CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196277_p0 (2539041)

Formula C₃₁H₃₁N₃O₂

MW 477.6

InChIKey FCELJLPFHIXIAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.8204

PSA 45.67

MR 152.113

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.30231

PM7_Total_Energy_ev -5373.75567

PM7_Electronic_Energy_ev -53835.04798

PM7_Dipole_Debye 5.07453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.821

PM7_LUMO_Energy_ev -1.861

PM7_COSMO_Area_square_ang 470.01

PM7_COSMO_Volue_cubic_ang 594.41

PM7_Electron_Affinity_ev 1.861

PM7_Ionization_Energy_ev 7.821

PM7_Energy_Gap_ev 5.96

PM7_Global_Hardness_ev 2.98

PM7_Global_Softness_ev 0.33557046979865773

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.745

PM7_Electrophilicity_ev 3.9320941275167787

OPENEYE_Name 11-[5-(4-phenylpiperazin-1-yl)pentoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc(cc1)N2CCN(CC2)CCCCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6

Canonical_SMILES O=C1c2ccccc2c2c3c1cc(OCCCCCN1CCN(CC1)c1ccccc1)cc3ccn2

InChI 1/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2

InChI_3D 1S/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2

AuxInfo 1/0/N:1,27,4,5,2,3,28,29,8,9,6,7,10,13,30,25,26,23,24,31,11,12,14,19,20,16,17,18,15,21,22,32,34,33,35,36/E:(3,4)(9,10)(16,17)(18,19)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s28;s29;s13d21;s19s23s24;s25s26s30;d22;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:15.6285,5.107,0;.0014,1.0126,0;;15.6387,4.107,0;14.7602,5.6032,0;.8727,1.5179,0;.8749,-.5054,0;14.7718,3.5981,0;13.8934,5.0942,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;13.8948,4.0891,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;13.0425,2.5828,0;12.1642,4.0789,0;12.1758,2.074,0;11.2974,3.57,0;8.7119,1.0461,0;9.5743,1.5524,0;7.8496,.5398,0;10.4366,2.0587,0;6.9872,.0335,0;2.604,2.5267,0;13.0325,3.5828,0;11.299,2.565,0;2.6275,-1.4979,0;6.1249,-.4729,0;16.0597,5.3601,0;-.4317,1.2625,0;-.4332,-.2496,0;16.0739,3.8608,0;14.7573,6.1032,0;.8712,2.0179,0;.876,-1.0054,0;14.777,3.0981,0;13.4593,5.3424,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.5341,2.6742,0;13.2174,2.1144,0;11.8403,4.4598,0;12.4835,4.4636,0;12.5007,1.6939,0;11.8587,1.6874,0;10.8053,3.4814,0;11.1239,4.0389,0;8.9651,.6149,0;8.4588,1.4772,0;9.3211,1.9836,0;9.8274,1.1212,0;8.1027,.1086,0;7.5964,.9709,0;10.1835,2.4899,0;10.6898,1.6275,0;7.2404,-.3977,0;6.734,.4646,0;

Duplicates CHEMBL5196277_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p0.sdf

Formula	C₃₁H₃₁N₃O₂
MW	477.6
InChIKey	FCELJLPFHIXIAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.8204
PSA	45.67
MR	152.113
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.30231
PM7_Total_Energy_ev	-5373.75567
PM7_Electronic_Energy_ev	-53835.04798
PM7_Dipole_Debye	5.07453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.821
PM7_LUMO_Energy_ev	-1.861
PM7_COSMO_Area_square_ang	470.01
PM7_COSMO_Volue_cubic_ang	594.41
PM7_Electron_Affinity_ev	1.861
PM7_Ionization_Energy_ev	7.821
PM7_Energy_Gap_ev	5.96
PM7_Global_Hardness_ev	2.98
PM7_Global_Softness_ev	0.33557046979865773
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.745
PM7_Electrophilicity_ev	3.9320941275167787
OPENEYE_Name	11-[5-(4-phenylpiperazin-1-yl)pentoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc(cc1)N2CCN(CC2)CCCCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6
Canonical_SMILES	O=C1c2ccccc2c2c3c1cc(OCCCCCN1CCN(CC1)c1ccccc1)cc3ccn2
InChI	1/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2
InChI_3D	1S/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2
AuxInfo	1/0/N:1,27,4,5,2,3,28,29,8,9,6,7,10,13,30,25,26,23,24,31,11,12,14,19,20,16,17,18,15,21,22,32,34,33,35,36/E:(3,4)(9,10)(16,17)(18,19)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s28;s29;s13d21;s19s23s24;s25s26s30;d22;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:15.6285,5.107,0;.0014,1.0126,0;;15.6387,4.107,0;14.7602,5.6032,0;.8727,1.5179,0;.8749,-.5054,0;14.7718,3.5981,0;13.8934,5.0942,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;13.8948,4.0891,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;13.0425,2.5828,0;12.1642,4.0789,0;12.1758,2.074,0;11.2974,3.57,0;8.7119,1.0461,0;9.5743,1.5524,0;7.8496,.5398,0;10.4366,2.0587,0;6.9872,.0335,0;2.604,2.5267,0;13.0325,3.5828,0;11.299,2.565,0;2.6275,-1.4979,0;6.1249,-.4729,0;16.0597,5.3601,0;-.4317,1.2625,0;-.4332,-.2496,0;16.0739,3.8608,0;14.7573,6.1032,0;.8712,2.0179,0;.876,-1.0054,0;14.777,3.0981,0;13.4593,5.3424,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.5341,2.6742,0;13.2174,2.1144,0;11.8403,4.4598,0;12.4835,4.4636,0;12.5007,1.6939,0;11.8587,1.6874,0;10.8053,3.4814,0;11.1239,4.0389,0;8.9651,.6149,0;8.4588,1.4772,0;9.3211,1.9836,0;9.8274,1.1212,0;8.1027,.1086,0;7.5964,.9709,0;10.1835,2.4899,0;10.6898,1.6275,0;7.2404,-.3977,0;6.734,.4646,0;
Duplicates	CHEMBL5196277_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p0.sdf