CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108527_p0 (9124)

Formula C₂₇H₂₇Cl₂N₃O

MW 480.44

InChIKey CVHDGXBLAOQADH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

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 1

XLogP3 0

XLogP 5.75

logP 5.9005

PSA 35.58

MR 143.3

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.39529

PM7_Total_Energy_ev -5067.96226

PM7_Electronic_Energy_ev -48896.16284

PM7_Dipole_Debye 1.52371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 435.22

PM7_COSMO_Volue_cubic_ang 574.85

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.729016897856242

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

SMILES c1ccc2c(c1)-c3cccc(c3C2)C(=O)NCCCN4CCN(CC4)c5cccc(c5Cl)Cl

Canonical_SMILES O=C(c1cccc2c1Cc1c2cccc1)NCCCN1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)/f/h30H

InChI_3D 1S/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)

AuxInfo 1/1/N:2,1,3,4,25,8,5,6,7,10,9,27,26,23,24,21,22,20,14,11,12,13,15,17,16,18,19,32,33,30,29,28,31/E:(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;d4;s4;d5;s6s11;d7;d8s11;d12s13;s9;d10;d16s17;s13;s14s15;;;s21;s22;;s25;s25;s16s21s22;s23s24s26;s19s27;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:3.2309,9.8696,0;3.824,9.0564,0;-.8742,8.5355,0;-.0047,-2.9977,0;2.2279,9.7644,0;.0042,9.0378,0;-.8756,7.5229,0;3.4139,8.138,0;-.0046,-1.9976,0;.8585,-3.5027,0;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;1.7305,-3.0027,0;1.7394,-1.9976,0;.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;2.5935,-3.5078,0;2.6069,-1.5002,0;3.434,10.3266,0;4.3212,9.1088,0;-1.3065,8.7867,0;-.4384,-3.2464,0;1.9327,10.168,0;.0055,9.5378,0;-1.3093,7.2739,0;3.7079,7.7336,0;-.4372,-1.747,0;.8563,-4.0027,0;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 CHEMBL108527_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p0.sdf

Formula	C₂₇H₂₇Cl₂N₃O
MW	480.44
InChIKey	CVHDGXBLAOQADH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
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	1
XLogP3	0
XLogP	5.75
logP	5.9005
PSA	35.58
MR	143.3
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.39529
PM7_Total_Energy_ev	-5067.96226
PM7_Electronic_Energy_ev	-48896.16284
PM7_Dipole_Debye	1.52371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	435.22
PM7_COSMO_Volue_cubic_ang	574.85
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.729016897856242
OPENEYE_Name	~{N}-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-9~{H}-fluorene-1-carboxamide
SMILES	c1ccc2c(c1)-c3cccc(c3C2)C(=O)NCCCN4CCN(CC4)c5cccc(c5Cl)Cl
Canonical_SMILES	O=C(c1cccc2c1Cc1c2cccc1)NCCCN1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)/f/h30H
InChI_3D	1S/C27H27Cl2N3O/c28-24-10-4-11-25(26(24)29)32-16-14-31(15-17-32)13-5-12-30-27(33)22-9-3-8-21-20-7-2-1-6-19(20)18-23(21)22/h1-4,6-11H,5,12-18H2,(H,30,33)
AuxInfo	1/1/N:2,1,3,4,25,8,5,6,7,10,9,27,26,23,24,21,22,20,14,11,12,13,15,17,16,18,19,32,33,30,29,28,31/E:(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;d4;s4;d5;s6s11;d7;d8s11;d12s13;s9;d10;d16s17;s13;s14s15;;;s21;s22;;s25;s25;s16s21s22;s23s24s26;s19s27;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:3.2309,9.8696,0;3.824,9.0564,0;-.8742,8.5355,0;-.0047,-2.9977,0;2.2279,9.7644,0;.0042,9.0378,0;-.8756,7.5229,0;3.4139,8.138,0;-.0046,-1.9976,0;.8585,-3.5027,0;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;1.7305,-3.0027,0;1.7394,-1.9976,0;.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;2.5935,-3.5078,0;2.6069,-1.5002,0;3.434,10.3266,0;4.3212,9.1088,0;-1.3065,8.7867,0;-.4384,-3.2464,0;1.9327,10.168,0;.0055,9.5378,0;-1.3093,7.2739,0;3.7079,7.7336,0;-.4372,-1.747,0;.8563,-4.0027,0;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	CHEMBL108527_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108527_p0.sdf