CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183407_p7 (98222)

Formula C₂₁H₂₈N₃O

MW 338.47

InChIKey ZXEFTMQOVJESFF-GFLHYURENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 3.07

logP 3.5932

PSA 36.78

MR 111.08

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.77012

PM7_Total_Energy_ev -3804.78769

PM7_Electronic_Energy_ev -30597.63528

PM7_Dipole_Debye 28.97471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.856

PM7_LUMO_Energy_ev -4.012

PM7_COSMO_Area_square_ang 393.04

PM7_COSMO_Volue_cubic_ang 441.88

PM7_Electron_Affinity_ev 4.012

PM7_Ionization_Energy_ev 10.856

PM7_Energy_Gap_ev 6.844

PM7_Global_Hardness_ev 3.422

PM7_Global_Softness_ev 0.29222676797194624

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.8555

PM7_Electrophilicity_ev 8.074862068965517

OPENEYE_Name 3,4-dimethyl-~{N}-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzamide

SMILES c1cc(c(cc1C(=O)NCc2ccc(cc2)N3CC[NH+](CC3)C)C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)CNC(=O)c1ccc(c(c1)C)C

InChI 1/C21H27N3O/c1-16-4-7-19(14-17(16)2)21(25)22-15-18-5-8-20(9-6-18)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1/fC21H28N3O/h22-23H/q+1

InChI_3D 1S/C21H27N3O/c1-16-4-7-19(14-17(16)2)21(25)22-15-18-5-8-20(9-6-18)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1

AuxInfo 1/1/N:18,19,20,2,3,4,1,5,6,16,17,14,15,7,21,10,11,9,8,12,13,24,23,22,25/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s7d10;s5d6;s8;;;s14;s15;s10;s11;;s9;s12s14s15;s16s17s20;s13s21;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s23;/rC:-1.7314,-6.0068,0;-2.5997,-5.5105,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,-4.5028,0;-.8647,-5.508,0;.8674,-3.508,0;-2.6011,-4.5053,0;-1.7343,-3.9964,0;.8674,-1.4976,0;.0014,-6.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.4693,-4.0091,0;-1.7369,-2.2464,0;-.2601,2.851,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.508,0;.0014,-7.008,0;-1.7307,-6.5068,0;-3.0319,-5.7618,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,-4.2534,0;-.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;-3.7174,-4.4432,0;-3.2212,-3.575,0;-3.9034,-3.761,0;-2.2369,-2.2471,0;-1.2369,-2.2456,0;-1.7376,-1.7464,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.3674,-4.508,0;.3674,-4.508,0;1.3004,-5.758,0;1.1895,1.895,0;

Duplicates ChEBI183407_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p7.sdf

Formula	C₂₁H₂₈N₃O
MW	338.47
InChIKey	ZXEFTMQOVJESFF-GFLHYURENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	3.07
logP	3.5932
PSA	36.78
MR	111.08
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.77012
PM7_Total_Energy_ev	-3804.78769
PM7_Electronic_Energy_ev	-30597.63528
PM7_Dipole_Debye	28.97471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.856
PM7_LUMO_Energy_ev	-4.012
PM7_COSMO_Area_square_ang	393.04
PM7_COSMO_Volue_cubic_ang	441.88
PM7_Electron_Affinity_ev	4.012
PM7_Ionization_Energy_ev	10.856
PM7_Energy_Gap_ev	6.844
PM7_Global_Hardness_ev	3.422
PM7_Global_Softness_ev	0.29222676797194624
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.8555
PM7_Electrophilicity_ev	8.074862068965517
OPENEYE_Name	3,4-dimethyl-~{N}-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzamide
SMILES	c1cc(c(cc1C(=O)NCc2ccc(cc2)N3CC[NH+](CC3)C)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)CNC(=O)c1ccc(c(c1)C)C
InChI	1/C21H27N3O/c1-16-4-7-19(14-17(16)2)21(25)22-15-18-5-8-20(9-6-18)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1/fC21H28N3O/h22-23H/q+1
InChI_3D	1S/C21H27N3O/c1-16-4-7-19(14-17(16)2)21(25)22-15-18-5-8-20(9-6-18)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)/p+1
AuxInfo	1/1/N:18,19,20,2,3,4,1,5,6,16,17,14,15,7,21,10,11,9,8,12,13,24,23,22,25/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s7d10;s5d6;s8;;;s14;s15;s10;s11;;s9;s12s14s15;s16s17s20;s13s21;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s23;/rC:-1.7314,-6.0068,0;-2.5997,-5.5105,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,-4.5028,0;-.8647,-5.508,0;.8674,-3.508,0;-2.6011,-4.5053,0;-1.7343,-3.9964,0;.8674,-1.4976,0;.0014,-6.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.4693,-4.0091,0;-1.7369,-2.2464,0;-.2601,2.851,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.508,0;.0014,-7.008,0;-1.7307,-6.5068,0;-3.0319,-5.7618,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,-4.2534,0;-.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;-3.7174,-4.4432,0;-3.2212,-3.575,0;-3.9034,-3.761,0;-2.2369,-2.2471,0;-1.2369,-2.2456,0;-1.7376,-1.7464,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.3674,-4.508,0;.3674,-4.508,0;1.3004,-5.758,0;1.1895,1.895,0;
Duplicates	ChEBI183407_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p7.sdf