CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02545 (2823)

Formula C₃₂H₃₆N₂O₃

MW 496.65

InChIKey VLQTUNDJHLEFEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.57

logP 6.7193

PSA 49.85

MR 152.697

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.7571

PM7_Total_Energy_ev -5674.22495

PM7_Electronic_Energy_ev -55090.51288

PM7_Dipole_Debye 6.31337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.87

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 535.44

PM7_COSMO_Volue_cubic_ang 627.02

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 7.87

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.219

PM7_Electronigativity_ev 4.219

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 2.4376829635716244

OPENEYE_Name methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

SMILES c1cc(cc(c1)N(C(=O)C2CCCCC2)Cc3ccc(cc3)c4ccc(cc4)N(C)C)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C

InChI 1/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3

InChI_3D 1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+

AuxInfo 1/0/N:29,30,31,23,24,25,1,6,26,27,9,7,8,19,2,3,4,5,10,11,20,12,32,15,16,13,14,28,17,18,21,22,34,33,35,36,37/E:(1,2)(5,6)(9,10)(12,13)(15,16)(17,18)(19,20)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;s1;d4;s5;;s2d3;s4d5s13;s6d12;s7d8;s10d11;d9s12;s15;w19;s20;;;s23;s23;s24;s25;s22s26s27;;;;s16;s18s22s32;s17s29s30;d21;d22;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:-.8675,.4975,0;2.6085,5.5181,0;3.476,4.0156,0;5.8533,5.3881,0;4.9857,6.8906,0;;1.738,5.0155,0;2.6055,3.513,0;-.8675,1.5027,0;6.7238,5.8907,0;5.8563,7.3932,0;.8675,1.5027,0;3.4731,5.0156,0;4.9887,5.8906,0;.8675,.4975,0;1.7321,4.0104,0;6.7297,6.8958,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;8.4618,6.8958,0;7.5957,8.3958,0;4.3287,-1.5075,0;.866,3.5104,0;0,3.0104,0;7.5957,7.3958,0;2.5952,-2.505,0;-1.7321,3.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;2.6092,6.0181,0;3.9094,3.7662,0;5.8525,4.8881,0;4.5524,7.14,0;0,-.5,0;1.3057,5.2668,0;2.607,3.013,0;-1.3012,1.7514,0;7.1561,5.6394,0;5.8548,7.8932,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;8.2118,6.4628,0;8.7118,7.3288,0;8.8948,6.6458,0;8.0957,8.3958,0;7.0957,8.3958,0;7.5957,8.8958,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates DB02545

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02545.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02545.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02545.sdf

Formula	C₃₂H₃₆N₂O₃
MW	496.65
InChIKey	VLQTUNDJHLEFEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.57
logP	6.7193
PSA	49.85
MR	152.697
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.7571
PM7_Total_Energy_ev	-5674.22495
PM7_Electronic_Energy_ev	-55090.51288
PM7_Dipole_Debye	6.31337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.87
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	535.44
PM7_COSMO_Volue_cubic_ang	627.02
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	7.87
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.219
PM7_Electronigativity_ev	4.219
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	2.4376829635716244
OPENEYE_Name	methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILES	c1cc(cc(c1)N(C(=O)C2CCCCC2)Cc3ccc(cc3)c4ccc(cc4)N(C)C)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C
InChI	1/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3
InChI_3D	1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
AuxInfo	1/0/N:29,30,31,23,24,25,1,6,26,27,9,7,8,19,2,3,4,5,10,11,20,12,32,15,16,13,14,28,17,18,21,22,34,33,35,36,37/E:(1,2)(5,6)(9,10)(12,13)(15,16)(17,18)(19,20)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;s1;d4;s5;;s2d3;s4d5s13;s6d12;s7d8;s10d11;d9s12;s15;w19;s20;;;s23;s23;s24;s25;s22s26s27;;;;s16;s18s22s32;s17s29s30;d21;d22;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:-.8675,.4975,0;2.6085,5.5181,0;3.476,4.0156,0;5.8533,5.3881,0;4.9857,6.8906,0;;1.738,5.0155,0;2.6055,3.513,0;-.8675,1.5027,0;6.7238,5.8907,0;5.8563,7.3932,0;.8675,1.5027,0;3.4731,5.0156,0;4.9887,5.8906,0;.8675,.4975,0;1.7321,4.0104,0;6.7297,6.8958,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;8.4618,6.8958,0;7.5957,8.3958,0;4.3287,-1.5075,0;.866,3.5104,0;0,3.0104,0;7.5957,7.3958,0;2.5952,-2.505,0;-1.7321,3.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;2.6092,6.0181,0;3.9094,3.7662,0;5.8525,4.8881,0;4.5524,7.14,0;0,-.5,0;1.3057,5.2668,0;2.607,3.013,0;-1.3012,1.7514,0;7.1561,5.6394,0;5.8548,7.8932,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;8.2118,6.4628,0;8.7118,7.3288,0;8.8948,6.6458,0;8.0957,8.3958,0;7.0957,8.3958,0;7.5957,8.8958,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	DB02545
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02545.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02545.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02545.sdf