CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101088_p7 (1158)

Formula C₂₂H₃₀N₃O

MW 352.5

InChIKey SOMANSAYQLKRSG-DJMJSJPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.5584

PSA 36.78

MR 116.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.41539

PM7_Total_Energy_ev -3954.62576

PM7_Electronic_Energy_ev -32473.52169

PM7_Dipole_Debye 6.85181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -3.764

PM7_COSMO_Area_square_ang 412.32

PM7_COSMO_Volue_cubic_ang 466.95

PM7_Electron_Affinity_ev 3.764

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -7.4405

PM7_Electronigativity_ev 7.4405

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 7.5290412416700665

OPENEYE_Name 3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(2-ethylphenyl)propanamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccccc3CC

Canonical_SMILES CCc1ccccc1NC(=O)CC[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/p+1/fC22H30N3O/h23-24H/q+1

InChI_3D 1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,21,22,16,17,14,15,20,10,11,12,13,25,24,23,26/E:(4,5)(8,9)(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;;s11s18;s10;s13;s21;s14s15s20;s16s17s22;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.4725,6.5074,0;-3.4886,6.6858,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-4.8155,5.5681,0;-2.8409,5.9171,0;.8674,-2.4976,0;-4.1679,4.7993,0;-3.1773,4.9699,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.8538,2.9206,0;-4.5109,3.8599,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5331,4.2051,0;-1.2084,5.321,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-4.7947,6.8898,0;-3.3191,7.1563,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-5.3079,5.481,0;-2.349,6.0063,0;-.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;-4.3842,2.7491,0;-5.3235,3.0921,0;-5.0253,2.4509,0;-4.0412,3.6884,0;-4.9805,4.0314,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;

Duplicates CHEMBL101088_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p7.sdf

Formula	C₂₂H₃₀N₃O
MW	352.5
InChIKey	SOMANSAYQLKRSG-DJMJSJPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.5584
PSA	36.78
MR	116.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.41539
PM7_Total_Energy_ev	-3954.62576
PM7_Electronic_Energy_ev	-32473.52169
PM7_Dipole_Debye	6.85181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-3.764
PM7_COSMO_Area_square_ang	412.32
PM7_COSMO_Volue_cubic_ang	466.95
PM7_Electron_Affinity_ev	3.764
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-7.4405
PM7_Electronigativity_ev	7.4405
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	7.5290412416700665
OPENEYE_Name	3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(2-ethylphenyl)propanamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccccc3CC
Canonical_SMILES	CCc1ccccc1NC(=O)CC[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/p+1/fC22H30N3O/h23-24H/q+1
InChI_3D	1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,21,22,16,17,14,15,20,10,11,12,13,25,24,23,26/E:(4,5)(8,9)(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;;s11s18;s10;s13;s21;s14s15s20;s16s17s22;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.4725,6.5074,0;-3.4886,6.6858,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-4.8155,5.5681,0;-2.8409,5.9171,0;.8674,-2.4976,0;-4.1679,4.7993,0;-3.1773,4.9699,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.8538,2.9206,0;-4.5109,3.8599,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5331,4.2051,0;-1.2084,5.321,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-4.7947,6.8898,0;-3.3191,7.1563,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-5.3079,5.481,0;-2.349,6.0063,0;-.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;-4.3842,2.7491,0;-5.3235,3.0921,0;-5.0253,2.4509,0;-4.0412,3.6884,0;-4.9805,4.0314,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;
Duplicates	CHEMBL101088_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p7.sdf