CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112037_p7 (13159)

Formula C₂₃H₂₇N₂

MW 331.48

InChIKey ZDMWBBFQNAAKPP-NYBQCXPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

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 4.82

logP 4.8117

PSA 7.68

MR 115.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.79069

PM7_Total_Energy_ev -3554.69775

PM7_Electronic_Energy_ev -29152.66896

PM7_Dipole_Debye 7.72255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.829

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 383.77

PM7_COSMO_Volue_cubic_ang 439.21

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 10.829

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -7.294

PM7_Electronigativity_ev 7.294

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 7.5250970297029705

OPENEYE_Name 1-[3-(2-naphthyl)propyl]-4-phenyl-piperazin-1-ium

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCc3ccc4ccccc4c3

Canonical_SMILES c1ccc(cc1)N1CC[NH+](CC1)CCCc1ccc2c(c1)cccc2

InChI 1/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2/p+1/fC23H27N2/h24H/q+1

InChI_3D 1S/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,22,21,6,7,10,11,9,8,23,19,20,17,18,12,15,13,14,16,25,24/E:(2,3)(10,11)(15,16)(17,18)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;;;s17;s18;s15;s21;s22;s16s17s18;s19s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.8674,-3.508,0;-3.794,8.3885,0;-2.8038,8.5648,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.1319,7.4468,0;-2.1518,7.7993,0;-3.8288,5.7375,0;-3.1827,4.9679,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-1.8491,6.0926,0;-3.4895,6.6783,0;-2.4996,6.8558,0;-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;.8674,-4.008,0;-4.1165,8.7705,0;-2.635,9.0354,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.6242,7.3593,0;-1.6595,7.8869,0;-4.321,5.65,0;-3.353,4.4978,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.357,6.1816,0;-.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 CHEMBL112037_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p7.sdf

Formula	C₂₃H₂₇N₂
MW	331.48
InChIKey	ZDMWBBFQNAAKPP-NYBQCXPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
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	4.82
logP	4.8117
PSA	7.68
MR	115.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.79069
PM7_Total_Energy_ev	-3554.69775
PM7_Electronic_Energy_ev	-29152.66896
PM7_Dipole_Debye	7.72255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.829
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	383.77
PM7_COSMO_Volue_cubic_ang	439.21
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	10.829
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-7.294
PM7_Electronigativity_ev	7.294
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	7.5250970297029705
OPENEYE_Name	1-[3-(2-naphthyl)propyl]-4-phenyl-piperazin-1-ium
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCc3ccc4ccccc4c3
Canonical_SMILES	c1ccc(cc1)N1CC[NH+](CC1)CCCc1ccc2c(c1)cccc2
InChI	1/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2/p+1/fC23H27N2/h24H/q+1
InChI_3D	1S/C23H26N2/c1-2-10-23(11-3-1)25-17-15-24(16-18-25)14-6-7-20-12-13-21-8-4-5-9-22(21)19-20/h1-5,8-13,19H,6-7,14-18H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,22,21,6,7,10,11,9,8,23,19,20,17,18,12,15,13,14,16,25,24/E:(2,3)(10,11)(15,16)(17,18)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;;;s17;s18;s15;s21;s22;s16s17s18;s19s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.8674,-3.508,0;-3.794,8.3885,0;-2.8038,8.5648,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.1319,7.4468,0;-2.1518,7.7993,0;-3.8288,5.7375,0;-3.1827,4.9679,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-1.8491,6.0926,0;-3.4895,6.6783,0;-2.4996,6.8558,0;-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;.8674,-4.008,0;-4.1165,8.7705,0;-2.635,9.0354,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.6242,7.3593,0;-1.6595,7.8869,0;-4.321,5.65,0;-3.353,4.4978,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-1.357,6.1816,0;-.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	CHEMBL112037_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112037_p7.sdf