CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181530_t1 (97054)

Formula C₂₄H₂₆N₂O₆

MW 438.48

InChIKey IMDOMZKIBACNBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.6126

PSA 94.5

MR 118.894

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.68692

PM7_Total_Energy_ev -5441.10008

PM7_Electronic_Energy_ev -50303.18525

PM7_Dipole_Debye 5.51797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 395.12

PM7_COSMO_Volue_cubic_ang 535.28

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.839709156465883

OPENEYE_Name (~{N}~{E})-~{N}-[(2~{S})-2-[acetyl-(2-oxo-3-phenyl-propyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propylidene]acetamide

SMILES c1ccc(cc1)CC(=O)CN(C(C=NC(=O)C)Cc2cc3c(c(c2)OC)OCO3)C(=O)C

Canonical_SMILES COc1cc(C[C@H](N(C(=O)C)CC(=O)Cc2ccccc2)/C=N/C(=O)C)cc2c1OCO2

InChI 1/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13,20H,9-10,14-15H2,1-3H3

InChI_3D 1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13,20H,9-10,14-15H2,1-3H3/b25-13+/t20-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,22,23,7,6,13,24,18,16,17,8,9,14,15,12,10,11,25,26,28,29,27,32,30,31/E:(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;s13;;;;;s16;s17;;s9s14;s8s15;s15;w13s16;s14s17s24;d15;d16;d17;s10s18;s11s18;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.8659,-8.4532,0;-.3646,-7.5879,0;-1.866,-8.4575,0;-.8684,-6.7181,0;-2.3698,-7.5877,0;.868,-1.5037,0;;-1.8736,-6.7136,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-3.245,-2.8854,0;-2.3796,-2.3841,0;-2.876,-4.9829,0;-4.1131,-1.3866,0;-.8784,-3.2481,0;3.2858,-.5036,0;-4.9798,-.8878,0;-.3772,-4.1134,0;1.734,2.0079,0;-1.5143,-1.8829,0;-2.3748,-5.8482,0;-2.3772,-4.1162,0;-4.1117,-2.3866,0;-1.8784,-3.2495,0;-3.876,-4.9843,0;-3.2478,-.8854,0;-.3796,-2.3813,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-.6153,-8.8859,0;.1354,-7.5879,0;-2.1147,-8.8912,0;-.6178,-6.2855,0;-2.8698,-7.5899,0;.8677,-2.0037,0;-.4337,.2487,0;-3.2443,-3.3854,0;-2.6302,-1.9515,0;3.6573,-.169,0;3.6574,-.8382,0;-5.2292,-1.3211,0;-4.7304,-.4544,0;-5.4132,-.6384,0;.0554,-3.8628,0;-.8099,-4.364,0;-.1266,-4.546,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.7649,-1.4503,0;-1.2637,-2.3156,0;-1.9421,-5.5976,0;-2.8074,-6.0988,0;-1.9438,-4.3656,0;-2.8106,-3.8668,0;

Duplicates ChEBI181530_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t1.sdf

Formula	C₂₄H₂₆N₂O₆
MW	438.48
InChIKey	IMDOMZKIBACNBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.6126
PSA	94.5
MR	118.894
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.68692
PM7_Total_Energy_ev	-5441.10008
PM7_Electronic_Energy_ev	-50303.18525
PM7_Dipole_Debye	5.51797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	395.12
PM7_COSMO_Volue_cubic_ang	535.28
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.839709156465883
OPENEYE_Name	(~{N}~{E})-~{N}-[(2~{S})-2-[acetyl-(2-oxo-3-phenyl-propyl)amino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propylidene]acetamide
SMILES	c1ccc(cc1)CC(=O)CN(C(C=NC(=O)C)Cc2cc3c(c(c2)OC)OCO3)C(=O)C
Canonical_SMILES	COc1cc(C[C@H](N(C(=O)C)CC(=O)Cc2ccccc2)/C=N/C(=O)C)cc2c1OCO2
InChI	1/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13,20H,9-10,14-15H2,1-3H3
InChI_3D	1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13,20H,9-10,14-15H2,1-3H3/b25-13+/t20-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,22,23,7,6,13,24,18,16,17,8,9,14,15,12,10,11,25,26,28,29,27,32,30,31/E:(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;d7s11;;s13;;;;;s16;s17;;s9s14;s8s15;s15;w13s16;s14s17s24;d15;d16;d17;s10s18;s11s18;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.8659,-8.4532,0;-.3646,-7.5879,0;-1.866,-8.4575,0;-.8684,-6.7181,0;-2.3698,-7.5877,0;.868,-1.5037,0;;-1.8736,-6.7136,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-3.245,-2.8854,0;-2.3796,-2.3841,0;-2.876,-4.9829,0;-4.1131,-1.3866,0;-.8784,-3.2481,0;3.2858,-.5036,0;-4.9798,-.8878,0;-.3772,-4.1134,0;1.734,2.0079,0;-1.5143,-1.8829,0;-2.3748,-5.8482,0;-2.3772,-4.1162,0;-4.1117,-2.3866,0;-1.8784,-3.2495,0;-3.876,-4.9843,0;-3.2478,-.8854,0;-.3796,-2.3813,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;-.6153,-8.8859,0;.1354,-7.5879,0;-2.1147,-8.8912,0;-.6178,-6.2855,0;-2.8698,-7.5899,0;.8677,-2.0037,0;-.4337,.2487,0;-3.2443,-3.3854,0;-2.6302,-1.9515,0;3.6573,-.169,0;3.6574,-.8382,0;-5.2292,-1.3211,0;-4.7304,-.4544,0;-5.4132,-.6384,0;.0554,-3.8628,0;-.8099,-4.364,0;-.1266,-4.546,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.7649,-1.4503,0;-1.2637,-2.3156,0;-1.9421,-5.5976,0;-2.8074,-6.0988,0;-1.9438,-4.3656,0;-2.8106,-3.8668,0;
Duplicates	ChEBI181530_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181530_t1.sdf