CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195462 (2538184)

Formula C₃₃H₃₄N₄O

MW 502.66

InChIKey MCBXRYDMKZFYMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 6.498

PSA 57.26

MR 158.607

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.04554

PM7_Total_Energy_ev -5552.04347

PM7_Electronic_Energy_ev -60825.74818

PM7_Dipole_Debye 9.11057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.81

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 488.62

PM7_COSMO_Volue_cubic_ang 628.94

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 7.81

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -3.9435

PM7_Electronigativity_ev 3.9435

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.0110167140825035

OPENEYE_Name 2,7-bis(ethylamino)-3,6-dimethyl-2'-(2-pyridylmethyl)spiro[9~{H}-anthracene-10,3'-isoindoline]-1'-one

SMILES c1ccc2c(c1)C(=O)N(C23c4cc(c(cc4Cc5c3cc(c(c5)NCC)C)NCC)C)Cc6ccccn6

Canonical_SMILES CCNc1cc2Cc3cc(NCC)c(cc3C3(c2cc1C)N(Cc1ccccn1)C(=O)c1c3cccc1)C

InChI 1/C33H34N4O/c1-5-34-30-18-23-17-24-19-31(35-6-2)22(4)16-29(24)33(28(23)15-21(30)3)27-13-8-7-12-26(27)32(38)37(33)20-25-11-9-10-14-36-25/h7-16,18-19,34-35H,5-6,17,20H2,1-4H3

InChI_3D 1S/C33H34N4O/c1-5-34-30-18-23-17-24-19-31(35-6-2)22(4)16-29(24)33(28(23)15-21(30)3)27-13-8-7-12-26(27)32(38)37(33)20-25-11-9-10-14-36-25/h7-16,18-19,34-35H,5-6,17,20H2,1-4H3

AuxInfo 1/0/N:29,30,27,28,32,33,1,2,3,4,7,5,6,12,8,9,25,10,11,31,19,20,17,18,23,13,14,15,16,21,22,24,26,36,37,34,35,38/E:(1,2)(3,4)(5,6)(15,16)(18,19)(21,22)(23,24)(28,29)(30,31)(34,35)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;;;s4;d5;d6s13;d8;d9;d10s15;d11s16;s8;s9;s10d19;s11d20;d7;s13;s17s18;s14s15s16;s19;s20;;;s23;s29;s30;d12s23;s24s26s31;s21s32;s22s33;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:4.4495,-2.2311,0;5.317,-1.7337,0;;-.8675,.4975,0;3.5849,-1.7286,0;5.3199,-.7337,0;.8675,.4975,0;5.5341,-.4151,0;2.9666,1.9104,0;6.8767,1.0672,0;4.3093,3.3927,0;-.8675,1.5027,0;3.5879,-.7286,0;4.4554,-.2311,0;5.2279,.5368,0;3.9441,1.6996,0;5.8992,1.278,0;4.6155,2.4408,0;6.5116,-.6259,0;2.6604,2.8624,0;7.1829,.1153,0;3.3317,3.6035,0;.8675,1.5027,0;2.8467,-.0572,0;5.593,2.23,0;4.2504,.7476,0;7.0475,-2.2919,0;.9497,3.2313,0;9.506,-2.1576,0;4.3682,6.0378,0;2.3856,2.3732,0;9.1998,-1.2056,0;3.6968,5.2967,0;0,2.0104,0;3.2561,.8551,0;8.8936,-.2536,0;3.0255,4.5555,0;1.868,-.2623,0;4.448,-2.7311,0;5.7492,-1.9849,0;0,-.5,0;-1.3001,.2469,0;3.1512,-1.9773,0;5.7537,-.4849,0;1.3001,.2469,0;5.1984,-.7857,0;2.631,1.5398,0;7.2124,1.4378,0;4.6449,3.7633,0;-1.3012,1.7514,0;5.6119,2.7296,0;6.0883,2.2981,0;7.5235,-2.1387,0;6.5715,-2.445,0;7.2006,-2.7678,0;.8443,2.7425,0;.461,3.3367,0;1.0551,3.72,0;9.0301,-2.3107,0;9.982,-2.0045,0;9.6591,-2.6335,0;4.7387,5.7022,0;3.9976,6.3735,0;4.7038,6.4084,0;2.1369,2.807,0;2.8194,2.6219,0;8.7238,-1.3587,0;9.6758,-1.0525,0;3.3262,5.6323,0;4.0674,4.961,0;9.2293,.1169,0;2.5367,4.6609,0;

Duplicates CHEMBL5195462

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195462.sdf

Formula	C₃₃H₃₄N₄O
MW	502.66
InChIKey	MCBXRYDMKZFYMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	6.498
PSA	57.26
MR	158.607
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.04554
PM7_Total_Energy_ev	-5552.04347
PM7_Electronic_Energy_ev	-60825.74818
PM7_Dipole_Debye	9.11057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.81
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	488.62
PM7_COSMO_Volue_cubic_ang	628.94
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	7.81
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-3.9435
PM7_Electronigativity_ev	3.9435
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.0110167140825035
OPENEYE_Name	2,7-bis(ethylamino)-3,6-dimethyl-2'-(2-pyridylmethyl)spiro[9~{H}-anthracene-10,3'-isoindoline]-1'-one
SMILES	c1ccc2c(c1)C(=O)N(C23c4cc(c(cc4Cc5c3cc(c(c5)NCC)C)NCC)C)Cc6ccccn6
Canonical_SMILES	CCNc1cc2Cc3cc(NCC)c(cc3C3(c2cc1C)N(Cc1ccccn1)C(=O)c1c3cccc1)C
InChI	1/C33H34N4O/c1-5-34-30-18-23-17-24-19-31(35-6-2)22(4)16-29(24)33(28(23)15-21(30)3)27-13-8-7-12-26(27)32(38)37(33)20-25-11-9-10-14-36-25/h7-16,18-19,34-35H,5-6,17,20H2,1-4H3
InChI_3D	1S/C33H34N4O/c1-5-34-30-18-23-17-24-19-31(35-6-2)22(4)16-29(24)33(28(23)15-21(30)3)27-13-8-7-12-26(27)32(38)37(33)20-25-11-9-10-14-36-25/h7-16,18-19,34-35H,5-6,17,20H2,1-4H3
AuxInfo	1/0/N:29,30,27,28,32,33,1,2,3,4,7,5,6,12,8,9,25,10,11,31,19,20,17,18,23,13,14,15,16,21,22,24,26,36,37,34,35,38/E:(1,2)(3,4)(5,6)(15,16)(18,19)(21,22)(23,24)(28,29)(30,31)(34,35)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;;;s4;d5;d6s13;d8;d9;d10s15;d11s16;s8;s9;s10d19;s11d20;d7;s13;s17s18;s14s15s16;s19;s20;;;s23;s29;s30;d12s23;s24s26s31;s21s32;s22s33;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;/rC:4.4495,-2.2311,0;5.317,-1.7337,0;;-.8675,.4975,0;3.5849,-1.7286,0;5.3199,-.7337,0;.8675,.4975,0;5.5341,-.4151,0;2.9666,1.9104,0;6.8767,1.0672,0;4.3093,3.3927,0;-.8675,1.5027,0;3.5879,-.7286,0;4.4554,-.2311,0;5.2279,.5368,0;3.9441,1.6996,0;5.8992,1.278,0;4.6155,2.4408,0;6.5116,-.6259,0;2.6604,2.8624,0;7.1829,.1153,0;3.3317,3.6035,0;.8675,1.5027,0;2.8467,-.0572,0;5.593,2.23,0;4.2504,.7476,0;7.0475,-2.2919,0;.9497,3.2313,0;9.506,-2.1576,0;4.3682,6.0378,0;2.3856,2.3732,0;9.1998,-1.2056,0;3.6968,5.2967,0;0,2.0104,0;3.2561,.8551,0;8.8936,-.2536,0;3.0255,4.5555,0;1.868,-.2623,0;4.448,-2.7311,0;5.7492,-1.9849,0;0,-.5,0;-1.3001,.2469,0;3.1512,-1.9773,0;5.7537,-.4849,0;1.3001,.2469,0;5.1984,-.7857,0;2.631,1.5398,0;7.2124,1.4378,0;4.6449,3.7633,0;-1.3012,1.7514,0;5.6119,2.7296,0;6.0883,2.2981,0;7.5235,-2.1387,0;6.5715,-2.445,0;7.2006,-2.7678,0;.8443,2.7425,0;.461,3.3367,0;1.0551,3.72,0;9.0301,-2.3107,0;9.982,-2.0045,0;9.6591,-2.6335,0;4.7387,5.7022,0;3.9976,6.3735,0;4.7038,6.4084,0;2.1369,2.807,0;2.8194,2.6219,0;8.7238,-1.3587,0;9.6758,-1.0525,0;3.3262,5.6323,0;4.0674,4.961,0;9.2293,.1169,0;2.5367,4.6609,0;
Duplicates	CHEMBL5195462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195462.sdf