CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185750_s0 (2527548)

Formula C₄₀H₃₆N₂O

MW 560.74

InChIKey FKZKDBHVVBSHPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.72

logP 10.131

PSA 41.13

MR 180.295

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.07156

PM7_Total_Energy_ev -6065.36305

PM7_Electronic_Energy_ev -65606.0897

PM7_Dipole_Debye 5.20216

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.117

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 575.51

PM7_COSMO_Volue_cubic_ang 704.68

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.117

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 2.7255567870826494

OPENEYE_Name (2~{R},6~{S})-2-[(~{R})-anilino(2-naphthyl)methyl]-6-[(~{S})-anilino(2-naphthyl)methyl]cyclohexanone

SMILES c1ccc(cc1)NC(c2ccc3ccccc3c2)C4C(=O)C(CCC4)C(c5ccc6ccccc6c5)Nc7ccccc7

Canonical_SMILES O=C1[C@H](CCC[C@H]1[C@@H](c1ccc2c(c1)cccc2)Nc1ccccc1)[C@H](c1ccc2c(c1)cccc2)Nc1ccccc1

InChI 1/C40H36N2O/c43-40-36(38(41-34-16-3-1-4-17-34)32-24-22-28-12-7-9-14-30(28)26-32)20-11-21-37(40)39(42-35-18-5-2-6-19-35)33-25-23-29-13-8-10-15-31(29)27-33/h1-10,12-19,22-27,36-39,41-42H,11,20-21H2

InChI_3D 1S/C40H36N2O/c43-40-36(38(41-34-16-3-1-4-17-34)32-24-22-28-12-7-9-14-30(28)26-32)20-11-21-37(40)39(42-35-18-5-2-6-19-35)33-25-23-29-13-8-10-15-31(29)27-33/h1-10,12-19,22-27,36-39,41-42H,11,20-21H2/t36-,37+,38+,39-

AuxInfo 1/0/N:1,2,7,8,9,10,3,4,5,6,34,11,12,13,14,19,20,21,22,35,36,15,16,17,18,23,24,25,26,27,28,29,30,31,32,37,38,39,40,33,41,42,43/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(14,15)(16,17,18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(41,42)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;;;d15;d16;s7;d8;s9;d10;;;d11s15;d12s16;d13s23s25;d14s24s26;s17d23;s18d24;d19s20;d21s22;;;s34;s34;s33s35;s33s36;s29s37;s30s38;s31s39;s32s40;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;/rC:5.8539,5.3939,0;10.2308,-1.0739,0;;2.7624,-6.6248,0;0,1.0057,0;2.2544,-5.7568,0;4.9865,4.8962,0;6.7215,4.8967,0;9.3631,-.5767,0;10.2399,-2.0739,0;.8679,-.4978,0;3.7629,-6.616,0;.8679,1.5135,0;2.747,-4.8801,0;2.6038,-.4989,0;5.2616,-5.7402,0;3.4748,.0022,0;5.7603,-4.8677,0;4.9868,3.891,0;6.7218,3.8915,0;8.4957,-1.0847,0;9.3725,-2.5818,0;2.6012,1.5124,0;4.2435,-4.0056,0;1.7371,0,0;4.2616,-5.7474,0;1.7358,1.0057,0;3.7525,-4.88,0;3.4735,1.0079,0;5.2512,-4.0004,0;5.8544,3.3835,0;8.496,-2.0898,0;6.0351,-.6225,0;7.5723,.6732,0;6.6328,1.0159,0;7.751,-.3107,0;5.8642,.368,0;6.9824,-.9586,0;4.9888,1.8833,0;6.1168,-2.4795,0;5.8547,2.3835,0;6.9859,-2.9742,0;5.2705,-1.267,0;5.8538,5.8939,0;10.6623,-.8212,0;-.4327,-.2506,0;2.5156,-7.0596,0;-.4337,1.2544,0;1.7544,-5.7612,0;4.5538,5.1467,0;7.1541,5.1474,0;9.3608,-.0767,0;10.6748,-2.3206,0;.8677,-.9978,0;4.0153,-7.0476,0;.8679,2.0135,0;2.4944,-4.4486,0;2.6037,-.9989,0;5.5141,-6.1717,0;3.9078,-.2479,0;6.2603,-4.8648,0;4.5531,3.6422,0;7.1556,3.6429,0;8.0619,-.8361,0;9.377,-3.0818,0;2.5999,2.0124,0;3.9898,-3.5748,0;8.0723,.6748,0;7.6585,1.1657,0;6.8827,1.4489,0;6.2494,1.3368,0;8.0024,-.7429,0;8.2201,-.1378,0;5.3941,.1978,0;7.3668,-1.2784,0;4.7387,2.3163,0;5.6822,-2.2322,0;6.2878,2.1337,0;6.989,-3.4741,0;

Duplicates CHEMBL5185750_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185750_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185750_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185750_s0.sdf

Formula	C₄₀H₃₆N₂O
MW	560.74
InChIKey	FKZKDBHVVBSHPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.72
logP	10.131
PSA	41.13
MR	180.295
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.07156
PM7_Total_Energy_ev	-6065.36305
PM7_Electronic_Energy_ev	-65606.0897
PM7_Dipole_Debye	5.20216
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.117
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	575.51
PM7_COSMO_Volue_cubic_ang	704.68
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.117
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	2.7255567870826494
OPENEYE_Name	(2~{R},6~{S})-2-[(~{R})-anilino(2-naphthyl)methyl]-6-[(~{S})-anilino(2-naphthyl)methyl]cyclohexanone
SMILES	c1ccc(cc1)NC(c2ccc3ccccc3c2)C4C(=O)C(CCC4)C(c5ccc6ccccc6c5)Nc7ccccc7
Canonical_SMILES	O=C1[C@H](CCC[C@H]1[C@@H](c1ccc2c(c1)cccc2)Nc1ccccc1)[C@H](c1ccc2c(c1)cccc2)Nc1ccccc1
InChI	1/C40H36N2O/c43-40-36(38(41-34-16-3-1-4-17-34)32-24-22-28-12-7-9-14-30(28)26-32)20-11-21-37(40)39(42-35-18-5-2-6-19-35)33-25-23-29-13-8-10-15-31(29)27-33/h1-10,12-19,22-27,36-39,41-42H,11,20-21H2
InChI_3D	1S/C40H36N2O/c43-40-36(38(41-34-16-3-1-4-17-34)32-24-22-28-12-7-9-14-30(28)26-32)20-11-21-37(40)39(42-35-18-5-2-6-19-35)33-25-23-29-13-8-10-15-31(29)27-33/h1-10,12-19,22-27,36-39,41-42H,11,20-21H2/t36-,37+,38+,39-
AuxInfo	1/0/N:1,2,7,8,9,10,3,4,5,6,34,11,12,13,14,19,20,21,22,35,36,15,16,17,18,23,24,25,26,27,28,29,30,31,32,37,38,39,40,33,41,42,43/E:(1,2)(3,4,5,6)(7,8)(9,10)(12,13)(14,15)(16,17,18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(41,42)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;;;d15;d16;s7;d8;s9;d10;;;d11s15;d12s16;d13s23s25;d14s24s26;s17d23;s18d24;d19s20;d21s22;;;s34;s34;s33s35;s33s36;s29s37;s30s38;s31s39;s32s40;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;/rC:5.8539,5.3939,0;10.2308,-1.0739,0;;2.7624,-6.6248,0;0,1.0057,0;2.2544,-5.7568,0;4.9865,4.8962,0;6.7215,4.8967,0;9.3631,-.5767,0;10.2399,-2.0739,0;.8679,-.4978,0;3.7629,-6.616,0;.8679,1.5135,0;2.747,-4.8801,0;2.6038,-.4989,0;5.2616,-5.7402,0;3.4748,.0022,0;5.7603,-4.8677,0;4.9868,3.891,0;6.7218,3.8915,0;8.4957,-1.0847,0;9.3725,-2.5818,0;2.6012,1.5124,0;4.2435,-4.0056,0;1.7371,0,0;4.2616,-5.7474,0;1.7358,1.0057,0;3.7525,-4.88,0;3.4735,1.0079,0;5.2512,-4.0004,0;5.8544,3.3835,0;8.496,-2.0898,0;6.0351,-.6225,0;7.5723,.6732,0;6.6328,1.0159,0;7.751,-.3107,0;5.8642,.368,0;6.9824,-.9586,0;4.9888,1.8833,0;6.1168,-2.4795,0;5.8547,2.3835,0;6.9859,-2.9742,0;5.2705,-1.267,0;5.8538,5.8939,0;10.6623,-.8212,0;-.4327,-.2506,0;2.5156,-7.0596,0;-.4337,1.2544,0;1.7544,-5.7612,0;4.5538,5.1467,0;7.1541,5.1474,0;9.3608,-.0767,0;10.6748,-2.3206,0;.8677,-.9978,0;4.0153,-7.0476,0;.8679,2.0135,0;2.4944,-4.4486,0;2.6037,-.9989,0;5.5141,-6.1717,0;3.9078,-.2479,0;6.2603,-4.8648,0;4.5531,3.6422,0;7.1556,3.6429,0;8.0619,-.8361,0;9.377,-3.0818,0;2.5999,2.0124,0;3.9898,-3.5748,0;8.0723,.6748,0;7.6585,1.1657,0;6.8827,1.4489,0;6.2494,1.3368,0;8.0024,-.7429,0;8.2201,-.1378,0;5.3941,.1978,0;7.3668,-1.2784,0;4.7387,2.3163,0;5.6822,-2.2322,0;6.2878,2.1337,0;6.989,-3.4741,0;
Duplicates	CHEMBL5185750_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185750_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185750_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185750_s0.sdf