CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35651_p0 (11615)

Formula C₂₇H₄₅N

MW 383.66

InChIKey GRTNBDIOACKBEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 6.5595

PSA 3.24

MR 125.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.769

PM7_Total_Energy_ev -4112.05155

PM7_Electronic_Energy_ev -44130.41556

PM7_Dipole_Debye 1.21968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.186

PM7_LUMO_Energy_ev 3.013

PM7_COSMO_Area_square_ang 408.65

PM7_COSMO_Volue_cubic_ang 525.64

PM7_Electron_Affinity_ev -3.013

PM7_Ionization_Energy_ev 8.186

PM7_Energy_Gap_ev 11.199

PM7_Global_Hardness_ev 5.5995

PM7_Global_Softness_ev 0.1785873738726672

PM7_Chemical_Potential_ev -2.5865

PM7_Electronigativity_ev 2.5865

PM7_Back_Donation_Energy_ev -1.399875

PM7_Electrophilicity_ev 0.5973731806411287

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

SMILES C1CCC2(C(C1)CCC3C2CC4C3CCC5C4CN6CC(CCC6C5C)C)C

Canonical_SMILES C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@H]2C)CC[C@@H]2[C@H]1C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2

InChI 1/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3

InChI_3D 1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:25,26,27,1,2,3,8,4,5,7,6,9,10,11,13,12,21,22,14,17,15,16,18,20,19,23,24,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s6;;s8;s2;;;;s3s4;s6;s5s15;s7;s11s15;s11s16;s12s17s18;s8s13;s17;s9s22;s10s14s19;s21;s22;s24;s12s13s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;-.5,-.866,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.7226,-3.9559,0;3.8271,-4.9504,0;1.6091,-8.7028,0;2.4181,-8.115,0;0,-1.7321,0;1.191,-3.5491,0;1.2955,-5.7192,0;.591,-7.3015,0;1.5,-.866,0;2.809,-3.5491,0;2.5,-2.5981,0;3.0181,-5.5382,0;2,-4.1369,0;1.5,-2.5981,0;2.1045,-5.1314,0;.6955,-8.2961,0;3.1226,-6.5327,0;2.3136,-7.1205,0;1,-1.7321,0;.2722,-9.9941,0;4.8048,-6.0503,0;.5,-.866,0;1.4,-6.7137,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;.9132,.4924,0;1.4698,.171,0;2.4132,-.3736,0;2.9698,-.695,0;3.383,-1.4107,0;3.383,-2.0534,0;3.8435,-3.4707,0;4.2213,-3.9908,0;4.3077,-4.8126,0;4.0463,-5.3998,0;1.9688,-9.0501,0;1.3295,-9.1173,0;2.8987,-7.9772,0;2.6373,-8.5644,0;.0868,-2.2245,0;-.4698,-1.9031,0;.941,-3.9821,0;.7342,-3.3458,0;.8149,-5.857,0;1.0763,-5.2698,0;.1104,-7.4393,0;.3718,-6.8521,0;1.75,-1.299,0;2.8613,-4.0464,0;2.9973,-2.6503,0;2.9658,-5.0409,0;1.567,-4.3869,0;1.0027,-2.6503,0;2.1568,-5.6287,0;.1968,-8.2612,0;3.3418,-6.9821,0;1.9091,-7.4144,0;.7573,-10.115,0;-.213,-9.8731,0;.1512,-10.4792,0;4.667,-5.5697,0;4.9426,-6.531,0;5.2854,-5.9125,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;

Duplicates ChEBI35651_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35651_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35651_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35651_p0.sdf

Formula	C₂₇H₄₅N
MW	383.66
InChIKey	GRTNBDIOACKBEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	6.5595
PSA	3.24
MR	125.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.769
PM7_Total_Energy_ev	-4112.05155
PM7_Electronic_Energy_ev	-44130.41556
PM7_Dipole_Debye	1.21968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.186
PM7_LUMO_Energy_ev	3.013
PM7_COSMO_Area_square_ang	408.65
PM7_COSMO_Volue_cubic_ang	525.64
PM7_Electron_Affinity_ev	-3.013
PM7_Ionization_Energy_ev	8.186
PM7_Energy_Gap_ev	11.199
PM7_Global_Hardness_ev	5.5995
PM7_Global_Softness_ev	0.1785873738726672
PM7_Chemical_Potential_ev	-2.5865
PM7_Electronigativity_ev	2.5865
PM7_Back_Donation_Energy_ev	-1.399875
PM7_Electrophilicity_ev	0.5973731806411287
OPENEYE_Name	(1~{R},2~{S},4~{S},6~{S},9~{S},10~{R},11~{S},14~{S},15~{S},18~{S},23~{S},24~{S})-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosane
SMILES	C1CCC2(C(C1)CCC3C2CC4C3CCC5C4CN6CC(CCC6C5C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@H]2C)CC[C@@H]2[C@H]1C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2
InChI	1/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3
InChI_3D	1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:25,26,27,1,2,3,8,4,5,7,6,9,10,11,13,12,21,22,14,17,15,16,18,20,19,23,24,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s6;;s8;s2;;;;s3s4;s6;s5s15;s7;s11s15;s11s16;s12s17s18;s8s13;s17;s9s22;s10s14s19;s21;s22;s24;s12s13s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;-.5,-.866,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.7226,-3.9559,0;3.8271,-4.9504,0;1.6091,-8.7028,0;2.4181,-8.115,0;0,-1.7321,0;1.191,-3.5491,0;1.2955,-5.7192,0;.591,-7.3015,0;1.5,-.866,0;2.809,-3.5491,0;2.5,-2.5981,0;3.0181,-5.5382,0;2,-4.1369,0;1.5,-2.5981,0;2.1045,-5.1314,0;.6955,-8.2961,0;3.1226,-6.5327,0;2.3136,-7.1205,0;1,-1.7321,0;.2722,-9.9941,0;4.8048,-6.0503,0;.5,-.866,0;1.4,-6.7137,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;.9132,.4924,0;1.4698,.171,0;2.4132,-.3736,0;2.9698,-.695,0;3.383,-1.4107,0;3.383,-2.0534,0;3.8435,-3.4707,0;4.2213,-3.9908,0;4.3077,-4.8126,0;4.0463,-5.3998,0;1.9688,-9.0501,0;1.3295,-9.1173,0;2.8987,-7.9772,0;2.6373,-8.5644,0;.0868,-2.2245,0;-.4698,-1.9031,0;.941,-3.9821,0;.7342,-3.3458,0;.8149,-5.857,0;1.0763,-5.2698,0;.1104,-7.4393,0;.3718,-6.8521,0;1.75,-1.299,0;2.8613,-4.0464,0;2.9973,-2.6503,0;2.9658,-5.0409,0;1.567,-4.3869,0;1.0027,-2.6503,0;2.1568,-5.6287,0;.1968,-8.2612,0;3.3418,-6.9821,0;1.9091,-7.4144,0;.7573,-10.115,0;-.213,-9.8731,0;.1512,-10.4792,0;4.667,-5.5697,0;4.9426,-6.531,0;5.2854,-5.9125,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;
Duplicates	ChEBI35651_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35651_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35651_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35651_p0.sdf