CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195102_p0 (2537775)

Formula C₃₆H₃₅N₃O₄

MW 573.69

InChIKey OLOSQDBIWSANFJ-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 7.0441

PSA 101.3

MR 166.75

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.05168

PM7_Total_Energy_ev -6632.46881

PM7_Electronic_Energy_ev -63122.07484

PM7_Dipole_Debye 5.53743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 605.14

PM7_COSMO_Volue_cubic_ang 698.23

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 3.604726308392451

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[[4-[[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methylamino]methyl]phenyl]methyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)NCc2ccc(cc2)CNCc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C

Canonical_SMILES O=C(/C=C/c1cccnc1)NCc1ccc(cc1)CNCc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

InChI 1/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/f/h39H

InChI_3D 1S/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/b15-12+

AuxInfo 1/1/N:31,32,33,28,1,3,27,7,8,5,6,24,2,4,25,29,9,10,35,34,36,19,14,18,17,16,11,15,21,26,13,12,23,22,20,30,37,39,38,42,41,40,43/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s4;s12d15;s5d6;s7d8;s13;s11d13;d19;s12;s13s22;s14;w24;s25;s16;s27;s28;s15s29;s19;s30;s30;s17;s18;s21;d9s10;s26s34;s35s36;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;/rC:-.8675,.4975,0;12.142,-2.0006,0;;13.0119,-1.4975,0;5.1911,-3.0062,0;4.3214,-4.5075,0;6.0609,-3.5101,0;5.1912,-5.0114,0;-.8675,1.5027,0;.8675,1.5027,0;12.1431,-3.0054,0;13.0189,-3.5087,0;11.2733,-4.5186,0;.8675,.4975,0;13.8796,-1.9945,0;13.8832,-3.0001,0;4.3258,-3.5075,0;6.0654,-4.5152,0;10.4047,-5.03,0;11.2724,-3.5086,0;9.5295,-4.5203,0;13.0256,-4.516,0;12.1491,-5.022,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;14.7522,-3.5061,0;15.619,-2.9963,0;15.6167,-1.9907,0;14.7477,-1.4949,0;10.4071,-6.03,0;14.1043,-.7293,0;15.8686,-.151,0;3.4605,-3.0063,0;6.9307,-5.0165,0;8.6627,-5.019,0;0,2.0104,0;2.5952,-2.505,0;7.796,-5.5178,0;13.8933,-5.0131,0;12.1501,-6.022,0;3.4634,-1.0063,0;9.5286,-3.5102,0;-1.3001,.2469,0;11.7087,-1.751,0;0,-.5,0;13.0109,-.9975,0;5.1911,-2.5062,0;3.8877,-4.7563,0;6.4936,-3.2595,0;5.189,-5.5114,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;15.0752,-3.8877,0;14.4309,-3.8892,0;16.111,-2.9074,0;15.7928,-3.465,0;15.7858,-1.5201,0;16.1094,-2.0759,0;10.9071,-6.0289,0;9.9071,-6.0312,0;10.4083,-6.53,0;13.7216,-1.051,0;14.4871,-.4076,0;13.7826,-.3466,0;15.4847,.1693,0;16.2526,-.4712,0;16.1889,.233,0;3.2099,-3.4389,0;3.7111,-2.5736,0;6.6801,-5.4491,0;7.1813,-4.5838,0;8.9121,-5.4524,0;8.4134,-4.5856,0;2.1618,-2.7544,0;7.7953,-6.0178,0;

Duplicates CHEMBL5195102_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p0.sdf

Formula	C₃₆H₃₅N₃O₄
MW	573.69
InChIKey	OLOSQDBIWSANFJ-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	7.0441
PSA	101.3
MR	166.75
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.05168
PM7_Total_Energy_ev	-6632.46881
PM7_Electronic_Energy_ev	-63122.07484
PM7_Dipole_Debye	5.53743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	605.14
PM7_COSMO_Volue_cubic_ang	698.23
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	3.604726308392451
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[[4-[[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methylamino]methyl]phenyl]methyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)NCc2ccc(cc2)CNCc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCc1ccc(cc1)CNCc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChI	1/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/f/h39H
InChI_3D	1S/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/b15-12+
AuxInfo	1/1/N:31,32,33,28,1,3,27,7,8,5,6,24,2,4,25,29,9,10,35,34,36,19,14,18,17,16,11,15,21,26,13,12,23,22,20,30,37,39,38,42,41,40,43/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s4;s12d15;s5d6;s7d8;s13;s11d13;d19;s12;s13s22;s14;w24;s25;s16;s27;s28;s15s29;s19;s30;s30;s17;s18;s21;d9s10;s26s34;s35s36;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;/rC:-.8675,.4975,0;12.142,-2.0006,0;;13.0119,-1.4975,0;5.1911,-3.0062,0;4.3214,-4.5075,0;6.0609,-3.5101,0;5.1912,-5.0114,0;-.8675,1.5027,0;.8675,1.5027,0;12.1431,-3.0054,0;13.0189,-3.5087,0;11.2733,-4.5186,0;.8675,.4975,0;13.8796,-1.9945,0;13.8832,-3.0001,0;4.3258,-3.5075,0;6.0654,-4.5152,0;10.4047,-5.03,0;11.2724,-3.5086,0;9.5295,-4.5203,0;13.0256,-4.516,0;12.1491,-5.022,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;14.7522,-3.5061,0;15.619,-2.9963,0;15.6167,-1.9907,0;14.7477,-1.4949,0;10.4071,-6.03,0;14.1043,-.7293,0;15.8686,-.151,0;3.4605,-3.0063,0;6.9307,-5.0165,0;8.6627,-5.019,0;0,2.0104,0;2.5952,-2.505,0;7.796,-5.5178,0;13.8933,-5.0131,0;12.1501,-6.022,0;3.4634,-1.0063,0;9.5286,-3.5102,0;-1.3001,.2469,0;11.7087,-1.751,0;0,-.5,0;13.0109,-.9975,0;5.1911,-2.5062,0;3.8877,-4.7563,0;6.4936,-3.2595,0;5.189,-5.5114,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;15.0752,-3.8877,0;14.4309,-3.8892,0;16.111,-2.9074,0;15.7928,-3.465,0;15.7858,-1.5201,0;16.1094,-2.0759,0;10.9071,-6.0289,0;9.9071,-6.0312,0;10.4083,-6.53,0;13.7216,-1.051,0;14.4871,-.4076,0;13.7826,-.3466,0;15.4847,.1693,0;16.2526,-.4712,0;16.1889,.233,0;3.2099,-3.4389,0;3.7111,-2.5736,0;6.6801,-5.4491,0;7.1813,-4.5838,0;8.9121,-5.4524,0;8.4134,-4.5856,0;2.1618,-2.7544,0;7.7953,-6.0178,0;
Duplicates	CHEMBL5195102_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p0.sdf