CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191302_s0_p0 (105138)

Formula C₃₅H₇₀N₂O₈

MW 646.95

InChIKey ZOLNKPLWFFLILG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 115

Rotat_Bonds 34

Unbranched_Chain 14

Chiral_Centers 9

ONatoms 10

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 6.23

logP 5.7787

PSA 188.72

MR 181.839

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.62713

PM7_Total_Energy_ev -7981.61701

PM7_Electronic_Energy_ev -91664.50608

PM7_Dipole_Debye 2.01116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev 0.914

PM7_COSMO_Area_square_ang 703.84

PM7_COSMO_Volue_cubic_ang 900.72

PM7_Electron_Affinity_ev -0.914

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 10.439

PM7_Global_Hardness_ev 5.2195

PM7_Global_Softness_ev 0.1915892326851231

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.304875

PM7_Electrophilicity_ev 1.7757764393141104

OPENEYE_Name (2~{R},3~{S},27~{S},28~{R})-2,28-diamino-3-hydroxy-27-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-nonacosan-12-one

SMILES C(=O)(CCCCCCCCCCCCCCC(C(C)N)OC1C(C(C(C(O1)CO)O)O)O)CCCCCCCCC(C(C)N)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]([C@H](N)C)CCCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H]([C@H](N)C)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3

InChI_3D 1S/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3/t26-,27-,29+,30+,31-,32-,33-,34+,35-/m1/s1

AuxInfo 1/0/N:7,8,21,22,20,23,18,24,16,25,17,19,14,15,26,27,12,13,28,29,9,10,30,31,11,32,33,1,34,35,5,3,2,4,6,36,37,43,38,44,41,40,42,45,39/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s1;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s19;s25;s26;s27;s28;s29;s7;s8;s30s32;s31s33;s32;s33;d1;s5s6;s2;s3;s4;s11;s34;s6s35;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s37;s40;s41;s42;s43;s44;/rC:15.634,-1.8063,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;24.0883,5.2312,0;-.3178,4.0708,0;14.6957,-1.4606,0;16.4026,-1.1666,0;-1.2132,2.441,0;13.7573,-1.1149,0;17.1712,-.5268,0;12.819,-.7692,0;17.9397,.113,0;11.8807,-.4235,0;18.7083,.7528,0;10.9423,-.0778,0;19.4769,1.3925,0;10.004,.268,0;9.0656,.6137,0;8.1273,.9594,0;7.189,1.3051,0;6.2506,1.6508,0;5.3123,1.9965,0;20.2454,2.0323,0;4.3739,2.3422,0;21.014,2.6721,0;3.4356,2.688,0;21.7826,3.3118,0;2.4973,3.0337,0;23.3197,4.5914,0;.6206,3.7251,0;22.5511,3.9516,0;1.5589,3.3794,0;23.9595,3.8228,0;.9663,4.6634,0;15.8038,-2.7918,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;21.9114,4.7202,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;23.7684,5.6154,0;24.4081,4.8469,0;24.4725,5.551,0;-.4906,3.6016,0;-.1449,4.54,0;-.7869,4.2437,0;14.5228,-1.9298,0;14.8685,-.9914,0;16.0827,-.7823,0;16.7225,-1.5508,0;-1.6824,2.2682,0;-.744,2.6139,0;13.5845,-1.5841,0;13.9302,-.6457,0;16.8513,-.1425,0;17.491,-.9111,0;12.6462,-1.2384,0;12.9919,-.3,0;17.6198,.4973,0;18.2596,-.2713,0;11.7078,-.8926,0;12.0535,.0457,0;18.3884,1.137,0;19.0282,.3685,0;10.7695,-.5469,0;11.1152,.3914,0;19.157,1.7768,0;19.7967,1.0082,0;9.8311,-.2012,0;10.1768,.7371,0;8.8928,.1445,0;9.2385,1.0828,0;7.9545,.4902,0;8.3002,1.4286,0;7.0161,.8359,0;7.3618,1.7743,0;6.0778,1.1816,0;6.4235,2.12,0;5.1394,1.5274,0;5.4851,2.4657,0;19.9255,2.4166,0;20.5653,1.648,0;4.2011,1.8731,0;4.5468,2.8114,0;20.6941,3.0564,0;21.3339,2.2878,0;3.2628,2.2188,0;3.6085,3.1571,0;21.4627,3.6961,0;22.1024,2.9276,0;2.3244,2.5645,0;2.6701,3.5028,0;22.9998,4.9757,0;.4477,3.2559,0;22.871,3.5673,0;1.7318,3.8486,0;24.4522,3.9077,0;23.7866,3.3536,0;.6464,5.0477,0;1.459,4.7483,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;21.4186,4.6353,0;

Duplicates ChEBI191302_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p0.sdf

Formula	C₃₅H₇₀N₂O₈
MW	646.95
InChIKey	ZOLNKPLWFFLILG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	115
Rotat_Bonds	34
Unbranched_Chain	14
Chiral_Centers	9
ONatoms	10
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	6.23
logP	5.7787
PSA	188.72
MR	181.839
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.62713
PM7_Total_Energy_ev	-7981.61701
PM7_Electronic_Energy_ev	-91664.50608
PM7_Dipole_Debye	2.01116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	0.914
PM7_COSMO_Area_square_ang	703.84
PM7_COSMO_Volue_cubic_ang	900.72
PM7_Electron_Affinity_ev	-0.914
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	10.439
PM7_Global_Hardness_ev	5.2195
PM7_Global_Softness_ev	0.1915892326851231
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.304875
PM7_Electrophilicity_ev	1.7757764393141104
OPENEYE_Name	(2~{R},3~{S},27~{S},28~{R})-2,28-diamino-3-hydroxy-27-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-nonacosan-12-one
SMILES	C(=O)(CCCCCCCCCCCCCCC(C(C)N)OC1C(C(C(C(O1)CO)O)O)O)CCCCCCCCC(C(C)N)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]([C@H](N)C)CCCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H]([C@H](N)C)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3
InChI_3D	1S/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3/t26-,27-,29+,30+,31-,32-,33-,34+,35-/m1/s1
AuxInfo	1/0/N:7,8,21,22,20,23,18,24,16,25,17,19,14,15,26,27,12,13,28,29,9,10,30,31,11,32,33,1,34,35,5,3,2,4,6,36,37,43,38,44,41,40,42,45,39/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s1;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s19;s25;s26;s27;s28;s29;s7;s8;s30s32;s31s33;s32;s33;d1;s5s6;s2;s3;s4;s11;s34;s6s35;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s37;s40;s41;s42;s43;s44;/rC:15.634,-1.8063,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;24.0883,5.2312,0;-.3178,4.0708,0;14.6957,-1.4606,0;16.4026,-1.1666,0;-1.2132,2.441,0;13.7573,-1.1149,0;17.1712,-.5268,0;12.819,-.7692,0;17.9397,.113,0;11.8807,-.4235,0;18.7083,.7528,0;10.9423,-.0778,0;19.4769,1.3925,0;10.004,.268,0;9.0656,.6137,0;8.1273,.9594,0;7.189,1.3051,0;6.2506,1.6508,0;5.3123,1.9965,0;20.2454,2.0323,0;4.3739,2.3422,0;21.014,2.6721,0;3.4356,2.688,0;21.7826,3.3118,0;2.4973,3.0337,0;23.3197,4.5914,0;.6206,3.7251,0;22.5511,3.9516,0;1.5589,3.3794,0;23.9595,3.8228,0;.9663,4.6634,0;15.8038,-2.7918,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;21.9114,4.7202,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;23.7684,5.6154,0;24.4081,4.8469,0;24.4725,5.551,0;-.4906,3.6016,0;-.1449,4.54,0;-.7869,4.2437,0;14.5228,-1.9298,0;14.8685,-.9914,0;16.0827,-.7823,0;16.7225,-1.5508,0;-1.6824,2.2682,0;-.744,2.6139,0;13.5845,-1.5841,0;13.9302,-.6457,0;16.8513,-.1425,0;17.491,-.9111,0;12.6462,-1.2384,0;12.9919,-.3,0;17.6198,.4973,0;18.2596,-.2713,0;11.7078,-.8926,0;12.0535,.0457,0;18.3884,1.137,0;19.0282,.3685,0;10.7695,-.5469,0;11.1152,.3914,0;19.157,1.7768,0;19.7967,1.0082,0;9.8311,-.2012,0;10.1768,.7371,0;8.8928,.1445,0;9.2385,1.0828,0;7.9545,.4902,0;8.3002,1.4286,0;7.0161,.8359,0;7.3618,1.7743,0;6.0778,1.1816,0;6.4235,2.12,0;5.1394,1.5274,0;5.4851,2.4657,0;19.9255,2.4166,0;20.5653,1.648,0;4.2011,1.8731,0;4.5468,2.8114,0;20.6941,3.0564,0;21.3339,2.2878,0;3.2628,2.2188,0;3.6085,3.1571,0;21.4627,3.6961,0;22.1024,2.9276,0;2.3244,2.5645,0;2.6701,3.5028,0;22.9998,4.9757,0;.4477,3.2559,0;22.871,3.5673,0;1.7318,3.8486,0;24.4522,3.9077,0;23.7866,3.3536,0;.6464,5.0477,0;1.459,4.7483,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;21.4186,4.6353,0;
Duplicates	ChEBI191302_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p0.sdf