CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3471 (1282)

Formula C₃₈H₄₀N₂O₁₁

MW 700.74

InChIKey JNJVNIAUYUVQJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.96

logP 4.5417

PSA 166.51

MR 178.568

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.37484

PM7_Total_Energy_ev -8828.25976

PM7_Electronic_Energy_ev -110250.83241

PM7_Dipole_Debye 5.32017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.063

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 571.06

PM7_COSMO_Volue_cubic_ang 820.72

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 10.063

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -5.5415

PM7_Electronigativity_ev 5.5415

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 3.3958003151608978

OPENEYE_Name [(1~{S},2~{R},4~{S},5~{R},6~{S},7~{R},8~{R},9~{S})-4,5-diacetoxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-6-yl]methyl pyridine-3-carboxylate

SMILES c1ccc(cc1)C(=O)OC2C(C3CC4(C2(C(C(CC4C)OC(=O)C)OC(=O)C)COC(=O)c5cccnc5)OC3(C)C)OC(=O)c6cccnc6

Canonical_SMILES CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1cccnc1)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@H](C2)C(O3)(C)C)OC(=O)c1cccnc1

InChI 1/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3

InChI_3D 1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1

AuxInfo 1/0/N:35,33,34,36,37,1,2,3,5,4,6,7,9,8,11,10,23,22,13,12,38,25,20,21,14,16,15,24,26,27,29,28,19,17,18,32,30,31,40,39,44,45,43,41,42,49,50,51,48,47,46/E:(4,5)(7,8)(11,12)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;s5;;;d6s7;s8d12;s9d13;s14;s15;s16;;;;;s22;s23;s23;s24;s27;s26;s28s29;s22s25s30;s24;s20;s21;s25;s32;s32;s30;d10s12;d11s13;d17;d18;d19;d20;d21;s31s32;s17s28;s18s27;s19s38;s20s26;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;/rC:-.007,-4.1615,0;-.0103,-3.1614,0;.8578,-4.6636,0;-.8675,.4975,0;2.2718,5.501,0;.86,-2.6584,0;1.7281,-4.1606,0;;2.9085,4.7298,0;-.8675,1.5027,0;1.281,5.3315,0;.8675,1.5027,0;1.5736,3.6213,0;1.7336,-3.1555,0;.8675,.4975,0;2.5644,3.7909,0;3.2488,-2.2798,0;1.7328,-.0038,0;3.6844,2.4462,0;7.5945,-3.4744,0;4.8585,-2.8802,0;4.4807,.055,0;7.0985,-.2668,0;3.8126,.9423,0;6.4499,.514,0;6.7435,-1.2187,0;3.4648,-.0063,0;4.1142,-.7795,0;5.7401,-1.3894,0;5.0989,-.6053,0;5.4537,.3464,0;4.4806,1.7084,0;7.5879,-4.4743,0;3.9873,-3.3712,0;7.9706,1.38,0;5.2732,3.2686,0;3.0299,2.6871,0;3.9789,.7394,0;0,2.0104,0;.9269,4.3908,0;4.115,-2.7795,0;1.7313,-1.0038,0;4.6698,2.6162,0;8.4639,-2.9801,0;5.7192,-3.3893,0;5.4309,1.3653,0;3.2484,-1.2798,0;2.5995,.495,0;3.3389,1.5077,0;6.7319,-2.9686,0;4.8689,-1.8803,0;-.4399,-4.4116,0;-.4438,-2.9122,0;.8573,-5.1636,0;-1.3001,.2469,0;2.4459,5.9697,0;.8583,-2.1585,0;2.1605,-4.4117,0;0,-.5,0;3.4013,4.8141,0;-1.3012,1.7514,0;.9627,5.7171,0;1.3012,1.7514,0;1.4016,3.1519,0;4.0486,-.1966,0;4.6796,-.4038,0;7.5297,-.5198,0;7.4221,.1143,0;3.3823,1.1969,0;6.2821,.985,0;7.2352,-1.3091,0;3.1433,-.3891,0;4.2854,-1.2492,0;5.9072,-1.8606,0;7.0879,-4.471,0;8.0879,-4.4777,0;7.5846,-4.9743,0;4.2327,-3.8068,0;3.7418,-2.9356,0;3.5517,-3.6166,0;8.2181,.9455,0;7.7232,1.8145,0;8.4051,1.6274,0;5.719,3.0421,0;4.8274,3.495,0;5.4996,3.7144,0;3.3096,3.1016,0;2.7503,2.2727,0;2.6154,2.9668,0;4.3631,1.0594,0;3.5947,.4194,0;

Duplicates ChEBI3471

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3471.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3471.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3471.sdf

Formula	C₃₈H₄₀N₂O₁₁
MW	700.74
InChIKey	JNJVNIAUYUVQJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.96
logP	4.5417
PSA	166.51
MR	178.568
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.37484
PM7_Total_Energy_ev	-8828.25976
PM7_Electronic_Energy_ev	-110250.83241
PM7_Dipole_Debye	5.32017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.063
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	571.06
PM7_COSMO_Volue_cubic_ang	820.72
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	10.063
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-5.5415
PM7_Electronigativity_ev	5.5415
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	3.3958003151608978
OPENEYE_Name	[(1~{S},2~{R},4~{S},5~{R},6~{S},7~{R},8~{R},9~{S})-4,5-diacetoxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-6-yl]methyl pyridine-3-carboxylate
SMILES	c1ccc(cc1)C(=O)OC2C(C3CC4(C2(C(C(CC4C)OC(=O)C)OC(=O)C)COC(=O)c5cccnc5)OC3(C)C)OC(=O)c6cccnc6
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1cccnc1)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@H](C2)C(O3)(C)C)OC(=O)c1cccnc1
InChI	1/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3
InChI_3D	1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1
AuxInfo	1/0/N:35,33,34,36,37,1,2,3,5,4,6,7,9,8,11,10,23,22,13,12,38,25,20,21,14,16,15,24,26,27,29,28,19,17,18,32,30,31,40,39,44,45,43,41,42,49,50,51,48,47,46/E:(4,5)(7,8)(11,12)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;s5;;;d6s7;s8d12;s9d13;s14;s15;s16;;;;;s22;s23;s23;s24;s27;s26;s28s29;s22s25s30;s24;s20;s21;s25;s32;s32;s30;d10s12;d11s13;d17;d18;d19;d20;d21;s31s32;s17s28;s18s27;s19s38;s20s26;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;/rC:-.007,-4.1615,0;-.0103,-3.1614,0;.8578,-4.6636,0;-.8675,.4975,0;2.2718,5.501,0;.86,-2.6584,0;1.7281,-4.1606,0;;2.9085,4.7298,0;-.8675,1.5027,0;1.281,5.3315,0;.8675,1.5027,0;1.5736,3.6213,0;1.7336,-3.1555,0;.8675,.4975,0;2.5644,3.7909,0;3.2488,-2.2798,0;1.7328,-.0038,0;3.6844,2.4462,0;7.5945,-3.4744,0;4.8585,-2.8802,0;4.4807,.055,0;7.0985,-.2668,0;3.8126,.9423,0;6.4499,.514,0;6.7435,-1.2187,0;3.4648,-.0063,0;4.1142,-.7795,0;5.7401,-1.3894,0;5.0989,-.6053,0;5.4537,.3464,0;4.4806,1.7084,0;7.5879,-4.4743,0;3.9873,-3.3712,0;7.9706,1.38,0;5.2732,3.2686,0;3.0299,2.6871,0;3.9789,.7394,0;0,2.0104,0;.9269,4.3908,0;4.115,-2.7795,0;1.7313,-1.0038,0;4.6698,2.6162,0;8.4639,-2.9801,0;5.7192,-3.3893,0;5.4309,1.3653,0;3.2484,-1.2798,0;2.5995,.495,0;3.3389,1.5077,0;6.7319,-2.9686,0;4.8689,-1.8803,0;-.4399,-4.4116,0;-.4438,-2.9122,0;.8573,-5.1636,0;-1.3001,.2469,0;2.4459,5.9697,0;.8583,-2.1585,0;2.1605,-4.4117,0;0,-.5,0;3.4013,4.8141,0;-1.3012,1.7514,0;.9627,5.7171,0;1.3012,1.7514,0;1.4016,3.1519,0;4.0486,-.1966,0;4.6796,-.4038,0;7.5297,-.5198,0;7.4221,.1143,0;3.3823,1.1969,0;6.2821,.985,0;7.2352,-1.3091,0;3.1433,-.3891,0;4.2854,-1.2492,0;5.9072,-1.8606,0;7.0879,-4.471,0;8.0879,-4.4777,0;7.5846,-4.9743,0;4.2327,-3.8068,0;3.7418,-2.9356,0;3.5517,-3.6166,0;8.2181,.9455,0;7.7232,1.8145,0;8.4051,1.6274,0;5.719,3.0421,0;4.8274,3.495,0;5.4996,3.7144,0;3.3096,3.1016,0;2.7503,2.2727,0;2.6154,2.9668,0;4.3631,1.0594,0;3.5947,.4194,0;
Duplicates	ChEBI3471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3471.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3471.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3471.sdf