CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181371 (96946)

Formula C₂₈H₃₉NO₂

MW 421.62

InChIKey WLAIEIMDXUAGPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 6.1328

PSA 45.25

MR 127.948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.96725

PM7_Total_Energy_ev -4742.66759

PM7_Electronic_Energy_ev -48856.03444

PM7_Dipole_Debye 4.12026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.036

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 418.7

PM7_COSMO_Volue_cubic_ang 541.38

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 8.036

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -3.961

PM7_Electronigativity_ev 3.961

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 1.9250946012269938

OPENEYE_Name 2-[(1~{S},2~{S},5~{S},7~{S},10~{S},11~{R},14~{S})-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5(CCC(O6)C(C)(C)O)C)C)C

Canonical_SMILES CC([C@@H]1CC[C@@]2([C@@H](O1)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C)(O)C

InChI 1/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3

InChI_3D 1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1

AuxInfo 1/0/N:26,27,24,25,23,1,2,3,4,10,11,13,12,15,14,9,16,5,6,7,17,19,18,8,28,21,22,20,29,31,30/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;;s12;s13;s9s10;s11;s12;s13;s8s16;s15s17s18;s14s17s20;s20;s21;s22;;;s19s26s27;s7s8;s18s19;s28;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s31;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;7.0608,-4.8744,0;3.5608,-4.0084,0;6.5608,-4.0084,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-5.7405,0;3.5608,-2.2764,0;5.5608,-4.0084,0;4.0608,-3.1424,0;4.5608,-2.2764,0;4.5608,-4.0084,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;5.5608,-5.7405,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.1417,-.2342,0;3.7962,-.3733,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;7.4438,-4.5531,0;7.4438,-5.1958,0;3.1778,-4.3298,0;3.1778,-3.687,0;6.474,-3.516,0;7.0307,-3.8374,0;3.5636,-1.4626,0;5.5608,-3.1424,0;5.5608,-4.8744,0;7.0307,-5.9115,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;4.5608,-4.5084,0;4.5608,-3.5084,0;4.0608,-4.0084,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;7.4128,-8.1074,0;

Duplicates ChEBI181371

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181371.sdf

Formula	C₂₈H₃₉NO₂
MW	421.62
InChIKey	WLAIEIMDXUAGPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	6.1328
PSA	45.25
MR	127.948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.96725
PM7_Total_Energy_ev	-4742.66759
PM7_Electronic_Energy_ev	-48856.03444
PM7_Dipole_Debye	4.12026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.036
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	418.7
PM7_COSMO_Volue_cubic_ang	541.38
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	8.036
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-3.961
PM7_Electronigativity_ev	3.961
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	1.9250946012269938
OPENEYE_Name	2-[(1~{S},2~{S},5~{S},7~{S},10~{S},11~{R},14~{S})-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5(CCC(O6)C(C)(C)O)C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@]2([C@@H](O1)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C)(O)C
InChI	1/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3
InChI_3D	1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1
AuxInfo	1/0/N:26,27,24,25,23,1,2,3,4,10,11,13,12,15,14,9,16,5,6,7,17,19,18,8,28,21,22,20,29,31,30/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;;s12;s13;s9s10;s11;s12;s13;s8s16;s15s17s18;s14s17s20;s20;s21;s22;;;s19s26s27;s7s8;s18s19;s28;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s31;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;7.0608,-4.8744,0;3.5608,-4.0084,0;6.5608,-4.0084,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-5.7405,0;3.5608,-2.2764,0;5.5608,-4.0084,0;4.0608,-3.1424,0;4.5608,-2.2764,0;4.5608,-4.0084,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;5.5608,-5.7405,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.1417,-.2342,0;3.7962,-.3733,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;7.4438,-4.5531,0;7.4438,-5.1958,0;3.1778,-4.3298,0;3.1778,-3.687,0;6.474,-3.516,0;7.0307,-3.8374,0;3.5636,-1.4626,0;5.5608,-3.1424,0;5.5608,-4.8744,0;7.0307,-5.9115,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;4.5608,-4.5084,0;4.5608,-3.5084,0;4.0608,-4.0084,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;7.4128,-8.1074,0;
Duplicates	ChEBI181371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181371.sdf