CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16776_p7_t0 (5890)

Formula C₂₁H₂₅N₂O₂

MW 337.44

InChIKey FNGGIPWAZSFKCN-HYUWJFMQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.5113

PSA 42.77

MR 105.417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.38107

PM7_Total_Energy_ev -3872.8851

PM7_Electronic_Energy_ev -34679.98534

PM7_Dipole_Debye 9.84419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.329

PM7_LUMO_Energy_ev -3.501

PM7_COSMO_Area_square_ang 333.27

PM7_COSMO_Volue_cubic_ang 412.74

PM7_Electron_Affinity_ev 3.501

PM7_Ionization_Energy_ev 11.329

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -7.415

PM7_Electronigativity_ev 7.415

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 7.023789601430761

OPENEYE_Name methyl (1~{R},12~{R},16~{R},19~{S})-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC=C5)CC4)CC)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CC[N@H+]2CC4)cccc3

InChI 1/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/fC21H25N2O2/h23H/q+1

InChI_3D 1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,7,3,4,8,14,12,15,13,9,5,6,10,11,16,18,17,22,23,24,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s9;s7;s9;;s14;;s5s10s14s16;s8s13s16;;;s18s19;s6s10;s12s15s16;d11;s11s20;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1877,-4.3353,0;-.1823,-3.3314,0;.6748,-4.8413,0;-3.6639,-3.3108,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;.6678,-5.8413,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;-2.7936,-3.3076,0;

Duplicates ChEBI16776_p7_t0;ChEBI57893_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16776_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16776_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16776_p7_t0.sdf

Formula	C₂₁H₂₅N₂O₂
MW	337.44
InChIKey	FNGGIPWAZSFKCN-HYUWJFMQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.5113
PSA	42.77
MR	105.417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.38107
PM7_Total_Energy_ev	-3872.8851
PM7_Electronic_Energy_ev	-34679.98534
PM7_Dipole_Debye	9.84419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.329
PM7_LUMO_Energy_ev	-3.501
PM7_COSMO_Area_square_ang	333.27
PM7_COSMO_Volue_cubic_ang	412.74
PM7_Electron_Affinity_ev	3.501
PM7_Ionization_Energy_ev	11.329
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-7.415
PM7_Electronigativity_ev	7.415
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	7.023789601430761
OPENEYE_Name	methyl (1~{R},12~{R},16~{R},19~{S})-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC=C5)CC4)CC)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CC[N@H+]2CC4)cccc3
InChI	1/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/fC21H25N2O2/h23H/q+1
InChI_3D	1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,7,3,4,8,14,12,15,13,9,5,6,10,11,16,18,17,22,23,24,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s9;s7;s9;;s14;;s5s10s14s16;s8s13s16;;;s18s19;s6s10;s12s15s16;d11;s11s20;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1877,-4.3353,0;-.1823,-3.3314,0;.6748,-4.8413,0;-3.6639,-3.3108,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;.6678,-5.8413,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;-2.7936,-3.3076,0;
Duplicates	ChEBI16776_p7_t0;ChEBI57893_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16776_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16776_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16776_p7_t0.sdf