CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07839 (7331)

Formula C₂₅H₃₂N₄O₃

MW 436.55

InChIKey VFNWTXUFNNOQHD-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.3525

PSA 88.42

MR 127.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.22068

PM7_Total_Energy_ev -5132.56951

PM7_Electronic_Energy_ev -48201.81124

PM7_Dipole_Debye 3.36624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.648

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 437.71

PM7_COSMO_Volue_cubic_ang 550.13

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 7.648

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -4.0065

PM7_Electronigativity_ev 4.0065

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 2.2040425992036248

OPENEYE_Name (2~{S})-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-~{N}-[2-(4-methoxyanilino)ethyl]propanamide

SMILES c1ccc2c(c1)nc(o2)NC(C(=O)NCCNc3ccc(cc3)OC)CC4CCCCC4

Canonical_SMILES COc1ccc(cc1)NCCNC(=O)[C@@H](Nc1nc2c(o1)cccc2)CC1CCCCC1

InChI 1/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/f/h27,29H

InChI_3D 1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1

AuxInfo 1/1/N:21,15,16,17,1,2,18,19,3,6,4,5,7,8,23,24,22,20,10,12,9,25,11,14,13,27,29,26,28,30,32,31/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;s15;s15;s16;s17;s18s19;;s20;;s23;s14s22;s9d13;s10s23;s13s25;s14s24;d14;s11s13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;7.783,4.8312,0;7.7829,6.5662,0;.868,1.5138,0;8.7882,4.8313,0;8.7881,6.5663,0;1.736,-.0012,0;7.2855,5.6987,0;1.736,1.0058,0;9.2959,5.6988,0;3.2858,.5023,0;5.2857,2.2345,0;7.8514,-1.8969,0;6.8664,-1.7242,0;8.4979,-1.134,0;6.5244,-.779,0;8.1559,-.1887,0;7.1674,-.0065,0;10.7959,4.8329,0;5.6518,.8685,0;5.7855,4.8326,0;5.2856,3.9665,0;4.7857,1.3684,0;2.6938,-.3125,0;6.2855,5.6986,0;4.2858,.5024,0;4.7856,3.1005,0;6.2857,2.2345,0;2.6938,1.3169,0;10.2959,5.6989,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.5324,4.3985,0;7.5323,6.9988,0;.868,2.0138,0;9.037,4.3975,0;9.0368,7,0;8.2837,-2.1482,0;7.6799,-2.3666,0;6.8664,-2.2242,0;6.3739,-1.8106,0;8.9316,-.8852,0;8.8178,-1.5182,0;6.0914,-1.029,0;6.2022,-.3966,0;8.1588,.3113,0;8.6486,-.1038,0;7.3402,.4627,0;10.363,4.5828,0;11.2289,5.0829,0;11.046,4.3999,0;5.4018,.4354,0;5.9018,1.3015,0;5.3525,5.0825,0;6.2186,4.5826,0;5.7186,3.7165,0;4.8526,4.2165,0;4.3527,1.6184,0;6.0355,6.1316,0;4.5358,.0694,0;4.2856,3.1004,0;

Duplicates DB07839

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07839.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07839.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07839.sdf

Formula	C₂₅H₃₂N₄O₃
MW	436.55
InChIKey	VFNWTXUFNNOQHD-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.3525
PSA	88.42
MR	127.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.22068
PM7_Total_Energy_ev	-5132.56951
PM7_Electronic_Energy_ev	-48201.81124
PM7_Dipole_Debye	3.36624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.648
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	437.71
PM7_COSMO_Volue_cubic_ang	550.13
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	7.648
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-4.0065
PM7_Electronigativity_ev	4.0065
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	2.2040425992036248
OPENEYE_Name	(2~{S})-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-~{N}-[2-(4-methoxyanilino)ethyl]propanamide
SMILES	c1ccc2c(c1)nc(o2)NC(C(=O)NCCNc3ccc(cc3)OC)CC4CCCCC4
Canonical_SMILES	COc1ccc(cc1)NCCNC(=O)[C@@H](Nc1nc2c(o1)cccc2)CC1CCCCC1
InChI	1/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/f/h27,29H
InChI_3D	1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
AuxInfo	1/1/N:21,15,16,17,1,2,18,19,3,6,4,5,7,8,23,24,22,20,10,12,9,25,11,14,13,27,29,26,28,30,32,31/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;s15;s15;s16;s17;s18s19;;s20;;s23;s14s22;s9d13;s10s23;s13s25;s14s24;d14;s11s13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;7.783,4.8312,0;7.7829,6.5662,0;.868,1.5138,0;8.7882,4.8313,0;8.7881,6.5663,0;1.736,-.0012,0;7.2855,5.6987,0;1.736,1.0058,0;9.2959,5.6988,0;3.2858,.5023,0;5.2857,2.2345,0;7.8514,-1.8969,0;6.8664,-1.7242,0;8.4979,-1.134,0;6.5244,-.779,0;8.1559,-.1887,0;7.1674,-.0065,0;10.7959,4.8329,0;5.6518,.8685,0;5.7855,4.8326,0;5.2856,3.9665,0;4.7857,1.3684,0;2.6938,-.3125,0;6.2855,5.6986,0;4.2858,.5024,0;4.7856,3.1005,0;6.2857,2.2345,0;2.6938,1.3169,0;10.2959,5.6989,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.5324,4.3985,0;7.5323,6.9988,0;.868,2.0138,0;9.037,4.3975,0;9.0368,7,0;8.2837,-2.1482,0;7.6799,-2.3666,0;6.8664,-2.2242,0;6.3739,-1.8106,0;8.9316,-.8852,0;8.8178,-1.5182,0;6.0914,-1.029,0;6.2022,-.3966,0;8.1588,.3113,0;8.6486,-.1038,0;7.3402,.4627,0;10.363,4.5828,0;11.2289,5.0829,0;11.046,4.3999,0;5.4018,.4354,0;5.9018,1.3015,0;5.3525,5.0825,0;6.2186,4.5826,0;5.7186,3.7165,0;4.8526,4.2165,0;4.3527,1.6184,0;6.0355,6.1316,0;4.5358,.0694,0;4.2856,3.1004,0;
Duplicates	DB07839
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07839.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07839.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07839.sdf