CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9970_p0 (4574)

Formula C₂₇H₄₅NO₃

MW 431.66

InChIKey IUKLSMSEHKDIIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.616

PSA 63.93

MR 129.293

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.04865

PM7_Total_Energy_ev -4998.14996

PM7_Electronic_Energy_ev -52765.2912

PM7_Dipole_Debye 5.7593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev 2.544

PM7_COSMO_Area_square_ang 431.67

PM7_COSMO_Volue_cubic_ang 561.39

PM7_Electron_Affinity_ev -2.544

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 11.247

PM7_Global_Hardness_ev 5.6235

PM7_Global_Softness_ev 0.17782519783053258

PM7_Chemical_Potential_ev -3.0795

PM7_Electronigativity_ev 3.0795

PM7_Back_Donation_Energy_ev -1.405875

PM7_Electrophilicity_ev 0.8431866497732728

OPENEYE_Name (1~{R},2~{S},4~{S},6~{S},9~{S},10~{S},11~{S},14~{S},15~{S},17~{S},18~{S},20~{S},23~{R},24~{S})-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosane-10,17,20-triol

SMILES C1CC2C(CN3CC(CCC3C2(C)O)C)C4C1C5CC(C6CC(CCC6(C5C4)C)O)O

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C

InChI 1/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3

InChI_3D 1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:25,26,27,3,1,2,4,5,6,9,7,8,11,10,19,21,12,14,16,18,13,15,17,22,20,23,24,28,29,30,31/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;;;;s1;s2;s7s12;s7;s8s12s15;s9;s10s13s14;s3s11;s4;s5s9;s8s17;s6s15s17;s13s20;s19;s23;s24;s10s11s20;s21;s22;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s31;/rC:;-.5,.866,0;0,5.1962,0;-.5,4.3301,0;5.1143,-1.1052,0;4.3052,-.5175,0;2.4781,.6581,0;1.5646,-1.7377,0;4.0962,-2.5065,0;1.5,2.5981,0;1.5,4.3301,0;1,0,0;0,1.7321,0;1.5,.866,0;2.5827,-.3364,0;1.6691,-.7431,0;3.2872,-1.9187,0;1,1.7321,0;1,5.1962,0;0,3.4641,0;5.0097,-2.0998,0;2.3736,-2.3255,0;3.3917,-.9242,0;-.5,2.5981,0;.6961,6.9196,0;3.5746,.8162,0;-1.266,1.9553,0;1,3.4641,0;6.7555,-1.9777,0;1.1148,-3.5411,0;-1.8406,3.723,0;.0868,-.4924,0;-.4698,-.171,0;-.883,.5446,0;-.883,1.1874,0;-.4698,5.3672,0;.0868,5.6886,0;-.883,4.0087,0;-.883,4.6515,0;5.3334,-.6558,0;5.5949,-1.2431,0;4.0256,-.1029,0;4.6649,-.1701,0;2.5304,1.1554,0;2.9781,.6581,0;1.3454,-2.1871,0;1.084,-1.5998,0;4.3758,-2.921,0;3.7365,-2.8538,0;1.883,2.9195,0;1.883,2.2767,0;1.883,4.6515,0;1.883,4.0087,0;1.4973,.0523,0;.25,2.1651,0;1,.866,0;2.5304,-.8337,0;1.1936,-.8977,0;3.7439,-1.7153,0;1.5,1.7321,0;1.4698,5.3672,0;.25,3.0311,0;5.1307,-2.5849,0;2.6532,-2.74,0;.2037,6.8327,0;1.1885,7.0064,0;.6093,7.412,0;3.0774,.8685,0;4.0719,.764,0;3.6269,1.3135,0;-.9447,1.5723,0;-1.5874,2.3383,0;-1.6491,1.6339,0;7.0351,-2.3922,0;1.2357,-4.0263,0;-2.3104,3.5519,0;

Duplicates ChEBI9970_p0;ChEBI81366_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9970_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9970_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9970_p0.sdf

Formula	C₂₇H₄₅NO₃
MW	431.66
InChIKey	IUKLSMSEHKDIIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.616
PSA	63.93
MR	129.293
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.04865
PM7_Total_Energy_ev	-4998.14996
PM7_Electronic_Energy_ev	-52765.2912
PM7_Dipole_Debye	5.7593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	2.544
PM7_COSMO_Area_square_ang	431.67
PM7_COSMO_Volue_cubic_ang	561.39
PM7_Electron_Affinity_ev	-2.544
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	11.247
PM7_Global_Hardness_ev	5.6235
PM7_Global_Softness_ev	0.17782519783053258
PM7_Chemical_Potential_ev	-3.0795
PM7_Electronigativity_ev	3.0795
PM7_Back_Donation_Energy_ev	-1.405875
PM7_Electrophilicity_ev	0.8431866497732728
OPENEYE_Name	(1~{R},2~{S},4~{S},6~{S},9~{S},10~{S},11~{S},14~{S},15~{S},17~{S},18~{S},20~{S},23~{R},24~{S})-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosane-10,17,20-triol
SMILES	C1CC2C(CN3CC(CCC3C2(C)O)C)C4C1C5CC(C6CC(CCC6(C5C4)C)O)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C
InChI	1/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3
InChI_3D	1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:25,26,27,3,1,2,4,5,6,9,7,8,11,10,19,21,12,14,16,18,13,15,17,22,20,23,24,28,29,30,31/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;;;;s1;s2;s7s12;s7;s8s12s15;s9;s10s13s14;s3s11;s4;s5s9;s8s17;s6s15s17;s13s20;s19;s23;s24;s10s11s20;s21;s22;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;s31;/rC:;-.5,.866,0;0,5.1962,0;-.5,4.3301,0;5.1143,-1.1052,0;4.3052,-.5175,0;2.4781,.6581,0;1.5646,-1.7377,0;4.0962,-2.5065,0;1.5,2.5981,0;1.5,4.3301,0;1,0,0;0,1.7321,0;1.5,.866,0;2.5827,-.3364,0;1.6691,-.7431,0;3.2872,-1.9187,0;1,1.7321,0;1,5.1962,0;0,3.4641,0;5.0097,-2.0998,0;2.3736,-2.3255,0;3.3917,-.9242,0;-.5,2.5981,0;.6961,6.9196,0;3.5746,.8162,0;-1.266,1.9553,0;1,3.4641,0;6.7555,-1.9777,0;1.1148,-3.5411,0;-1.8406,3.723,0;.0868,-.4924,0;-.4698,-.171,0;-.883,.5446,0;-.883,1.1874,0;-.4698,5.3672,0;.0868,5.6886,0;-.883,4.0087,0;-.883,4.6515,0;5.3334,-.6558,0;5.5949,-1.2431,0;4.0256,-.1029,0;4.6649,-.1701,0;2.5304,1.1554,0;2.9781,.6581,0;1.3454,-2.1871,0;1.084,-1.5998,0;4.3758,-2.921,0;3.7365,-2.8538,0;1.883,2.9195,0;1.883,2.2767,0;1.883,4.6515,0;1.883,4.0087,0;1.4973,.0523,0;.25,2.1651,0;1,.866,0;2.5304,-.8337,0;1.1936,-.8977,0;3.7439,-1.7153,0;1.5,1.7321,0;1.4698,5.3672,0;.25,3.0311,0;5.1307,-2.5849,0;2.6532,-2.74,0;.2037,6.8327,0;1.1885,7.0064,0;.6093,7.412,0;3.0774,.8685,0;4.0719,.764,0;3.6269,1.3135,0;-.9447,1.5723,0;-1.5874,2.3383,0;-1.6491,1.6339,0;7.0351,-2.3922,0;1.2357,-4.0263,0;-2.3104,3.5519,0;
Duplicates	ChEBI9970_p0;ChEBI81366_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9970_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9970_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9970_p0.sdf