CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193015_s0_p0_t1 (2535471)

Formula C₂₂H₂₃N₂O₄

MW 379.43

InChIKey XFNGVDFEFZTDEA-KANLWXPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.8758

PSA 72.63

MR 113.799

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.12195

PM7_Total_Energy_ev -4555.14412

PM7_Electronic_Energy_ev -38381.77267

PM7_Dipole_Debye 19.80637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 373.96

PM7_COSMO_Volue_cubic_ang 459.49

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -8.098

PM7_Electronigativity_ev 8.098

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 8.225991470145509

OPENEYE_Name (1~{S},2~{R})-2-(4-methoxyphenyl)-1-[[5-(4-nitrophenyl)-2-furyl]methyl]pyrrolidin-1-ium

SMILES c1cc(ccc1c2ccc(o2)C[NH+]3CCCC3c4ccc(cc4)OC)N(=O)=O

Canonical_SMILES COc1ccc(cc1)[C@H]1CCC[N@H+]1Cc1ccc(o1)c1ccc(cc1)N(=O)=O

InChI 1/C22H22N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3/p+1/fC22H23N2O4/h23H/q+1

InChI_3D 1S/C22H22N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:21,17,18,1,2,3,4,5,6,7,8,10,9,19,22,12,11,13,14,16,20,15,24,23,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:24.5/rA:51cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10;;s17;s17;s12s18;;s16;s13;s19s20s22;d23;d23;s15s16;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s24;/rC:-3.0327,6.4542,0;-1.3079,6.6424,0;3.0107,-.7578,0;3.7191,.826,0;-3.1417,7.4535,0;-1.417,7.6417,0;3.9283,-1.1682,0;4.6367,.4155,0;-2.7503,4.3899,0;-2.3397,3.4764,0;-2.1163,6.0538,0;2.9108,.2372,0;-2.3344,8.0523,0;4.7459,-.5837,0;-2.0078,5.0597,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.7616,-1.9867,0;-.673,2.8406,0;-2.4429,9.0464,0;.5008,1.5426,0;-3.3581,9.4495,0;-1.6363,9.6374,0;-1.138,4.5655,0;5.6588,-.992,0;-3.4356,6.1581,0;-.8506,6.4402,0;2.6052,-1.0504,0;3.667,1.3233,0;-3.5999,7.6537,0;-1.0128,7.936,0;3.9782,-1.6657,0;5.0409,.7099,0;-3.2396,4.4927,0;-2.5887,3.0428,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates CHEMBL5193015_s0_p0_t1;CHEMBL5193015_s0_p7_t0;CHEMBL5193015_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t1.sdf

Formula	C₂₂H₂₃N₂O₄
MW	379.43
InChIKey	XFNGVDFEFZTDEA-KANLWXPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.8758
PSA	72.63
MR	113.799
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.12195
PM7_Total_Energy_ev	-4555.14412
PM7_Electronic_Energy_ev	-38381.77267
PM7_Dipole_Debye	19.80637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	373.96
PM7_COSMO_Volue_cubic_ang	459.49
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-8.098
PM7_Electronigativity_ev	8.098
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	8.225991470145509
OPENEYE_Name	(1~{S},2~{R})-2-(4-methoxyphenyl)-1-[[5-(4-nitrophenyl)-2-furyl]methyl]pyrrolidin-1-ium
SMILES	c1cc(ccc1c2ccc(o2)C[NH+]3CCCC3c4ccc(cc4)OC)N(=O)=O
Canonical_SMILES	COc1ccc(cc1)[C@H]1CCC[N@H+]1Cc1ccc(o1)c1ccc(cc1)N(=O)=O
InChI	1/C22H22N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3/p+1/fC22H23N2O4/h23H/q+1
InChI_3D	1S/C22H22N2O4/c1-27-19-10-6-16(7-11-19)21-3-2-14-23(21)15-20-12-13-22(28-20)17-4-8-18(9-5-17)24(25)26/h4-13,21H,2-3,14-15H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:21,17,18,1,2,3,4,5,6,7,8,10,9,19,22,12,11,13,14,16,20,15,24,23,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:24.5/rA:51cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10;;s17;s17;s12s18;;s16;s13;s19s20s22;d23;d23;s15s16;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s24;/rC:-3.0327,6.4542,0;-1.3079,6.6424,0;3.0107,-.7578,0;3.7191,.826,0;-3.1417,7.4535,0;-1.417,7.6417,0;3.9283,-1.1682,0;4.6367,.4155,0;-2.7503,4.3899,0;-2.3397,3.4764,0;-2.1163,6.0538,0;2.9108,.2372,0;-2.3344,8.0523,0;4.7459,-.5837,0;-2.0078,5.0597,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.7616,-1.9867,0;-.673,2.8406,0;-2.4429,9.0464,0;.5008,1.5426,0;-3.3581,9.4495,0;-1.6363,9.6374,0;-1.138,4.5655,0;5.6588,-.992,0;-3.4356,6.1581,0;-.8506,6.4402,0;2.6052,-1.0504,0;3.667,1.3233,0;-3.5999,7.6537,0;-1.0128,7.936,0;3.9782,-1.6657,0;5.0409,.7099,0;-3.2396,4.4927,0;-2.5887,3.0428,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	CHEMBL5193015_s0_p0_t1;CHEMBL5193015_s0_p7_t0;CHEMBL5193015_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193015_s0_p0_t1.sdf