CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31438_p0 (9427)

Formula C₃₃H₃₆N₂O₁₂

MW 652.65

InChIKey NGJJDHCBOKNREV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 14

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.14

logP 4.4793

PSA 209.82

MR 168.36

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.83006

PM7_Total_Energy_ev -8453.19446

PM7_Electronic_Energy_ev -89673.89188

PM7_Dipole_Debye 4.85309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 589.66

PM7_COSMO_Volue_cubic_ang 752.5

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.3185896960486323

OPENEYE_Name ethyl 5-[2-[(2~{S})-2,6-diaminohexanoyl]oxy-3-(2-ethoxycarbonyl-4-oxo-chromen-5-yl)oxy-propoxy]-4-oxo-chromene-2-carboxylate

SMILES c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)OCC)OC(=O)C(CCCCN)N)c(=O)cc(o2)C(=O)OCC

Canonical_SMILES NCCCC[C@@H](C(=O)OC(COc1cccc2c1c(=O)cc(o2)C(=O)OCC)COc1cccc2c1c(=O)cc(o2)C(=O)OCC)N

InChI 1/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3

InChI_3D 1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:22,23,28,29,24,25,1,2,26,5,6,3,4,27,13,14,30,31,33,32,15,16,11,12,9,10,17,18,7,8,21,19,20,34,35,36,37,40,38,39,45,46,43,44,47,41,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(36,37)(39,40)(41,42)(43,44)(46,47)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;s7s13;s8s14;d13;d14;s17;s18;;;;;s24;s24;s25;s22;s23;;;s21s26;s30s31;s27;s32;d15;d16;d19;d20;d21;s9s17;s10s18;s11s30;s12s31;s19s28;s20s29;s21s33;s1;s2;s3;s4;s5;s6;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s35;s35;/rC:0,1.0057,0;-1.7302,-5.9995,0;.868,1.5138,0;-2.5982,-6.5076,0;;-1.7302,-4.9938,0;1.736,-.0012,0;-3.4662,-4.9926,0;1.7374,1.0057,0;-3.4676,-5.9995,0;.868,-.4978,0;-2.5982,-4.496,0;3.4761,-.0036,0;-5.2063,-4.9902,0;2.6026,-.5032,0;-4.3328,-4.4906,0;3.4774,1.0034,0;-5.2076,-5.9972,0;4.3446,1.5014,0;-6.0748,-6.4952,0;.6345,-3.3637,0;2.6172,3.5054,0;-7.8115,-8.4911,0;2.1331,-5.9626,0;2.6327,-6.8288,0;1.6336,-5.0963,0;3.1322,-7.6951,0;3.4821,3.0034,0;-6.9443,-7.9931,0;.0012,-1.9973,0;-1.7314,-2.9964,0;1.134,-4.23,0;-.8651,-2.4969,0;3.6317,-8.5614,0;.2677,-4.7295,0;2.5998,-1.5032,0;-4.33,-3.4906,0;5.2094,.9994,0;-6.9396,-5.9931,0;1.1349,-2.4979,0;2.6052,1.5109,0;-4.3354,-6.5047,0;.8675,-1.4978,0;-2.5977,-3.496,0;4.3469,2.5014,0;-6.0771,-7.4952,0;-.3655,-3.3632,0;-.4338,1.2544,0;-1.2964,-6.2482,0;.8678,2.0138,0;-2.598,-7.0076,0;-.4327,-.2506,0;-1.2975,-4.7432,0;3.9084,-.2548,0;-5.6386,-4.739,0;2.8682,3.9378,0;2.3662,3.073,0;2.1848,3.7564,0;-8.0605,-8.0575,0;-7.5625,-8.9247,0;-8.2451,-8.7401,0;2.5662,-5.7128,0;1.7,-6.2123,0;3.0658,-6.5791,0;2.1995,-7.0786,0;2.0667,-4.8465,0;1.2004,-5.346,0;3.5653,-7.4454,0;2.6991,-7.9449,0;3.2311,2.571,0;3.7331,3.4358,0;-6.6953,-8.4267,0;-7.1933,-7.5595,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.4816,-3.4296,0;-1.9812,-2.5633,0;1.5671,-3.9802,0;-1.1149,-2.0638,0;4.1317,-8.5617,0;3.3815,-8.9943,0;-.1652,-4.4793,0;.2675,-5.2295,0;

Duplicates ChEBI31438_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p0.sdf

Formula	C₃₃H₃₆N₂O₁₂
MW	652.65
InChIKey	NGJJDHCBOKNREV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	14
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.14
logP	4.4793
PSA	209.82
MR	168.36
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.83006
PM7_Total_Energy_ev	-8453.19446
PM7_Electronic_Energy_ev	-89673.89188
PM7_Dipole_Debye	4.85309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	589.66
PM7_COSMO_Volue_cubic_ang	752.5
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.3185896960486323
OPENEYE_Name	ethyl 5-[2-[(2~{S})-2,6-diaminohexanoyl]oxy-3-(2-ethoxycarbonyl-4-oxo-chromen-5-yl)oxy-propoxy]-4-oxo-chromene-2-carboxylate
SMILES	c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)OCC)OC(=O)C(CCCCN)N)c(=O)cc(o2)C(=O)OCC
Canonical_SMILES	NCCCC[C@@H](C(=O)OC(COc1cccc2c1c(=O)cc(o2)C(=O)OCC)COc1cccc2c1c(=O)cc(o2)C(=O)OCC)N
InChI	1/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3
InChI_3D	1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:22,23,28,29,24,25,1,2,26,5,6,3,4,27,13,14,30,31,33,32,15,16,11,12,9,10,17,18,7,8,21,19,20,34,35,36,37,40,38,39,45,46,43,44,47,41,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(36,37)(39,40)(41,42)(43,44)(46,47)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;s7s13;s8s14;d13;d14;s17;s18;;;;;s24;s24;s25;s22;s23;;;s21s26;s30s31;s27;s32;d15;d16;d19;d20;d21;s9s17;s10s18;s11s30;s12s31;s19s28;s20s29;s21s33;s1;s2;s3;s4;s5;s6;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s35;s35;/rC:0,1.0057,0;-1.7302,-5.9995,0;.868,1.5138,0;-2.5982,-6.5076,0;;-1.7302,-4.9938,0;1.736,-.0012,0;-3.4662,-4.9926,0;1.7374,1.0057,0;-3.4676,-5.9995,0;.868,-.4978,0;-2.5982,-4.496,0;3.4761,-.0036,0;-5.2063,-4.9902,0;2.6026,-.5032,0;-4.3328,-4.4906,0;3.4774,1.0034,0;-5.2076,-5.9972,0;4.3446,1.5014,0;-6.0748,-6.4952,0;.6345,-3.3637,0;2.6172,3.5054,0;-7.8115,-8.4911,0;2.1331,-5.9626,0;2.6327,-6.8288,0;1.6336,-5.0963,0;3.1322,-7.6951,0;3.4821,3.0034,0;-6.9443,-7.9931,0;.0012,-1.9973,0;-1.7314,-2.9964,0;1.134,-4.23,0;-.8651,-2.4969,0;3.6317,-8.5614,0;.2677,-4.7295,0;2.5998,-1.5032,0;-4.33,-3.4906,0;5.2094,.9994,0;-6.9396,-5.9931,0;1.1349,-2.4979,0;2.6052,1.5109,0;-4.3354,-6.5047,0;.8675,-1.4978,0;-2.5977,-3.496,0;4.3469,2.5014,0;-6.0771,-7.4952,0;-.3655,-3.3632,0;-.4338,1.2544,0;-1.2964,-6.2482,0;.8678,2.0138,0;-2.598,-7.0076,0;-.4327,-.2506,0;-1.2975,-4.7432,0;3.9084,-.2548,0;-5.6386,-4.739,0;2.8682,3.9378,0;2.3662,3.073,0;2.1848,3.7564,0;-8.0605,-8.0575,0;-7.5625,-8.9247,0;-8.2451,-8.7401,0;2.5662,-5.7128,0;1.7,-6.2123,0;3.0658,-6.5791,0;2.1995,-7.0786,0;2.0667,-4.8465,0;1.2004,-5.346,0;3.5653,-7.4454,0;2.6991,-7.9449,0;3.2311,2.571,0;3.7331,3.4358,0;-6.6953,-8.4267,0;-7.1933,-7.5595,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.4816,-3.4296,0;-1.9812,-2.5633,0;1.5671,-3.9802,0;-1.1149,-2.0638,0;4.1317,-8.5617,0;3.3815,-8.9943,0;-.1652,-4.4793,0;.2675,-5.2295,0;
Duplicates	ChEBI31438_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p0.sdf