CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104204_p7 (4351)

Formula C₁₈H₂₄N₃O₃

MW 330.41

InChIKey PVJYNFRNHSYBAL-UPRMXTTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.4482

PSA 59.15

MR 99.7469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.11998

PM7_Total_Energy_ev -3971.34429

PM7_Electronic_Energy_ev -31061.85212

PM7_Dipole_Debye 8.24201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.87

PM7_LUMO_Energy_ev -3.38

PM7_COSMO_Area_square_ang 357.25

PM7_COSMO_Volue_cubic_ang 405.63

PM7_Electron_Affinity_ev 3.38

PM7_Ionization_Energy_ev 10.87

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.125

PM7_Electronigativity_ev 7.125

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 6.7777870493991985

OPENEYE_Name ~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]furan-2-carboxamide

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)c3ccco3)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCNC(=O)c1ccco1

InChI 1/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)/p+1/fC18H24N3O3/h19-20H/q+1

InChI_3D 1S/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)/p+1

AuxInfo 1/1/N:16,1,2,3,4,5,6,18,17,14,15,12,13,7,8,9,10,11,21,20,19,22,24,23/E:(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s10;;;s12;s13;;;s17;s8s12s13;s14s15s17;s11s18;d11;s7s10;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s20;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.5546,5.8264,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.1764,4.8991,0;-3.7891,6.4697,0;.8674,-1.4976,0;-.0046,-1.9976,0;-3.1773,4.9699,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-2.9371,5.9453,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-5.04,5.9464,0;2.172,-1.747,0;-.4272,-3.2553,0;-4.4404,4.4745,0;-3.8258,6.9684,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL104204_p7;CHEMBL479208_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p7.sdf

Formula	C₁₈H₂₄N₃O₃
MW	330.41
InChIKey	PVJYNFRNHSYBAL-UPRMXTTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.4482
PSA	59.15
MR	99.7469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.11998
PM7_Total_Energy_ev	-3971.34429
PM7_Electronic_Energy_ev	-31061.85212
PM7_Dipole_Debye	8.24201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.87
PM7_LUMO_Energy_ev	-3.38
PM7_COSMO_Area_square_ang	357.25
PM7_COSMO_Volue_cubic_ang	405.63
PM7_Electron_Affinity_ev	3.38
PM7_Ionization_Energy_ev	10.87
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.125
PM7_Electronigativity_ev	7.125
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	6.7777870493991985
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]furan-2-carboxamide
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCNC(=O)c3ccco3)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCNC(=O)c1ccco1
InChI	1/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)/p+1/fC18H24N3O3/h19-20H/q+1
InChI_3D	1S/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)/p+1
AuxInfo	1/1/N:16,1,2,3,4,5,6,18,17,14,15,12,13,7,8,9,10,11,21,20,19,22,24,23/E:(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s10;;;s12;s13;;;s17;s8s12s13;s14s15s17;s11s18;d11;s7s10;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s20;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-4.5546,5.8264,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.1764,4.8991,0;-3.7891,6.4697,0;.8674,-1.4976,0;-.0046,-1.9976,0;-3.1773,4.9699,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-2.9371,5.9453,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-5.04,5.9464,0;2.172,-1.747,0;-.4272,-3.2553,0;-4.4404,4.4745,0;-3.8258,6.9684,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL104204_p7;CHEMBL479208_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p7.sdf