CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195477_p0 (2538198)

Formula C₃₂H₃₃N₃O₄

MW 523.63

InChIKey RTWJEOYHHLUXFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 4.8763

PSA 83.72

MR 157.623

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.47625

PM7_Total_Energy_ev -6114.13617

PM7_Electronic_Energy_ev -57857.58164

PM7_Dipole_Debye 7.46256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 531.66

PM7_COSMO_Volue_cubic_ang 628.7

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.6120774193548386

OPENEYE_Name 1,6,6-trimethyl-2-[[4-[(~{E})-3-(3-pyridyl)prop-2-enoyl]piperazin-1-yl]methyl]-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-10,11-dione

SMILES c1cc(cnc1)C=CC(=O)N2CCN(CC2)Cc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C

Canonical_SMILES O=C(N1CCN(CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1

InChI 1/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3

InChI_3D 1S/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3/b11-8+

AuxInfo 1/0/N:29,30,31,22,1,3,21,18,2,4,19,23,5,26,27,24,25,6,32,13,10,12,7,11,15,20,9,8,17,16,14,28,33,35,34,38,37,36,39/E:(2,3)(14,15)(16,17)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;;;s24;s25;s11s23;s13;s28;s28;s15;d5s6;s20s24s25;s26s27s32;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:-.8675,.4975,0;1.7033,-10.0349,0;;1.6997,-11.0399,0;-.8675,1.5027,0;.8675,1.5027,0;2.5755,-9.536,0;3.4478,-10.0454,0;3.4555,-8.0287,0;.8675,.4975,0;2.5625,-11.5454,0;3.4365,-11.0482,0;3.467,-7.0208,0;2.5789,-8.5304,0;2.5894,-6.5152,0;4.3249,-9.5501,0;4.3278,-8.538,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;4.3078,-11.5503,0;4.2968,-12.5558,0;3.4233,-13.0542,0;3.4619,-3.0039,0;1.7271,-3.0013,0;3.4604,-4.009,0;1.7256,-4.0064,0;2.5609,-12.547,0;4.3357,-6.5254,0;1.5768,-12.3697,0;1.9528,-14.1879,0;2.5908,-5.5152,0;0,2.0104,0;2.5952,-2.505,0;2.5923,-4.5152,0;5.1878,-10.0555,0;5.1958,-8.0414,0;3.4634,-1.0063,0;1.7127,-7.0169,0;-1.3001,.2469,0;1.2713,-9.7833,0;0,-.5,0;1.2654,-11.2878,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.7996,-11.6406,0;4.4803,-11.081,0;4.4644,-13.0269,0;4.7899,-12.4734,0;3.0992,-13.4349,0;3.7424,-13.4391,0;3.6327,-2.534,0;3.9542,-3.091,0;1.2345,-3.087,0;1.5576,-2.5309,0;3.9528,-3.9219,0;3.6326,-4.4784,0;1.5521,-4.4754,0;1.2335,-3.918,0;4.5834,-6.9597,0;4.0879,-6.0911,0;4.77,-6.2777,0;1.6654,-11.8776,0;1.4881,-12.8618,0;1.0847,-12.2811,0;1.4839,-14.0141,0;2.4216,-14.3617,0;1.779,-14.6567,0;2.0908,-5.5145,0;3.0908,-5.5159,0;

Duplicates CHEMBL5195477_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p0.sdf

Formula	C₃₂H₃₃N₃O₄
MW	523.63
InChIKey	RTWJEOYHHLUXFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	4.8763
PSA	83.72
MR	157.623
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.47625
PM7_Total_Energy_ev	-6114.13617
PM7_Electronic_Energy_ev	-57857.58164
PM7_Dipole_Debye	7.46256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	531.66
PM7_COSMO_Volue_cubic_ang	628.7
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.6120774193548386
OPENEYE_Name	1,6,6-trimethyl-2-[[4-[(~{E})-3-(3-pyridyl)prop-2-enoyl]piperazin-1-yl]methyl]-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-10,11-dione
SMILES	c1cc(cnc1)C=CC(=O)N2CCN(CC2)Cc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C
Canonical_SMILES	O=C(N1CCN(CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1
InChI	1/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3
InChI_3D	1S/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3/b11-8+
AuxInfo	1/0/N:29,30,31,22,1,3,21,18,2,4,19,23,5,26,27,24,25,6,32,13,10,12,7,11,15,20,9,8,17,16,14,28,33,35,34,38,37,36,39/E:(2,3)(14,15)(16,17)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;;;s24;s25;s11s23;s13;s28;s28;s15;d5s6;s20s24s25;s26s27s32;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:-.8675,.4975,0;1.7033,-10.0349,0;;1.6997,-11.0399,0;-.8675,1.5027,0;.8675,1.5027,0;2.5755,-9.536,0;3.4478,-10.0454,0;3.4555,-8.0287,0;.8675,.4975,0;2.5625,-11.5454,0;3.4365,-11.0482,0;3.467,-7.0208,0;2.5789,-8.5304,0;2.5894,-6.5152,0;4.3249,-9.5501,0;4.3278,-8.538,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;4.3078,-11.5503,0;4.2968,-12.5558,0;3.4233,-13.0542,0;3.4619,-3.0039,0;1.7271,-3.0013,0;3.4604,-4.009,0;1.7256,-4.0064,0;2.5609,-12.547,0;4.3357,-6.5254,0;1.5768,-12.3697,0;1.9528,-14.1879,0;2.5908,-5.5152,0;0,2.0104,0;2.5952,-2.505,0;2.5923,-4.5152,0;5.1878,-10.0555,0;5.1958,-8.0414,0;3.4634,-1.0063,0;1.7127,-7.0169,0;-1.3001,.2469,0;1.2713,-9.7833,0;0,-.5,0;1.2654,-11.2878,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.7996,-11.6406,0;4.4803,-11.081,0;4.4644,-13.0269,0;4.7899,-12.4734,0;3.0992,-13.4349,0;3.7424,-13.4391,0;3.6327,-2.534,0;3.9542,-3.091,0;1.2345,-3.087,0;1.5576,-2.5309,0;3.9528,-3.9219,0;3.6326,-4.4784,0;1.5521,-4.4754,0;1.2335,-3.918,0;4.5834,-6.9597,0;4.0879,-6.0911,0;4.77,-6.2777,0;1.6654,-11.8776,0;1.4881,-12.8618,0;1.0847,-12.2811,0;1.4839,-14.0141,0;2.4216,-14.3617,0;1.779,-14.6567,0;2.0908,-5.5145,0;3.0908,-5.5159,0;
Duplicates	CHEMBL5195477_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p0.sdf