CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111896_p7 (12994)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey BBEVNYGQARSQPY-KUNGAOKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

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 3.77

logP 3.6585

PSA 7.68

MR 97.7657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.92692

PM7_Total_Energy_ev -3036.53712

PM7_Electronic_Energy_ev -23429.94367

PM7_Dipole_Debye 4.80362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.346

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 338.02

PM7_COSMO_Volue_cubic_ang 380.6

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 11.346

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -7.5675

PM7_Electronigativity_ev 7.5675

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 7.578014589122668

OPENEYE_Name 1-phenyl-4-(3-phenylpropyl)piperazin-4-ium

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

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

InChI 1/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2/p+1/fC19H25N2/h20H/q+1

InChI_3D 1S/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,18,7,8,17,9,10,19,15,16,13,14,11,12,21,20/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s17;s18;s12s13s14;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-3.4881,6.683,0;.8674,-3.508,0;-2.5041,6.8614,0;-3.831,5.7436,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-1.8565,6.0926,0;-3.1834,4.9748,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.1928,5.1454,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.8102,7.0654,0;.8674,-4.008,0;-2.3347,7.3318,0;-4.3234,5.6565,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.3645,6.1818,0;-3.3549,4.5051,0;-.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;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL111896_p7;CHEMBL2153432_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	BBEVNYGQARSQPY-KUNGAOKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
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	3.77
logP	3.6585
PSA	7.68
MR	97.7657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.92692
PM7_Total_Energy_ev	-3036.53712
PM7_Electronic_Energy_ev	-23429.94367
PM7_Dipole_Debye	4.80362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.346
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	338.02
PM7_COSMO_Volue_cubic_ang	380.6
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	11.346
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-7.5675
PM7_Electronigativity_ev	7.5675
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	7.578014589122668
OPENEYE_Name	1-phenyl-4-(3-phenylpropyl)piperazin-4-ium
SMILES	c1ccc(cc1)CCC[NH+]2CCN(CC2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)CCC[NH+]1CCN(CC1)c1ccccc1
InChI	1/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2/p+1/fC19H25N2/h20H/q+1
InChI_3D	1S/C19H24N2/c1-3-8-18(9-4-1)10-7-13-20-14-16-21(17-15-20)19-11-5-2-6-12-19/h1-6,8-9,11-12H,7,10,13-17H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,18,7,8,17,9,10,19,15,16,13,14,11,12,21,20/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11;s17;s18;s12s13s14;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-3.4881,6.683,0;.8674,-3.508,0;-2.5041,6.8614,0;-3.831,5.7436,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-1.8565,6.0926,0;-3.1834,4.9748,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.1928,5.1454,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.8102,7.0654,0;.8674,-4.008,0;-2.3347,7.3318,0;-4.3234,5.6565,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.3645,6.1818,0;-3.3549,4.5051,0;-.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;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL111896_p7;CHEMBL2153432_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111896_p7.sdf