CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195988_p0 (2538741)

Formula C₂₉H₂₇N₃O₂

MW 449.55

InChIKey STHWJUOYQHDEQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.37

logP 5.0402

PSA 45.67

MR 142.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.9007

PM7_Total_Energy_ev -5073.86967

PM7_Electronic_Energy_ev -45445.38568

PM7_Dipole_Debye 2.88815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.06

PM7_LUMO_Energy_ev -1.791

PM7_COSMO_Area_square_ang 467.07

PM7_COSMO_Volue_cubic_ang 539.47

PM7_Electron_Affinity_ev 1.791

PM7_Ionization_Energy_ev 8.06

PM7_Energy_Gap_ev 6.269

PM7_Global_Hardness_ev 3.1345

PM7_Global_Softness_ev 0.319030148349019

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.783625

PM7_Electrophilicity_ev 3.8699234726431646

OPENEYE_Name 11-[3-(4-phenylpiperazin-1-yl)propoxy]-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)CCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6

Canonical_SMILES O=C1c2ccccc2c2c3c1cc(OCCCN1CCN(CC1)c1ccccc1)cc3ccn2

InChI 1/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2

InChI_3D 1S/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2

AuxInfo 1/0/N:1,4,5,2,3,27,8,9,6,7,10,13,28,25,26,23,24,29,11,12,14,19,20,16,17,18,15,21,22,30,32,31,33,34/E:(2,3)(7,8)(14,15)(16,17)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s13d21;s19s23s24;s25s26s28;d22;s20s29;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;/rC:13.9038,4.0944,0;.0014,1.0126,0;;13.914,3.0944,0;13.0355,4.5906,0;.8727,1.5179,0;.8749,-.5054,0;13.0471,2.5854,0;12.1687,4.0816,0;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;12.1701,3.0765,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;11.3178,1.5702,0;10.4395,3.0662,0;10.4511,1.0613,0;9.5727,2.5573,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;11.3078,2.5702,0;9.5743,1.5524,0;2.6275,-1.4979,0;6.1249,-.4729,0;14.335,4.3475,0;-.4317,1.2625,0;-.4332,-.2496,0;14.3492,2.8482,0;13.0326,5.0906,0;.8712,2.0179,0;.876,-1.0054,0;13.0523,2.0855,0;11.7346,4.3297,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;11.8094,1.6616,0;11.4927,1.1018,0;10.1156,3.4472,0;10.7588,3.451,0;10.776,.6813,0;10.134,.6747,0;9.0806,2.4688,0;9.3992,3.0263,0;8.1027,.1086,0;7.5964,.9709,0;8.4588,1.4772,0;8.9651,.6149,0;7.2404,-.3977,0;6.734,.4646,0;

Duplicates CHEMBL5195988_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p0.sdf

Formula	C₂₉H₂₇N₃O₂
MW	449.55
InChIKey	STHWJUOYQHDEQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.37
logP	5.0402
PSA	45.67
MR	142.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.9007
PM7_Total_Energy_ev	-5073.86967
PM7_Electronic_Energy_ev	-45445.38568
PM7_Dipole_Debye	2.88815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.06
PM7_LUMO_Energy_ev	-1.791
PM7_COSMO_Area_square_ang	467.07
PM7_COSMO_Volue_cubic_ang	539.47
PM7_Electron_Affinity_ev	1.791
PM7_Ionization_Energy_ev	8.06
PM7_Energy_Gap_ev	6.269
PM7_Global_Hardness_ev	3.1345
PM7_Global_Softness_ev	0.319030148349019
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.783625
PM7_Electrophilicity_ev	3.8699234726431646
OPENEYE_Name	11-[3-(4-phenylpiperazin-1-yl)propoxy]-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)CCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6
Canonical_SMILES	O=C1c2ccccc2c2c3c1cc(OCCCN1CCN(CC1)c1ccccc1)cc3ccn2
InChI	1/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2
InChI_3D	1S/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2
AuxInfo	1/0/N:1,4,5,2,3,27,8,9,6,7,10,13,28,25,26,23,24,29,11,12,14,19,20,16,17,18,15,21,22,30,32,31,33,34/E:(2,3)(7,8)(14,15)(16,17)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s13d21;s19s23s24;s25s26s28;d22;s20s29;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;/rC:13.9038,4.0944,0;.0014,1.0126,0;;13.914,3.0944,0;13.0355,4.5906,0;.8727,1.5179,0;.8749,-.5054,0;13.0471,2.5854,0;12.1687,4.0816,0;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;12.1701,3.0765,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;11.3178,1.5702,0;10.4395,3.0662,0;10.4511,1.0613,0;9.5727,2.5573,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;11.3078,2.5702,0;9.5743,1.5524,0;2.6275,-1.4979,0;6.1249,-.4729,0;14.335,4.3475,0;-.4317,1.2625,0;-.4332,-.2496,0;14.3492,2.8482,0;13.0326,5.0906,0;.8712,2.0179,0;.876,-1.0054,0;13.0523,2.0855,0;11.7346,4.3297,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;11.8094,1.6616,0;11.4927,1.1018,0;10.1156,3.4472,0;10.7588,3.451,0;10.776,.6813,0;10.134,.6747,0;9.0806,2.4688,0;9.3992,3.0263,0;8.1027,.1086,0;7.5964,.9709,0;8.4588,1.4772,0;8.9651,.6149,0;7.2404,-.3977,0;6.734,.4646,0;
Duplicates	CHEMBL5195988_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p0.sdf