CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110349_p0 (11181)

Formula C₂₇H₂₉N₃O

MW 411.55

InChIKey GGKGPBLSDOYJJD-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 38.29436

PM7_Total_Energy_ev -4561.00969

PM7_Electronic_Energy_ev -43899.16216

PM7_Dipole_Debye 3.9988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 406.1

PM7_COSMO_Volue_cubic_ang 529.11

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.4952368

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

SMILES c1ccc(cc1)N2CCN(CC2)CCCNC(=O)c3cccc-4c3Cc5c4cccc5

Canonical_SMILES O=C(c1cccc2c1Cc1c2cccc1)NCCCN1CCN(CC1)c1ccccc1

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

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

AuxInfo 1/1/N:1,4,5,3,2,6,25,10,11,12,7,8,9,27,26,23,24,21,22,20,16,18,13,14,15,17,19,30,29,28,31/E:(2,3)(9,10)(16,17)(18,19)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;s3;s4;d5;d7;s8s13;d9;d10s13;d14s15;d11s12;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;3.2309,9.8696,0;3.824,9.0564,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.8742,8.5355,0;2.2279,9.7644,0;.0042,9.0378,0;-.8756,7.5229,0;3.4139,8.138,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.8257,8.8449,0;.8755,8.5331,0;.0014,7.0126,0;2.4187,8.0317,0;.8742,7.5205,0;.8674,-1.4976,0;.0014,6.0126,0;1.8367,7.2142,0;;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;3.434,10.3266,0;4.3212,9.1088,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.3065,8.7867,0;1.9327,10.168,0;.0055,9.5378,0;-1.3093,7.2739,0;3.7079,7.7336,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.2718,6.9678,0;1.6366,6.7559,0;-.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 CHEMBL110349_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p0.sdf

Formula	C₂₇H₂₉N₃O
MW	411.55
InChIKey	GGKGPBLSDOYJJD-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	38.29436
PM7_Total_Energy_ev	-4561.00969
PM7_Electronic_Energy_ev	-43899.16216
PM7_Dipole_Debye	3.9988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	406.1
PM7_COSMO_Volue_cubic_ang	529.11
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.4952368
OPENEYE_Name	~{N}-[3-(4-phenylpiperazin-1-yl)propyl]-9~{H}-fluorene-1-carboxamide
SMILES	c1ccc(cc1)N2CCN(CC2)CCCNC(=O)c3cccc-4c3Cc5c4cccc5
Canonical_SMILES	O=C(c1cccc2c1Cc1c2cccc1)NCCCN1CCN(CC1)c1ccccc1
InChI	1/C27H29N3O/c31-27(25-13-6-12-24-23-11-5-4-8-21(23)20-26(24)25)28-14-7-15-29-16-18-30(19-17-29)22-9-2-1-3-10-22/h1-6,8-13H,7,14-20H2,(H,28,31)/f/h28H
InChI_3D	1S/C27H29N3O/c31-27(25-13-6-12-24-23-11-5-4-8-21(23)20-26(24)25)28-14-7-15-29-16-18-30(19-17-29)22-9-2-1-3-10-22/h1-6,8-13H,7,14-20H2,(H,28,31)
AuxInfo	1/1/N:1,4,5,3,2,6,25,10,11,12,7,8,9,27,26,23,24,21,22,20,16,18,13,14,15,17,19,30,29,28,31/E:(2,3)(9,10)(16,17)(18,19)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;s3;s4;d5;d7;s8s13;d9;d10s13;d14s15;d11s12;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;3.2309,9.8696,0;3.824,9.0564,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.8742,8.5355,0;2.2279,9.7644,0;.0042,9.0378,0;-.8756,7.5229,0;3.4139,8.138,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.8257,8.8449,0;.8755,8.5331,0;.0014,7.0126,0;2.4187,8.0317,0;.8742,7.5205,0;.8674,-1.4976,0;.0014,6.0126,0;1.8367,7.2142,0;;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;3.434,10.3266,0;4.3212,9.1088,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.3065,8.7867,0;1.9327,10.168,0;.0055,9.5378,0;-1.3093,7.2739,0;3.7079,7.7336,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.2718,6.9678,0;1.6366,6.7559,0;-.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	CHEMBL110349_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p0.sdf