CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181382 (96953)

Formula C₂₇H₃₁NO₃

MW 417.55

InChIKey HSFKQYJRJBEWKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 68

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.2074

PSA 51.32

MR 120.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.84248

PM7_Total_Energy_ev -4806.17818

PM7_Electronic_Energy_ev -47405.05679

PM7_Dipole_Debye 2.82453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 394.43

PM7_COSMO_Volue_cubic_ang 509.02

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.2835

PM7_Electronigativity_ev 4.2835

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.3611339917642518

OPENEYE_Name (1~{S},4~{S},5~{S},16~{S},19~{R},23~{R})-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC67C5=CC(=O)C(O6)C(O7)(C)C)C)C

Canonical_SMILES O=C1C=C2[C@@H]3CC[C@@H]4[C@]([C@@]3(C)CC[C@]32O[C@@H]1C(C)(C)O3)(C)c1[nH]c2c(c1C4)cccc2

InChI 1/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3

InChI_3D 1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:26,27,25,24,1,2,3,4,14,13,16,15,12,9,19,5,6,17,10,7,11,8,18,23,22,20,21,28,29,30,31/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;s6;;s13;;s15;s10s13;s11;s12s14;s8s19;s10s15;s16s17s20;s18;s20;s22;s23;s23;s7s8;d11;s18s21;s21s23;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/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;7.0608,-4.8744,0;3.3917,-.6672,0;5.5608,-2.2764,0;5.0608,-1.4103,0;7.8013,-7.7882,0;8.4441,-8.5543,0;5.0608,-3.1424,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;6.8165,-7.9619,0;8.1021,-9.494,0;7.5005,-6.0825,0;2.973,-3.0854,0;8.7448,-10.26,0;8.0991,-4.438,0;9.145,-6.681,0;1.6691,-2.4752,0;8.0608,-4.8744,0;6.1737,-7.1958,0;7.1585,-7.0222,0;-.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;5.9438,-1.955,0;5.9438,-2.5978,0;4.974,-.9179,0;5.5307,-1.2393,0;7.6303,-7.3184,0;8.2343,-7.5382,0;8.7655,-8.1713,0;8.8771,-8.8043,0;4.5608,-3.1424,0;6.474,-6.2329,0;4.3108,-1.8434,0;2.5685,-2.7915,0;3.3775,-3.3793,0;2.6791,-3.4899,0;9.1279,-9.9386,0;8.3618,-10.5814,0;9.0662,-10.643,0;7.6292,-4.267,0;8.5689,-4.609,0;8.2701,-3.9682,0;9.316,-6.2112,0;8.974,-7.1509,0;9.6148,-6.852,0;1.5652,-2.9643,0;

Duplicates ChEBI181382

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181382.sdf

Formula	C₂₇H₃₁NO₃
MW	417.55
InChIKey	HSFKQYJRJBEWKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	68
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.2074
PSA	51.32
MR	120.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.84248
PM7_Total_Energy_ev	-4806.17818
PM7_Electronic_Energy_ev	-47405.05679
PM7_Dipole_Debye	2.82453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	394.43
PM7_COSMO_Volue_cubic_ang	509.02
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.2835
PM7_Electronigativity_ev	4.2835
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.3611339917642518
OPENEYE_Name	(1~{S},4~{S},5~{S},16~{S},19~{R},23~{R})-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC67C5=CC(=O)C(O6)C(O7)(C)C)C)C
Canonical_SMILES	O=C1C=C2[C@@H]3CC[C@@H]4[C@]([C@@]3(C)CC[C@]32O[C@@H]1C(C)(C)O3)(C)c1[nH]c2c(c1C4)cccc2
InChI	1/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3
InChI_3D	1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:26,27,25,24,1,2,3,4,14,13,16,15,12,9,19,5,6,17,10,7,11,8,18,23,22,20,21,28,29,30,31/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;s6;;s13;;s15;s10s13;s11;s12s14;s8s19;s10s15;s16s17s20;s18;s20;s22;s23;s23;s7s8;d11;s18s21;s21s23;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/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;7.0608,-4.8744,0;3.3917,-.6672,0;5.5608,-2.2764,0;5.0608,-1.4103,0;7.8013,-7.7882,0;8.4441,-8.5543,0;5.0608,-3.1424,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;6.8165,-7.9619,0;8.1021,-9.494,0;7.5005,-6.0825,0;2.973,-3.0854,0;8.7448,-10.26,0;8.0991,-4.438,0;9.145,-6.681,0;1.6691,-2.4752,0;8.0608,-4.8744,0;6.1737,-7.1958,0;7.1585,-7.0222,0;-.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;5.9438,-1.955,0;5.9438,-2.5978,0;4.974,-.9179,0;5.5307,-1.2393,0;7.6303,-7.3184,0;8.2343,-7.5382,0;8.7655,-8.1713,0;8.8771,-8.8043,0;4.5608,-3.1424,0;6.474,-6.2329,0;4.3108,-1.8434,0;2.5685,-2.7915,0;3.3775,-3.3793,0;2.6791,-3.4899,0;9.1279,-9.9386,0;8.3618,-10.5814,0;9.0662,-10.643,0;7.6292,-4.267,0;8.5689,-4.609,0;8.2701,-3.9682,0;9.316,-6.2112,0;8.974,-7.1509,0;9.6148,-6.852,0;1.5652,-2.9643,0;
Duplicates	ChEBI181382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181382.sdf