CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101032_p7 (1090)

Formula C₁₇H₂₁N₂

MW 253.37

InChIKey VEJWDLHOLWGRLH-JTTDFXFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.2259

PSA 7.68

MR 88.1517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.8314

PM7_Total_Energy_ev -2736.62554

PM7_Electronic_Energy_ev -20161.00273

PM7_Dipole_Debye 5.89039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.307

PM7_LUMO_Energy_ev -3.996

PM7_COSMO_Area_square_ang 300.57

PM7_COSMO_Volue_cubic_ang 335.88

PM7_Electron_Affinity_ev 3.996

PM7_Ionization_Energy_ev 11.307

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.6515

PM7_Electronigativity_ev 7.6515

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 8.007858329913828

OPENEYE_Name 1-benzyl-4-phenyl-piperazin-1-ium

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)c3ccccc3

Canonical_SMILES c1ccc(cc1)C[NH+]1CCN(CC1)c1ccccc1

InChI 1/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2/p+1/fC17H21N2/h18H/q+1

InChI_3D 1S/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,17,11,12,19,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s12s13s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:-2.1995,5.1534,0;.8674,-3.508,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.5679,4.563,0;-1.8949,3.4452,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.9043,3.6158,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5217,5.5358,0;.8674,-4.008,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.076,4.6522,0;-2.0664,2.9755,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL101032_p7;CHEMBL2153430_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p7.sdf

Formula	C₁₇H₂₁N₂
MW	253.37
InChIKey	VEJWDLHOLWGRLH-JTTDFXFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.2259
PSA	7.68
MR	88.1517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.8314
PM7_Total_Energy_ev	-2736.62554
PM7_Electronic_Energy_ev	-20161.00273
PM7_Dipole_Debye	5.89039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.307
PM7_LUMO_Energy_ev	-3.996
PM7_COSMO_Area_square_ang	300.57
PM7_COSMO_Volue_cubic_ang	335.88
PM7_Electron_Affinity_ev	3.996
PM7_Ionization_Energy_ev	11.307
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.6515
PM7_Electronigativity_ev	7.6515
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	8.007858329913828
OPENEYE_Name	1-benzyl-4-phenyl-piperazin-1-ium
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)C[NH+]1CCN(CC1)c1ccccc1
InChI	1/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2/p+1/fC17H21N2/h18H/q+1
InChI_3D	1S/C17H20N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h1-10H,11-15H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,17,11,12,19,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s12s13s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:-2.1995,5.1534,0;.8674,-3.508,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.5679,4.563,0;-1.8949,3.4452,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.9043,3.6158,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5217,5.5358,0;.8674,-4.008,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.076,4.6522,0;-2.0664,2.9755,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL101032_p7;CHEMBL2153430_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101032_p7.sdf