CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104947_p0_t1 (5139)

Formula C₁₉H₂₇N₄O₃

MW 359.45

InChIKey VUNCADMBSQOCKP-DFWZNTMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.7097

PSA 71.89

MR 107.923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.75191

PM7_Total_Energy_ev -4321.72845

PM7_Electronic_Energy_ev -32623.02774

PM7_Dipole_Debye 17.15258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 407.77

PM7_COSMO_Volue_cubic_ang 443.57

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 6.37

PM7_Global_Hardness_ev 3.185

PM7_Global_Softness_ev 0.3139717425431711

PM7_Chemical_Potential_ev -7.395

PM7_Electronigativity_ev 7.395

PM7_Back_Donation_Energy_ev -0.79625

PM7_Electrophilicity_ev 8.584933281004709

OPENEYE_Name ethyl 4-[3-[4-(1~{H}-imidazol-5-yl)phenoxy]propyl]piperazin-4-ium-1-carboxylate

SMILES c1cc(ccc1c2cnc[nH]2)OCCC[NH+]3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1cnc[nH]1

InChI 1/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)/p+1/fC19H27N4O3/h21-22H/q+1

InChI_3D 1S/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)/p+1

AuxInfo 1/1/N:15,18,16,1,2,3,4,17,13,14,11,12,19,5,6,7,8,9,10,20,21,23,22,24,26,25/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;;;;s11;s12;;;s16;s15;s16;s5d6;s6s9;s10s11s12;s13s14s17;d10;s8s19;s10s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s23;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;.1331,9.1912,0;-.7744,10.5353,0;-1.1687,7.9763,0;-1.8526,6.0858,0;-.8285,8.9166,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.1665,10.192,0;-1.3919,9.7431,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;.5272,8.8834,0;-.9124,11.0159,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8917,9.759,0;1.1895,1.895,0;

Duplicates CHEMBL104947_p0_t1;CHEMBL104947_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t1.sdf

Formula	C₁₉H₂₇N₄O₃
MW	359.45
InChIKey	VUNCADMBSQOCKP-DFWZNTMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.7097
PSA	71.89
MR	107.923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.75191
PM7_Total_Energy_ev	-4321.72845
PM7_Electronic_Energy_ev	-32623.02774
PM7_Dipole_Debye	17.15258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	407.77
PM7_COSMO_Volue_cubic_ang	443.57
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	6.37
PM7_Global_Hardness_ev	3.185
PM7_Global_Softness_ev	0.3139717425431711
PM7_Chemical_Potential_ev	-7.395
PM7_Electronigativity_ev	7.395
PM7_Back_Donation_Energy_ev	-0.79625
PM7_Electrophilicity_ev	8.584933281004709
OPENEYE_Name	ethyl 4-[3-[4-(1~{H}-imidazol-5-yl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(ccc1c2cnc[nH]2)OCCC[NH+]3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1cnc[nH]1
InChI	1/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)/p+1/fC19H27N4O3/h21-22H/q+1
InChI_3D	1S/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)/p+1
AuxInfo	1/1/N:15,18,16,1,2,3,4,17,13,14,11,12,19,5,6,7,8,9,10,20,21,23,22,24,26,25/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;;;;s11;s12;;;s16;s15;s16;s5d6;s6s9;s10s11s12;s13s14s17;d10;s8s19;s10s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s23;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;.1331,9.1912,0;-.7744,10.5353,0;-1.1687,7.9763,0;-1.8526,6.0858,0;-.8285,8.9166,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.1665,10.192,0;-1.3919,9.7431,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;.5272,8.8834,0;-.9124,11.0159,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8917,9.759,0;1.1895,1.895,0;
Duplicates	CHEMBL104947_p0_t1;CHEMBL104947_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t1.sdf