CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28463_p7 (8225)

Formula C₂₂H₃₁N₂O₂

MW 355.5

InChIKey ARQOGCYMPUOVHK-MZKNBEABNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.9435

PSA 33.98

MR 111.867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.35955

PM7_Total_Energy_ev -4077.60087

PM7_Electronic_Energy_ev -39395.4357

PM7_Dipole_Debye 14.7955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.276

PM7_LUMO_Energy_ev -3.41

PM7_COSMO_Area_square_ang 345.49

PM7_COSMO_Volue_cubic_ang 448.7

PM7_Electron_Affinity_ev 3.41

PM7_Ionization_Energy_ev 11.276

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -7.343

PM7_Electronigativity_ev 7.343

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 6.854773582506992

OPENEYE_Name 1-[(1~{R},9~{R},12~{R},16~{R},19~{R})-12-ethyl-6-methoxy-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5-trien-8-yl]ethanone

SMILES c1cc2c(c(c1)OC)N(C3C24CC[NH+]5C4C(CCC5)(CC3)CC)C(=O)C

Canonical_SMILES CC[C@@]12CCC[N@H+]3[C@H]2[C@]2([C@@H](CC1)N(c1c2cccc1OC)C(=O)C)CC3

InChI 1/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/p+1/fC22H31N2O2/h23H/q+1

InChI_3D 1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/p+1/t18-,20-,21-,22-/m1/s1

AuxInfo 1/1/N:20,19,21,22,1,8,2,3,9,10,11,12,13,14,7,4,6,15,5,16,18,17,24,23,25,26/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s8;s9;;s8;s12;s9;;s4s12s15s16;s10s11s16;s7;;;s18s20;s5s7s15;s13s14s16;d7;s6s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:-1.0042,-.1,0;-1.4224,-1.0206,0;;-.8314,-1.8352,0;.1728,-1.7353,0;.586,-.8206,0;1.5491,-2.8825,0;-3.669,-4.3204,0;-.1877,-4.3353,0;-2.8021,-4.8268,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-3.6639,-3.3108,0;-2.532,-1.827,0;-.1823,-3.3314,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;1.8479,-3.8368,0;-1.9387,-7.0752,0;1.9941,.1879,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;2.2261,-2.1465,0;1.5812,-.7228,0;-1.2955,.3064,0;-1.9199,-1.0708,0;.2065,.4554,0;-3.8424,-4.7894,0;-4.161,-4.2311,0;.3053,-4.2517,0;-.0202,-4.8064,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-.7438,-5.2157,0;-1.3862,-5.2111,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;.2729,-3.5382,0;-1.4873,-3.5711,0;2.325,-3.6874,0;1.3707,-3.9862,0;1.9973,-4.3139,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.5388,.3944,0;2.4495,-.0185,0;2.2006,.6433,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-2.7936,-3.3076,0;

Duplicates ChEBI28463_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28463_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28463_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28463_p7.sdf

Formula	C₂₂H₃₁N₂O₂
MW	355.5
InChIKey	ARQOGCYMPUOVHK-MZKNBEABNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.9435
PSA	33.98
MR	111.867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.35955
PM7_Total_Energy_ev	-4077.60087
PM7_Electronic_Energy_ev	-39395.4357
PM7_Dipole_Debye	14.7955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.276
PM7_LUMO_Energy_ev	-3.41
PM7_COSMO_Area_square_ang	345.49
PM7_COSMO_Volue_cubic_ang	448.7
PM7_Electron_Affinity_ev	3.41
PM7_Ionization_Energy_ev	11.276
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-7.343
PM7_Electronigativity_ev	7.343
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	6.854773582506992
OPENEYE_Name	1-[(1~{R},9~{R},12~{R},16~{R},19~{R})-12-ethyl-6-methoxy-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5-trien-8-yl]ethanone
SMILES	c1cc2c(c(c1)OC)N(C3C24CC[NH+]5C4C(CCC5)(CC3)CC)C(=O)C
Canonical_SMILES	CC[C@@]12CCC[N@H+]3[C@H]2[C@]2([C@@H](CC1)N(c1c2cccc1OC)C(=O)C)CC3
InChI	1/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/p+1/fC22H31N2O2/h23H/q+1
InChI_3D	1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/p+1/t18-,20-,21-,22-/m1/s1
AuxInfo	1/1/N:20,19,21,22,1,8,2,3,9,10,11,12,13,14,7,4,6,15,5,16,18,17,24,23,25,26/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s8;s9;;s8;s12;s9;;s4s12s15s16;s10s11s16;s7;;;s18s20;s5s7s15;s13s14s16;d7;s6s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:-1.0042,-.1,0;-1.4224,-1.0206,0;;-.8314,-1.8352,0;.1728,-1.7353,0;.586,-.8206,0;1.5491,-2.8825,0;-3.669,-4.3204,0;-.1877,-4.3353,0;-2.8021,-4.8268,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-3.6639,-3.3108,0;-2.532,-1.827,0;-.1823,-3.3314,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;1.8479,-3.8368,0;-1.9387,-7.0752,0;1.9941,.1879,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;2.2261,-2.1465,0;1.5812,-.7228,0;-1.2955,.3064,0;-1.9199,-1.0708,0;.2065,.4554,0;-3.8424,-4.7894,0;-4.161,-4.2311,0;.3053,-4.2517,0;-.0202,-4.8064,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-.7438,-5.2157,0;-1.3862,-5.2111,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;.2729,-3.5382,0;-1.4873,-3.5711,0;2.325,-3.6874,0;1.3707,-3.9862,0;1.9973,-4.3139,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.5388,.3944,0;2.4495,-.0185,0;2.2006,.6433,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-2.7936,-3.3076,0;
Duplicates	ChEBI28463_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28463_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28463_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28463_p7.sdf