CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08280 (7858)

Formula C₂₂H₃₀N₂O₄

MW 386.49

InChIKey MNVKIDPRYUGTTG-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.7402

PSA 90.65

MR 106.069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.03872

PM7_Total_Energy_ev -4661.93588

PM7_Electronic_Energy_ev -40387.76854

PM7_Dipole_Debye 5.37406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 389.85

PM7_COSMO_Volue_cubic_ang 474.14

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.87

PM7_Global_Hardness_ev 4.435

PM7_Global_Softness_ev 0.2254791431792559

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -1.10875

PM7_Electrophilicity_ev 2.2415649379932354

OPENEYE_Name (3~{R},5~{S})-4-[[2-(4-methoxyphenoxy)-2-methyl-propanoyl]amino]adamantane-1-carboxamide

SMILES c1cc(ccc1OC)OC(C(=O)NC2C3CC4CC2CC(C4)(C3)C(=O)N)(C)C

Canonical_SMILES COc1ccc(cc1)OC(C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)C(=O)N)(C)C

InChI 1/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/f/h24H,23H2

InChI_3D 1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-

AuxInfo 1/1/N:19,20,21,1,2,3,4,9,10,11,12,13,14,15,16,5,6,17,7,8,22,18,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s9s10s11;s9s12;s10s13;s15s16;s7s11s12s13;;;;s8s19s20;s7;s8s17;d7;d8;s5s21;s6s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;/rC:8.4189,5.2905,0;9.7919,4.2297,0;7.8043,4.495,0;9.1773,3.4343,0;9.4096,5.1538,0;8.1804,3.5629,0;-.782,1.5424,0;5.1285,2.4457,0;2.0572,-.0972,0;1.0593,1.4236,0;;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;.8471,.9032,0;5.9856,1.3209,0;6.2533,3.3029,0;11.012,5.8113,0;6.1195,2.3119,0;-1.5638,.9189,0;4.5171,1.6544,0;-.9311,2.5313,0;4.7489,3.3709,0;10.021,5.9451,0;7.1105,2.1781,0;8.2298,5.7533,0;10.2875,4.1635,0;7.309,4.5634,0;9.3685,2.9722,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;-.0346,-.4988,0;-.4583,.1999,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;3.2465,.6403,0;1.8076,2.7926,0;2.9119,2.3716,0;5.4901,1.3878,0;6.4811,1.254,0;5.9187,.8254,0;6.7488,3.236,0;5.7578,3.3698,0;6.3202,3.7984,0;10.9451,5.3158,0;11.0789,6.3068,0;11.5075,5.7444,0;-1.4892,.4245,0;-2.0292,1.1015,0;4.7069,1.1918,0;

Duplicates DB08280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08280.sdf

Formula	C₂₂H₃₀N₂O₄
MW	386.49
InChIKey	MNVKIDPRYUGTTG-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.7402
PSA	90.65
MR	106.069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.03872
PM7_Total_Energy_ev	-4661.93588
PM7_Electronic_Energy_ev	-40387.76854
PM7_Dipole_Debye	5.37406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	389.85
PM7_COSMO_Volue_cubic_ang	474.14
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.87
PM7_Global_Hardness_ev	4.435
PM7_Global_Softness_ev	0.2254791431792559
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-1.10875
PM7_Electrophilicity_ev	2.2415649379932354
OPENEYE_Name	(3~{R},5~{S})-4-[[2-(4-methoxyphenoxy)-2-methyl-propanoyl]amino]adamantane-1-carboxamide
SMILES	c1cc(ccc1OC)OC(C(=O)NC2C3CC4CC2CC(C4)(C3)C(=O)N)(C)C
Canonical_SMILES	COc1ccc(cc1)OC(C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)C(=O)N)(C)C
InChI	1/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/f/h24H,23H2
InChI_3D	1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-
AuxInfo	1/1/N:19,20,21,1,2,3,4,9,10,11,12,13,14,15,16,5,6,17,7,8,22,18,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s9s10s11;s9s12;s10s13;s15s16;s7s11s12s13;;;;s8s19s20;s7;s8s17;d7;d8;s5s21;s6s22;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;/rC:8.4189,5.2905,0;9.7919,4.2297,0;7.8043,4.495,0;9.1773,3.4343,0;9.4096,5.1538,0;8.1804,3.5629,0;-.782,1.5424,0;5.1285,2.4457,0;2.0572,-.0972,0;1.0593,1.4236,0;;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;.8471,.9032,0;5.9856,1.3209,0;6.2533,3.3029,0;11.012,5.8113,0;6.1195,2.3119,0;-1.5638,.9189,0;4.5171,1.6544,0;-.9311,2.5313,0;4.7489,3.3709,0;10.021,5.9451,0;7.1105,2.1781,0;8.2298,5.7533,0;10.2875,4.1635,0;7.309,4.5634,0;9.3685,2.9722,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;-.0346,-.4988,0;-.4583,.1999,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;3.2465,.6403,0;1.8076,2.7926,0;2.9119,2.3716,0;5.4901,1.3878,0;6.4811,1.254,0;5.9187,.8254,0;6.7488,3.236,0;5.7578,3.3698,0;6.3202,3.7984,0;10.9451,5.3158,0;11.0789,6.3068,0;11.5075,5.7444,0;-1.4892,.4245,0;-2.0292,1.1015,0;4.7069,1.1918,0;
Duplicates	DB08280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08280.sdf