CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI769_p7_t0 (190)

Formula C₂₂H₂₇N₂O₃

MW 367.47

InChIKey AEXBRBWRPNGGEZ-BBHQZPBSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.5199

PSA 52

MR 111.909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.23838

PM7_Total_Energy_ev -4317.89819

PM7_Electronic_Energy_ev -39227.64885

PM7_Dipole_Debye 9.50864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.254

PM7_LUMO_Energy_ev -3.439

PM7_COSMO_Area_square_ang 362.49

PM7_COSMO_Volue_cubic_ang 445.72

PM7_Electron_Affinity_ev 3.439

PM7_Ionization_Energy_ev 11.254

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -7.3465

PM7_Electronigativity_ev 7.3465

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 6.906086020473449

OPENEYE_Name methyl (1~{R},12~{R},16~{R},19~{S})-12-ethyl-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

SMILES c1cc(cc2c1C34C(=C(CC5(C3[NH+](CC=C5)CC4)CC)C(=O)OC)N2)OC

Canonical_SMILES COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CC[N@@H+]4CC=C3)CC)C(=O)OC

InChI 1/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/fC22H27N2O3/h24H/q+1

InChI_3D 1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,7,2,1,8,14,12,15,3,13,6,9,4,5,10,11,16,18,17,23,24,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s9;s7;s9;;s14;;s4s10s14s16;s8s13s16;;;;s18s19;s5s10;s12s15s16;d11;s6s20;s11s21;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.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;-.1693,1.7238,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;.413,.9107,0;.6678,-5.8413,0;-1.9199,-1.0708,0;-1.2955,.3064,0;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,-5.2111,0;-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;.2372,2.0149,0;-.4604,2.1303,0;-.5758,1.4326,0;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 ChEBI769_p7_t0;ChEBI58930_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI769_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI769_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI769_p7_t0.sdf

Formula	C₂₂H₂₇N₂O₃
MW	367.47
InChIKey	AEXBRBWRPNGGEZ-BBHQZPBSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.5199
PSA	52
MR	111.909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.23838
PM7_Total_Energy_ev	-4317.89819
PM7_Electronic_Energy_ev	-39227.64885
PM7_Dipole_Debye	9.50864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.254
PM7_LUMO_Energy_ev	-3.439
PM7_COSMO_Area_square_ang	362.49
PM7_COSMO_Volue_cubic_ang	445.72
PM7_Electron_Affinity_ev	3.439
PM7_Ionization_Energy_ev	11.254
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-7.3465
PM7_Electronigativity_ev	7.3465
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	6.906086020473449
OPENEYE_Name	methyl (1~{R},12~{R},16~{R},19~{S})-12-ethyl-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILES	c1cc(cc2c1C34C(=C(CC5(C3[NH+](CC=C5)CC4)CC)C(=O)OC)N2)OC
Canonical_SMILES	COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CC[N@@H+]4CC=C3)CC)C(=O)OC
InChI	1/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/fC22H27N2O3/h24H/q+1
InChI_3D	1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,7,2,1,8,14,12,15,3,13,6,9,4,5,10,11,16,18,17,23,24,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s9;s7;s9;;s14;;s4s10s14s16;s8s13s16;;;;s18s19;s5s10;s12s15s16;d11;s6s20;s11s21;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.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;-.1693,1.7238,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;.413,.9107,0;.6678,-5.8413,0;-1.9199,-1.0708,0;-1.2955,.3064,0;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,-5.2111,0;-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;.2372,2.0149,0;-.4604,2.1303,0;-.5758,1.4326,0;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	ChEBI769_p7_t0;ChEBI58930_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI769_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI769_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI769_p7_t0.sdf