4269,5.6601,0;-1.6786,7.0541,0;-2.6567,6.8462,0;-2.2716,7.4392,0;-2.2409,4.8899,0;-1.6478,4.5048,0;-4.5015,3.8967,0;-1.4706,6.076,0;1.3063,4.9176,0;2.75,1.299,0;-4.8378,8.3265,0;-1.2568,1.513,0;

Duplicates ChEBI189273

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189273.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189273.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189273.sdf

Formula	C₃₃H₄₁NO₇
MW	563.69
InChIKey	UNNUAXAWYMYKNS-NWSLXUAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	5.0991
PSA	141
MR	161.1
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.51139
PM7_Total_Energy_ev	-6860.7719
PM7_Electronic_Energy_ev	-74274.6437
PM7_Dipole_Debye	6.53213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	528.13
PM7_COSMO_Volue_cubic_ang	704.7
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	3.0851615857159262
OPENEYE_Name	(2~{E},4~{Z},6~{R},7~{E})-9-[(1~{S},9~{S},10~{S},11~{R},12~{R})-6,9-dihydroxy-12-isobutyl-5,10-dimethyl-2,13-dioxo-14-azatetracyclo[7.5.1.0^{1,11}.0^{3,8}]pentadeca-3,5,7-trien-10-yl]-2,4,6,8-tetramethyl-9-oxo-nona-2,4,7-trienoic acid
SMILES	c1c2c(cc(c1C)O)C3(CC4(C2=O)C(C3(C(=O)C(=CC(C=C(C=C(C(=O)O)C)C)C)C)C)C(C(=O)N4)CC(C)C)O
Canonical_SMILES	CC(C[C@H]1C(=O)N[C@]23[C@H]1[C@](C)(C(=O)/C(=C/[C@@H](/C=C(C=C(C(=O)O)/C)/C)C)/C)[C@@](C2)(O)c1c(C3=O)cc(c(c1)O)C)C
InChI	1/C33H41NO7/c1-16(2)9-23-26-31(8,27(36)20(6)11-17(3)10-18(4)12-21(7)30(39)40)33(41)15-32(26,34-29(23)38)28(37)22-13-19(5)25(35)14-24(22)33/h10-14,16-17,23,26,35,41H,9,15H2,1-8H3,(H,34,38)(H,39,40)/f/h34,39H
InChI_3D	1S/C33H41NO7/c1-16(2)9-23-26-31(8,27(36)20(6)11-17(3)10-18(4)12-21(7)30(39)40)33(41)15-32(26,34-29(23)38)28(37)22-13-19(5)25(35)14-24(22)33/h10-14,16-17,23,26,35,41H,9,15H2,1-8H3,(H,34,38)(H,39,40)/b18-10-,20-11+,21-12+/t17-,23-,26-,31-,32+,33+/m1/s1
AuxInfo	1/1/N:29,30,28,25,23,26,24,27,31,10,11,9,1,2,17,33,32,13,5,14,12,3,18,4,6,19,15,7,8,16,22,21,20,34,39,37,35,36,38,40,41/E:(1,2)(39,40)/F:29,30,28,25,23,26,24,27,31,10,11,9,1,2,17,33,32,13,5,14,12,3,18,4,6,19,15,7,8,16,22,21,20,34,39,37,35,36,40,38,41/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;;w9;s9w10;w11;s14;s12;;s8;s18;s4s17;s7s17s19;s15s19s20;s5;s12;s13;s14;s22;;;;s18;s10s11s28;s29s30s31;s8s21;d7;d8;d15;d16;s6;s16;s20;s1;s2;s9;s10;s11;s17;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s34;s39;s40;s41;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;1.2872,3.7914,0;.1399,5.6085,0;-5.2235,5.3097,0;-5.5836,3.6155,0;-3.6273,3.1997,0;-5.5325,6.2608,0;-5.8926,4.5666,0;-3.3183,2.2486,0;-2.3401,2.0407,0;-4.8633,7.0039,0;.4135,3.0048,0;-.7737,5.2018,0;-.6691,4.2072,0;-.5,2.5981,0;.309,3.9993,0;-1.1691,3.3412,0;1.5,-.866,0;-6.5106,6.4687,0;-6.8707,4.7745,0;-3.9874,1.5055,0;-1.9781,3.929,0;-4.8133,2.4295,0;-2.9379,5.7641,0;-2.1676,6.9502,0;-1.7518,4.9939,0;-4.6054,3.4076,0;-1.9597,5.972,0;.809,4.8654,0;1.9563,4.5346,0;.3478,6.5867,0;-2.0311,1.0897,0;-3.8852,6.796,0;2.5,.866,0;-5.1724,7.955,0;-1.309,2.0103,0;-.25,-.433,0;1.25,2.1651,0;-4.7344,5.2058,0;-5.9181,3.2439,0;-3.2927,3.5713,0;.9026,3.1088,0;.5681,2.5293,0;-.9282,5.6773,0;-.2976,4.5418,0;1.067,-1.116,0;1.933,-.616,0;1.75,-1.299,0;-6.6146,5.9796,0;-6.4067,6.9578,0;-6.9997,6.5726,0;-6.9747,4.2854,0;-6.7668,5.2636,0;-7.3598,4.8784,0;-3.6158,1.1709,0;-4.359,1.8401,0;-4.322,1.1339,0;-2.272,3.5245,0;-1.6843,4.3335,0;-2.3827,4.2229,0;-5.3024,2.5334,0;-4.3243,2.3255,0;-4.9173,1.9404,0;-3.0418,6.2532,0;-2.8339,5.275,0;-3.4269,5.6601,0;-1.6786,7.0541,0;-2.6567,6.8462,0;-2.2716,7.4392,0;-2.2409,4.8899,0;-1.6478,4.5048,0;-4.5015,3.8967,0;-1.4706,6.076,0;1.3063,4.9176,0;2.75,1.299,0;-4.8378,8.3265,0;-1.2568,1.513,0;
Duplicates	ChEBI189273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189273.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189273.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189273.sdf