CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183407_p0 (98221)

Formula C₂₁H₂₇N₃O

MW 337.46

InChIKey ZXEFTMQOVJESFF-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.379

PSA 35.58

MR 110.117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.4423

PM7_Total_Energy_ev -3797.69365

PM7_Electronic_Energy_ev -29847.98753

PM7_Dipole_Debye 5.92853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 395.06

PM7_COSMO_Volue_cubic_ang 436.78

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.131775442614832

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

SMILES c1cc(c(cc1C(=O)NCc2ccc(cc2)N3CCN(CC3)C)C)C

Canonical_SMILES CN1CCN(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)/f/h22H

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)

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:52nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.3674,-4.508,0;.3674,-4.508,0;1.3004,-5.758,0;

Duplicates ChEBI183407_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p0.sdf

Formula	C₂₁H₂₇N₃O
MW	337.46
InChIKey	ZXEFTMQOVJESFF-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.379
PSA	35.58
MR	110.117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.4423
PM7_Total_Energy_ev	-3797.69365
PM7_Electronic_Energy_ev	-29847.98753
PM7_Dipole_Debye	5.92853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	395.06
PM7_COSMO_Volue_cubic_ang	436.78
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.131775442614832
OPENEYE_Name	3,4-dimethyl-~{N}-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILES	c1cc(c(cc1C(=O)NCc2ccc(cc2)N3CCN(CC3)C)C)C
Canonical_SMILES	CN1CCN(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)/f/h22H
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)
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:52nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.3674,-4.508,0;.3674,-4.508,0;1.3004,-5.758,0;
Duplicates	ChEBI183407_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183407_p0.sdf