CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181374 (96949)

Formula C₂₇H₃₅NO₂

MW 405.58

InChIKey FDYCJJJTQUSEOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

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 0

XLogP3 0

XLogP 4.99

logP 5.6628

PSA 45.25

MR 122.927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.03984

PM7_Total_Energy_ev -4565.42096

PM7_Electronic_Energy_ev -44712.84332

PM7_Dipole_Debye 4.2479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.041

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 411.18

PM7_COSMO_Volue_cubic_ang 516.08

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 8.041

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -3.965

PM7_Electronigativity_ev 3.965

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 1.9285114082433759

OPENEYE_Name 2-[(1~{S},2~{S},5~{S},7~{S},11~{R},14~{S})-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-ol

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

Canonical_SMILES CC([C@@H]1CC=C2[C@@H](O1)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)(O)C

InChI 1/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3

InChI_3D 1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1

AuxInfo 1/0/N:25,26,24,23,1,2,3,4,15,9,13,12,14,16,11,19,5,10,6,17,7,18,20,8,27,22,21,28,30,29/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;s9;;;s13;s14;s10s13;s10s14;s11s15;s12;s8s19;s16s17s21;s21;s22;;;s20s25s26;s7s8;s18s20;s27;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s30;/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;6.5608,-4.0084,0;5.5608,-4.0084,0;3.3917,-.6672,0;7.0608,-4.8744,0;5.5608,-2.2764,0;4.0608,-4.8744,0;5.0608,-1.4103,0;3.5608,-4.0084,0;5.0608,-3.1424,0;5.0608,-4.8744,0;4.0608,-1.4103,0;6.5608,-5.7405,0;3.5608,-2.2764,0;4.0608,-3.1424,0;3.1541,-1.3628,0;2.3108,-3.1424,0;5.2721,-7.2902,0;7.2417,-7.6375,0;6.2569,-7.4639,0;1.6691,-2.4752,0;5.5608,-5.7405,0;6.0833,-8.4487,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;7.4438,-4.5531,0;7.4438,-5.1958,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;3.1778,-4.3298,0;3.1778,-3.687,0;4.8108,-2.7094,0;5.5608,-4.8744,0;4.3108,-1.8434,0;7.0307,-5.9115,0;3.6109,-1.1595,0;2.9507,-.9061,0;2.6973,-1.5662,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;4.7797,-7.2034,0;5.359,-6.7978,0;7.3286,-7.1451,0;7.1549,-8.1299,0;7.7342,-7.7244,0;1.5652,-2.9643,0;6.4663,-8.7701,0;

Duplicates ChEBI181374

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181374.sdf

Formula	C₂₇H₃₅NO₂
MW	405.58
InChIKey	FDYCJJJTQUSEOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
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	0
XLogP3	0
XLogP	4.99
logP	5.6628
PSA	45.25
MR	122.927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.03984
PM7_Total_Energy_ev	-4565.42096
PM7_Electronic_Energy_ev	-44712.84332
PM7_Dipole_Debye	4.2479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.041
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	411.18
PM7_COSMO_Volue_cubic_ang	516.08
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	8.041
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-3.965
PM7_Electronigativity_ev	3.965
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	1.9285114082433759
OPENEYE_Name	2-[(1~{S},2~{S},5~{S},7~{S},11~{R},14~{S})-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5=CCC(O6)C(C)(C)O)C)C
Canonical_SMILES	CC([C@@H]1CC=C2[C@@H](O1)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)(O)C
InChI	1/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3
InChI_3D	1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1
AuxInfo	1/0/N:25,26,24,23,1,2,3,4,15,9,13,12,14,16,11,19,5,10,6,17,7,18,20,8,27,22,21,28,30,29/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;s9;;;s13;s14;s10s13;s10s14;s11s15;s12;s8s19;s16s17s21;s21;s22;;;s20s25s26;s7s8;s18s20;s27;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s30;/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;6.5608,-4.0084,0;5.5608,-4.0084,0;3.3917,-.6672,0;7.0608,-4.8744,0;5.5608,-2.2764,0;4.0608,-4.8744,0;5.0608,-1.4103,0;3.5608,-4.0084,0;5.0608,-3.1424,0;5.0608,-4.8744,0;4.0608,-1.4103,0;6.5608,-5.7405,0;3.5608,-2.2764,0;4.0608,-3.1424,0;3.1541,-1.3628,0;2.3108,-3.1424,0;5.2721,-7.2902,0;7.2417,-7.6375,0;6.2569,-7.4639,0;1.6691,-2.4752,0;5.5608,-5.7405,0;6.0833,-8.4487,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;7.4438,-4.5531,0;7.4438,-5.1958,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;3.1778,-4.3298,0;3.1778,-3.687,0;4.8108,-2.7094,0;5.5608,-4.8744,0;4.3108,-1.8434,0;7.0307,-5.9115,0;3.6109,-1.1595,0;2.9507,-.9061,0;2.6973,-1.5662,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;4.7797,-7.2034,0;5.359,-6.7978,0;7.3286,-7.1451,0;7.1549,-8.1299,0;7.7342,-7.7244,0;1.5652,-2.9643,0;6.4663,-8.7701,0;
Duplicates	ChEBI181374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181374.sdf