CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI583_p0 (146)

Formula C₂₁H₂₆N₂O₂

MW 338.45

InChIKey APHMCINPFLAAQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.0587

PSA 32.78

MR 103.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.54359

PM7_Total_Energy_ev -3893.64825

PM7_Electronic_Energy_ev -36237.76412

PM7_Dipole_Debye 5.18958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev 0.262

PM7_COSMO_Area_square_ang 317.28

PM7_COSMO_Volue_cubic_ang 405.97

PM7_Electron_Affinity_ev -0.262

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.108

PM7_Electronigativity_ev 4.108

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 1.9308540045766591

OPENEYE_Name 1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-17-oxa-5,15-diazahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-6,8,10-trien-5-yl]ethanone

SMILES c1ccc2c(c1)C34CCN5C36C(CCC5)(CCC4N2C(=O)C)CCO6

Canonical_SMILES CC(=O)N1c2ccccc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)N(CC2)CCC1

InChI 1/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3

InChI_3D 1S/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/t18-,19-,20-,21+/m1/s1

AuxInfo 1/0/N:21,1,2,8,3,4,9,10,11,12,13,14,15,16,7,5,6,17,19,18,20,23,22,24,25/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;s8;s12;s13;s9;s5s12s17;s10s11s13;s18s19;s7;s6s7s17;s14s15s20;d7;s16s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s21;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.118,-3.7681,0;4.6254,1.0001,0;3.9052,-2.3883,0;4.9344,.0491,0;4.5743,-1.6451,0;1.6691,-.4862,0;4.3698,-1.6886,0;3.6473,1.208,0;1.9781,.4649,0;3.4563,-2.0953,0;2.9271,-2.1804,0;2.4781,-1.0739,0;4.2653,-.6941,0;3.2872,-.4862,0;1.252,-4.2681,0;2.118,-2.7681,0;2.9781,.4649,0;2.9841,-4.2681,0;2.7872,-1.3522,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.6429,1.4998,0;5.1206,1.0697,0;4.3292,-2.6532,0;3.7179,-2.8519,0;5.3759,.2838,0;5.2423,-.3449,0;5.0158,-1.4104,0;4.8822,-2.0391,0;1.4191,-.9192,0;1.2124,-.2828,0;4.8589,-1.5846,0;4.5243,-2.1641,0;3.2233,1.473,0;3.8346,1.6716,0;1.4891,.5689,0;2.0304,.9622,0;3.7063,-2.5283,0;3.0518,-2.3892,0;2.4515,-2.0258,0;1.502,-4.7012,0;1.002,-3.8351,0;.819,-4.5181,0;

Duplicates ChEBI583_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p0.sdf

Formula	C₂₁H₂₆N₂O₂
MW	338.45
InChIKey	APHMCINPFLAAQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.0587
PSA	32.78
MR	103.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.54359
PM7_Total_Energy_ev	-3893.64825
PM7_Electronic_Energy_ev	-36237.76412
PM7_Dipole_Debye	5.18958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	0.262
PM7_COSMO_Area_square_ang	317.28
PM7_COSMO_Volue_cubic_ang	405.97
PM7_Electron_Affinity_ev	-0.262
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.108
PM7_Electronigativity_ev	4.108
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	1.9308540045766591
OPENEYE_Name	1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-17-oxa-5,15-diazahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-6,8,10-trien-5-yl]ethanone
SMILES	c1ccc2c(c1)C34CCN5C36C(CCC5)(CCC4N2C(=O)C)CCO6
Canonical_SMILES	CC(=O)N1c2ccccc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)N(CC2)CCC1
InChI	1/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3
InChI_3D	1S/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/t18-,19-,20-,21+/m1/s1
AuxInfo	1/0/N:21,1,2,8,3,4,9,10,11,12,13,14,15,16,7,5,6,17,19,18,20,23,22,24,25/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;s8;s12;s13;s9;s5s12s17;s10s11s13;s18s19;s7;s6s7s17;s14s15s20;d7;s16s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s21;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.118,-3.7681,0;4.6254,1.0001,0;3.9052,-2.3883,0;4.9344,.0491,0;4.5743,-1.6451,0;1.6691,-.4862,0;4.3698,-1.6886,0;3.6473,1.208,0;1.9781,.4649,0;3.4563,-2.0953,0;2.9271,-2.1804,0;2.4781,-1.0739,0;4.2653,-.6941,0;3.2872,-.4862,0;1.252,-4.2681,0;2.118,-2.7681,0;2.9781,.4649,0;2.9841,-4.2681,0;2.7872,-1.3522,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.6429,1.4998,0;5.1206,1.0697,0;4.3292,-2.6532,0;3.7179,-2.8519,0;5.3759,.2838,0;5.2423,-.3449,0;5.0158,-1.4104,0;4.8822,-2.0391,0;1.4191,-.9192,0;1.2124,-.2828,0;4.8589,-1.5846,0;4.5243,-2.1641,0;3.2233,1.473,0;3.8346,1.6716,0;1.4891,.5689,0;2.0304,.9622,0;3.7063,-2.5283,0;3.0518,-2.3892,0;2.4515,-2.0258,0;1.502,-4.7012,0;1.002,-3.8351,0;.819,-4.5181,0;
Duplicates	ChEBI583_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p0.sdf