CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108637_p0 (9256)

Formula C₂₇H₂₉N₃O

MW 411.55

InChIKey MPLFOTCUGHQPTL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 4

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 4.52

logP 4.5937

PSA 35.58

MR 133.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.39967

PM7_Total_Energy_ev -4560.9919

PM7_Electronic_Energy_ev -44345.72606

PM7_Dipole_Debye 5.09344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 395.77

PM7_COSMO_Volue_cubic_ang 526.65

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 2.588862836576913

OPENEYE_Name ~{N}-[3-(4-phenylpiperazin-1-yl)propyl]-9~{H}-fluorene-2-carboxamide

SMILES c1ccc(cc1)N2CCN(CC2)CCCNC(=O)c3ccc-4c(c3)Cc5c4cccc5

Canonical_SMILES O=C(c1ccc2c(c1)Cc1c2cccc1)NCCCN1CCN(CC1)c1ccccc1

InChI 1/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)/f/h28H

InChI_3D 1S/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)

AuxInfo 1/1/N:1,4,5,3,2,25,9,10,11,6,8,7,27,26,23,24,21,22,20,12,16,15,17,18,13,14,19,30,29,28,31/E:(2,3)(8,9)(15,16)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;d7;s3;s4;d5;;d6;s7s13;s8d12;d9s13;s12d14;d10s11;s15;s16s17;;;s21;s22;;s25;s25;s18s21s22;s23s24s26;s19s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:.8674,-3.508,0;.011,11.7424,0;1.0115,11.8518,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.3973,10.8201,0;-.8743,8.5299,0;-.876,7.518,0;1.6037,11.0389,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8806,7.5191,0;.1999,10.0135,0;-.0027,9.0342,0;.0014,7.0126,0;1.2005,10.1229,0;.8748,8.5289,0;.8674,-1.4976,0;.0014,6.0126,0;1.6196,9.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;.8674,-4.008,0;-.2842,12.146,0;1.2136,12.3091,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.8942,10.7651,0;-1.3072,8.78,0;-1.3091,7.2682,0;2.1008,11.0925,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.3142,7.2701,0;2.0499,9.4658,0;1.9174,8.8094,0;-.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;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,5.7626,0;

Duplicates CHEMBL108637_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p0.sdf

Formula	C₂₇H₂₉N₃O
MW	411.55
InChIKey	MPLFOTCUGHQPTL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	4
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	4.52
logP	4.5937
PSA	35.58
MR	133.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.39967
PM7_Total_Energy_ev	-4560.9919
PM7_Electronic_Energy_ev	-44345.72606
PM7_Dipole_Debye	5.09344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	395.77
PM7_COSMO_Volue_cubic_ang	526.65
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	2.588862836576913
OPENEYE_Name	~{N}-[3-(4-phenylpiperazin-1-yl)propyl]-9~{H}-fluorene-2-carboxamide
SMILES	c1ccc(cc1)N2CCN(CC2)CCCNC(=O)c3ccc-4c(c3)Cc5c4cccc5
Canonical_SMILES	O=C(c1ccc2c(c1)Cc1c2cccc1)NCCCN1CCN(CC1)c1ccccc1
InChI	1/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)/f/h28H
InChI_3D	1S/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)
AuxInfo	1/1/N:1,4,5,3,2,25,9,10,11,6,8,7,27,26,23,24,21,22,20,12,16,15,17,18,13,14,19,30,29,28,31/E:(2,3)(8,9)(15,16)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;d7;s3;s4;d5;;d6;s7s13;s8d12;d9s13;s12d14;d10s11;s15;s16s17;;;s21;s22;;s25;s25;s18s21s22;s23s24s26;s19s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:.8674,-3.508,0;.011,11.7424,0;1.0115,11.8518,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.3973,10.8201,0;-.8743,8.5299,0;-.876,7.518,0;1.6037,11.0389,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8806,7.5191,0;.1999,10.0135,0;-.0027,9.0342,0;.0014,7.0126,0;1.2005,10.1229,0;.8748,8.5289,0;.8674,-1.4976,0;.0014,6.0126,0;1.6196,9.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;.8674,-4.008,0;-.2842,12.146,0;1.2136,12.3091,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.8942,10.7651,0;-1.3072,8.78,0;-1.3091,7.2682,0;2.1008,11.0925,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.3142,7.2701,0;2.0499,9.4658,0;1.9174,8.8094,0;-.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;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,5.7626,0;
Duplicates	CHEMBL108637_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p0.sdf