CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188071_t1 (102441)

Formula C₂₂H₂₇NO₇

MW 417.46

InChIKey GXZSXPJBZNVIDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.6237

PSA 121.38

MR 108.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.67305

PM7_Total_Energy_ev -5317.86572

PM7_Electronic_Energy_ev -45199.7186

PM7_Dipole_Debye 6.4564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 414.73

PM7_COSMO_Volue_cubic_ang 497.11

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.4777907704459836

OPENEYE_Name (1~{R},2~{S},4~{R},6~{R},7~{R},8~{R})-8-[(1~{R},2~{E},4~{E})-6-(2,4-dihydroxy-1~{H}-pyrrol-3-yl)-1,3-dimethyl-6-oxo-hexa-2,4-dienyl]-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-5-one

SMILES c1(c(c[nH]c1O)O)C(=O)C=CC(=CC(C2C(C3C(=O)C4C(O4)(C(O3)(O2)C)C)C)C)C

Canonical_SMILES C/C(=C[C@H]([C@H]1O[C@]2(C)O[C@H]([C@@H]1C)C(=O)[C@H]1[C@]2(C)O1)C)/C=C/C(=O)c1c(O)c[nH]c1O

InChI 1/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-9,11-12,17-19,23,25,27H,1-5H3

InChI_3D 1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-9,11-12,17-19,23,25,27H,1-5H3/b7-6+,10-8+/t11-,12-,17-,18-,19+,21+,22-/m1/s1

AuxInfo 1/0/N:17,21,18,19,20,6,5,7,10,9,22,13,8,2,1,4,14,11,12,3,15,16,23,30,24,26,25,29,28,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;w5;;s1s5;s6w7;d2;s4;s4;s11;s13;s12;s15;s9;s13;s15;s16;;s7s14s21;s3s10;s2;s3;d4;s12s15;s11s16;s14s16;d8;s5;s6;s7;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;1.0015,0,0;-.3065,.9518,0;-6.6218,2.2219,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;-3.572,-.4907,0;-.5888,-.8082,0;-3.1665,-1.4048,0;1.3133,.9518,0;-6.0524,1.3749,0;-6.1721,3.1328,0;-5.4809,.5418,0;-4.4605,.6095,0;-5.1468,3.2008,0;-4.5881,2.3468,0;-3.7553,-2.2131,0;-7.0768,-.1764,0;-3.6874,4.1664,0;-3.759,2.906,0;-4.6722,-1.3793,0;-4.5664,-.3849,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-7.6196,2.1553,0;-5.7181,4.0546,0;-5.035,1.4502,0;-4.0174,1.5256,0;-.1833,-1.7223,0;-1.786,-.2454,0;-1.9693,-1.9677,0;-3.2776,-.0866,0;1.789,1.1056,0;-6.466,1.094,0;-6.6205,3.3539,0;-5.3599,.0567,0;-3.9798,.4721,0;-4.1594,-1.9186,0;-3.3512,-2.5075,0;-4.0497,-2.6172,0;-6.8716,-.6324,0;-7.282,.2795,0;-7.5327,-.3816,0;-3.9633,4.5834,0;-3.4114,3.7494,0;-3.2704,4.4423,0;-3.4794,2.4914,0;-4.0386,3.3205,0;-3.3445,3.1855,0;-5.1694,-1.3264,0;-4.175,-1.4322,0;-4.7251,-1.8765,0;-5.0636,-.332,0;.5,2.0426,0;1.3844,-1.2663,0;-1.3618,1.7495,0;

Duplicates ChEBI188071_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t1.sdf

Formula	C₂₂H₂₇NO₇
MW	417.46
InChIKey	GXZSXPJBZNVIDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.6237
PSA	121.38
MR	108.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.67305
PM7_Total_Energy_ev	-5317.86572
PM7_Electronic_Energy_ev	-45199.7186
PM7_Dipole_Debye	6.4564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	414.73
PM7_COSMO_Volue_cubic_ang	497.11
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.4777907704459836
OPENEYE_Name	(1~{R},2~{S},4~{R},6~{R},7~{R},8~{R})-8-[(1~{R},2~{E},4~{E})-6-(2,4-dihydroxy-1~{H}-pyrrol-3-yl)-1,3-dimethyl-6-oxo-hexa-2,4-dienyl]-1,2,7-trimethyl-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-5-one
SMILES	c1(c(c[nH]c1O)O)C(=O)C=CC(=CC(C2C(C3C(=O)C4C(O4)(C(O3)(O2)C)C)C)C)C
Canonical_SMILES	C/C(=C[C@H]([C@H]1O[C@]2(C)O[C@H]([C@@H]1C)C(=O)[C@H]1[C@]2(C)O1)C)/C=C/C(=O)c1c(O)c[nH]c1O
InChI	1/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-9,11-12,17-19,23,25,27H,1-5H3
InChI_3D	1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-9,11-12,17-19,23,25,27H,1-5H3/b7-6+,10-8+/t11-,12-,17-,18-,19+,21+,22-/m1/s1
AuxInfo	1/0/N:17,21,18,19,20,6,5,7,10,9,22,13,8,2,1,4,14,11,12,3,15,16,23,30,24,26,25,29,28,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;w5;;s1s5;s6w7;d2;s4;s4;s11;s13;s12;s15;s9;s13;s15;s16;;s7s14s21;s3s10;s2;s3;d4;s12s15;s11s16;s14s16;d8;s5;s6;s7;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;1.0015,0,0;-.3065,.9518,0;-6.6218,2.2219,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;-3.572,-.4907,0;-.5888,-.8082,0;-3.1665,-1.4048,0;1.3133,.9518,0;-6.0524,1.3749,0;-6.1721,3.1328,0;-5.4809,.5418,0;-4.4605,.6095,0;-5.1468,3.2008,0;-4.5881,2.3468,0;-3.7553,-2.2131,0;-7.0768,-.1764,0;-3.6874,4.1664,0;-3.759,2.906,0;-4.6722,-1.3793,0;-4.5664,-.3849,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-7.6196,2.1553,0;-5.7181,4.0546,0;-5.035,1.4502,0;-4.0174,1.5256,0;-.1833,-1.7223,0;-1.786,-.2454,0;-1.9693,-1.9677,0;-3.2776,-.0866,0;1.789,1.1056,0;-6.466,1.094,0;-6.6205,3.3539,0;-5.3599,.0567,0;-3.9798,.4721,0;-4.1594,-1.9186,0;-3.3512,-2.5075,0;-4.0497,-2.6172,0;-6.8716,-.6324,0;-7.282,.2795,0;-7.5327,-.3816,0;-3.9633,4.5834,0;-3.4114,3.7494,0;-3.2704,4.4423,0;-3.4794,2.4914,0;-4.0386,3.3205,0;-3.3445,3.1855,0;-5.1694,-1.3264,0;-4.175,-1.4322,0;-4.7251,-1.8765,0;-5.0636,-.332,0;.5,2.0426,0;1.3844,-1.2663,0;-1.3618,1.7495,0;
Duplicates	ChEBI188071_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t1.sdf