CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI583_p7 (147)

Formula C₂₁H₂₇N₂O₂

MW 339.46

InChIKey APHMCINPFLAAQH-POWQEDPXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.2729

PSA 33.98

MR 104.384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.0943

PM7_Total_Energy_ev -3900.86222

PM7_Electronic_Energy_ev -36722.63374

PM7_Dipole_Debye 12.46718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.38

PM7_LUMO_Energy_ev -3.297

PM7_COSMO_Area_square_ang 318.9

PM7_COSMO_Volue_cubic_ang 409.94

PM7_Electron_Affinity_ev 3.297

PM7_Ionization_Energy_ev 11.38

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -7.3385

PM7_Electronigativity_ev 7.3385

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 6.662573580353829

OPENEYE_Name 1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-17-oxa-5-aza-15-azoniahexacyclo[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)C34CC[NH+]5C36C(CCC5)(CCC4N2C(=O)C)CCO6

Canonical_SMILES CC(=O)N1c2ccccc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)[N@@H+](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/p+1/fC21H27N2O2/h22H/q+1

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/p+1/t18-,19-,20-,21+/m1/s1

AuxInfo 1/1/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/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;3.4672,.3609,0;

Duplicates ChEBI583_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p7.sdf

Formula	C₂₁H₂₇N₂O₂
MW	339.46
InChIKey	APHMCINPFLAAQH-POWQEDPXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.2729
PSA	33.98
MR	104.384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.0943
PM7_Total_Energy_ev	-3900.86222
PM7_Electronic_Energy_ev	-36722.63374
PM7_Dipole_Debye	12.46718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.38
PM7_LUMO_Energy_ev	-3.297
PM7_COSMO_Area_square_ang	318.9
PM7_COSMO_Volue_cubic_ang	409.94
PM7_Electron_Affinity_ev	3.297
PM7_Ionization_Energy_ev	11.38
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-7.3385
PM7_Electronigativity_ev	7.3385
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	6.662573580353829
OPENEYE_Name	1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-17-oxa-5-aza-15-azoniahexacyclo[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)C34CC[NH+]5C36C(CCC5)(CCC4N2C(=O)C)CCO6
Canonical_SMILES	CC(=O)N1c2ccccc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)[N@@H+](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/p+1/fC21H27N2O2/h22H/q+1
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/p+1/t18-,19-,20-,21+/m1/s1
AuxInfo	1/1/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/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;3.4672,.3609,0;
Duplicates	ChEBI583_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI583_p7.sdf