CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110365_p0 (11201)

Formula C₂₉H₃₃N₃O₂

MW 455.6

InChIKey ZZFIFEVVRSMBSF-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.9924

PSA 44.81

MR 144.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.63494

PM7_Total_Energy_ev -5155.6241

PM7_Electronic_Energy_ev -47236.85659

PM7_Dipole_Debye 1.85878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.043

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 495.52

PM7_COSMO_Volue_cubic_ang 576.39

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.043

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 2.7317398058252427

OPENEYE_Name ~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9~{H}-fluorene-2-carboxamide

SMILES c1ccc2c(c1)-c3ccc(cc3C2)C(=O)NCCCCN4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc2c(c1)Cc1c2cccc1

InChI 1/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)

AuxInfo 1/1/N:25,2,1,3,4,27,26,8,5,9,10,7,6,29,28,23,24,21,22,20,11,15,14,16,12,13,17,18,19,32,31,30,33,34/E:(16,17)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;s4;;d5;s6s12;s7d11;d8s12;s11d13;d9;d10s17;s14;s15s16;;;s21;s22;;;s26;s26;s27;s17s21s22;s23s24s28;s19s29;d19;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:.011,12.7424,0;1.0115,12.8518,0;1.7395,-2.9977,0;.8763,-3.5027,0;-.3973,11.8201,0;-.8743,9.5299,0;-.876,8.518,0;1.6037,12.0389,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8806,8.5191,0;.1999,11.0135,0;-.0027,10.0342,0;.0014,8.0126,0;1.2005,11.1229,0;.8748,9.5289,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,7.0126,0;1.6196,10.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.5126,0;-.8647,6.5126,0;-.8721,-1.5002,0;-.2842,13.146,0;1.2136,13.3091,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.8942,11.7651,0;-1.3072,9.78,0;-1.3091,8.2682,0;2.1008,12.0925,0;2.172,-1.747,0;-.4272,-3.2553,0;1.3142,8.2701,0;2.0499,10.4658,0;1.9174,9.8094,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3004,6.7626,0;

Duplicates CHEMBL110365_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p0.sdf

Formula	C₂₉H₃₃N₃O₂
MW	455.6
InChIKey	ZZFIFEVVRSMBSF-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.9924
PSA	44.81
MR	144.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.63494
PM7_Total_Energy_ev	-5155.6241
PM7_Electronic_Energy_ev	-47236.85659
PM7_Dipole_Debye	1.85878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.043
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	495.52
PM7_COSMO_Volue_cubic_ang	576.39
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.043
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	2.7317398058252427
OPENEYE_Name	~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9~{H}-fluorene-2-carboxamide
SMILES	c1ccc2c(c1)-c3ccc(cc3C2)C(=O)NCCCCN4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc2c(c1)Cc1c2cccc1
InChI	1/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)
AuxInfo	1/1/N:25,2,1,3,4,27,26,8,5,9,10,7,6,29,28,23,24,21,22,20,11,15,14,16,12,13,17,18,19,32,31,30,33,34/E:(16,17)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;s4;;d5;s6s12;s7d11;d8s12;s11d13;d9;d10s17;s14;s15s16;;;s21;s22;;;s26;s26;s27;s17s21s22;s23s24s28;s19s29;d19;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:.011,12.7424,0;1.0115,12.8518,0;1.7395,-2.9977,0;.8763,-3.5027,0;-.3973,11.8201,0;-.8743,9.5299,0;-.876,8.518,0;1.6037,12.0389,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8806,8.5191,0;.1999,11.0135,0;-.0027,10.0342,0;.0014,8.0126,0;1.2005,11.1229,0;.8748,9.5289,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,7.0126,0;1.6196,10.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.5126,0;-.8647,6.5126,0;-.8721,-1.5002,0;-.2842,13.146,0;1.2136,13.3091,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.8942,11.7651,0;-1.3072,9.78,0;-1.3091,8.2682,0;2.1008,12.0925,0;2.172,-1.747,0;-.4272,-3.2553,0;1.3142,8.2701,0;2.0499,10.4658,0;1.9174,9.8094,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3004,6.7626,0;
Duplicates	CHEMBL110365_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p0.sdf