CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182252_s0 (97455)

Formula C₂₂H₂₇NO₇

MW 417.46

InChIKey OHWILISHWFHITP-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.347

PSA 125.46

MR 113.156

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.25837

PM7_Total_Energy_ev -5317.14399

PM7_Electronic_Energy_ev -40497.86231

PM7_Dipole_Debye 6.63253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 457.82

PM7_COSMO_Volue_cubic_ang 510.39

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.219472295514512

OPENEYE_Name methyl (2~{Z},3~{E},5~{E},7~{E},9~{E})-2-ethylidene-11-[(1~{S},4~{R},5~{S})-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxo-undeca-3,5,7,9-tetraenoate

SMILES C1(=O)C2(C(O2)C(N1)(CCO)O)C(=O)C(=CC=CC=CC(=CC(=CC)C(=O)OC)C)C

Canonical_SMILES OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C=C/C(=C/C(=C/C)/C(=O)OC)/C)/C

InChI 1/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/f/h23H

InChI_3D 1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5-/t19-,21-,22-/m1/s1

AuxInfo 1/1/N:17,18,19,20,8,2,4,3,5,6,21,22,7,10,11,9,12,13,14,1,16,15,23,29,25,26,24,28,30,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;w4;s3;;;s7w8;s5w7;w6;s11;s9;;s1s12s14;s14;s8;s10;s11;;s16;s21;s1s16;d1;d12;d13;s14s15;s16;s22;s13s20;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s29;/rC:.5879,-.809,0;4.748,-3.4499,0;4.3413,-2.5363,0;5.7425,-3.5545,0;6.1492,-4.4681,0;3.3468,-2.4317,0;7.7315,-3.7637,0;9.1327,-4.7818,0;8.726,-3.8682,0;7.1437,-4.5726,0;2.9401,-1.5182,0;1.9456,-1.4136,0;9.3139,-3.0593,0;1.5389,.5,0;1.5389,-.5,0;.5879,.809,0;10.1272,-4.8864,0;7.5504,-5.4862,0;3.5279,-.7092,0;10.8962,-2.3549,0;-.9276,1.6841,0;-1.7936,2.1842,0;;.2789,-1.7601,0;1.3577,-2.2226,0;8.9072,-2.1457,0;2.405,-.0001,0;.9947,1.7225,0;-2.6596,2.6842,0;10.3084,-3.1639,0;4.4541,-3.8544,0;4.6352,-2.1318,0;6.0364,-3.15,0;5.8553,-4.8725,0;3.0529,-2.8362,0;7.5282,-3.3069,0;8.8388,-5.1863,0;1.7423,.9568,0;10.1795,-4.3892,0;10.0749,-5.3837,0;10.6245,-4.9387,0;8.0072,-5.2829,0;7.0936,-5.6896,0;7.7537,-5.943,0;3.9324,-1.0031,0;3.1234,-.4153,0;3.8218,-.3047,0;10.4917,-2.061,0;11.3007,-2.6488,0;11.1901,-1.9504,0;-1.1776,1.2511,0;-.6776,2.1171,0;-2.0436,1.7512,0;-1.5435,2.6172,0;-.5,0,0;.7008,2.1271,0;-3.0926,2.4343,0;

Duplicates ChEBI182252_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182252_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182252_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182252_s0.sdf

Formula	C₂₂H₂₇NO₇
MW	417.46
InChIKey	OHWILISHWFHITP-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.347
PSA	125.46
MR	113.156
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.25837
PM7_Total_Energy_ev	-5317.14399
PM7_Electronic_Energy_ev	-40497.86231
PM7_Dipole_Debye	6.63253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	457.82
PM7_COSMO_Volue_cubic_ang	510.39
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.219472295514512
OPENEYE_Name	methyl (2~{Z},3~{E},5~{E},7~{E},9~{E})-2-ethylidene-11-[(1~{S},4~{R},5~{S})-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxo-undeca-3,5,7,9-tetraenoate
SMILES	C1(=O)C2(C(O2)C(N1)(CCO)O)C(=O)C(=CC=CC=CC(=CC(=CC)C(=O)OC)C)C
Canonical_SMILES	OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C=C/C(=C/C(=C/C)/C(=O)OC)/C)/C
InChI	1/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/f/h23H
InChI_3D	1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5-/t19-,21-,22-/m1/s1
AuxInfo	1/1/N:17,18,19,20,8,2,4,3,5,6,21,22,7,10,11,9,12,13,14,1,16,15,23,29,25,26,24,28,30,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;w4;s3;;;s7w8;s5w7;w6;s11;s9;;s1s12s14;s14;s8;s10;s11;;s16;s21;s1s16;d1;d12;d13;s14s15;s16;s22;s13s20;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s29;/rC:.5879,-.809,0;4.748,-3.4499,0;4.3413,-2.5363,0;5.7425,-3.5545,0;6.1492,-4.4681,0;3.3468,-2.4317,0;7.7315,-3.7637,0;9.1327,-4.7818,0;8.726,-3.8682,0;7.1437,-4.5726,0;2.9401,-1.5182,0;1.9456,-1.4136,0;9.3139,-3.0593,0;1.5389,.5,0;1.5389,-.5,0;.5879,.809,0;10.1272,-4.8864,0;7.5504,-5.4862,0;3.5279,-.7092,0;10.8962,-2.3549,0;-.9276,1.6841,0;-1.7936,2.1842,0;;.2789,-1.7601,0;1.3577,-2.2226,0;8.9072,-2.1457,0;2.405,-.0001,0;.9947,1.7225,0;-2.6596,2.6842,0;10.3084,-3.1639,0;4.4541,-3.8544,0;4.6352,-2.1318,0;6.0364,-3.15,0;5.8553,-4.8725,0;3.0529,-2.8362,0;7.5282,-3.3069,0;8.8388,-5.1863,0;1.7423,.9568,0;10.1795,-4.3892,0;10.0749,-5.3837,0;10.6245,-4.9387,0;8.0072,-5.2829,0;7.0936,-5.6896,0;7.7537,-5.943,0;3.9324,-1.0031,0;3.1234,-.4153,0;3.8218,-.3047,0;10.4917,-2.061,0;11.3007,-2.6488,0;11.1901,-1.9504,0;-1.1776,1.2511,0;-.6776,2.1171,0;-2.0436,1.7512,0;-1.5435,2.6172,0;-.5,0,0;.7008,2.1271,0;-3.0926,2.4343,0;
Duplicates	ChEBI182252_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182252_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182252_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182252_s0.sdf