CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14979_p0_t1 (12158)

Formula C₂₂H₃₁N₂O₂

MW 355.5

InChIKey JTAYKMDETRPLAQ-BBQNMCCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 3.1433

PSA 50.94

MR 106.162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.22712

PM7_Total_Energy_ev -4075.79969

PM7_Electronic_Energy_ev -34601.82252

PM7_Dipole_Debye 9.92725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.652

PM7_LUMO_Energy_ev -3.866

PM7_COSMO_Area_square_ang 386.06

PM7_COSMO_Volue_cubic_ang 461.51

PM7_Electron_Affinity_ev 3.866

PM7_Ionization_Energy_ev 11.652

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -7.759

PM7_Electronigativity_ev 7.759

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 7.732093629591574

OPENEYE_Name (~{R})-1-adamantylmethyl-methyl-[[4-(3-nitroso-3-oxo-propyl)phenyl]methyl]ammonium

SMILES c1cc(ccc1CCC(=O)N=O)C[NH+](C)CC23CC4CC(C2)CC(C4)C3

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)C[N@@H+](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C

InChI 1/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-5,18-20H,6-15H2,1H3/p+1/fC22H31N2O2/h24H/q+1

InChI_3D 1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-5,18-20H,6-15H2,1H3/p+1/t18-,19+,20-,22-

AuxInfo 1/1/N:18,1,2,3,4,19,21,8,9,10,11,12,13,20,22,5,6,14,15,16,7,17,23,24,25,26/E:(2,3)(4,5)(8,9,10)(11,12,13)(18,19,20)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;;s5;s6;s7s19;s17;s7;s18s20s22;d7;d23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:5.3809,5.068,0;5.3358,3.3336,0;4.376,5.0941,0;4.3309,3.3597,0;5.8557,4.1878,0;3.8459,4.2401,0;8.8546,4.1098,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8726,5.2918,0;6.8553,4.1618,0;2.8463,4.2661,0;7.855,4.1358,0;1.8206,3.2925,0;9.332,3.2311,0;1.8466,4.2921,0;9.377,4.9626,0;10.3316,3.2051,0;5.6427,5.494,0;5.5751,2.8945,0;4.1387,5.5342,0;4.071,2.9326,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;2.3724,5.2788,0;1.3728,5.3048,0;1.8856,5.7916,0;6.8423,3.662,0;6.8683,4.6617,0;2.8593,4.766,0;2.8333,3.7663,0;7.868,4.6357,0;7.842,3.636,0;2.3204,3.2795,0;1.3208,3.3055,0;1.3468,4.3051,0;

Duplicates DB14979_p0_t1;DB14979_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t1.sdf

Formula	C₂₂H₃₁N₂O₂
MW	355.5
InChIKey	JTAYKMDETRPLAQ-BBQNMCCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	3.1433
PSA	50.94
MR	106.162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.22712
PM7_Total_Energy_ev	-4075.79969
PM7_Electronic_Energy_ev	-34601.82252
PM7_Dipole_Debye	9.92725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.652
PM7_LUMO_Energy_ev	-3.866
PM7_COSMO_Area_square_ang	386.06
PM7_COSMO_Volue_cubic_ang	461.51
PM7_Electron_Affinity_ev	3.866
PM7_Ionization_Energy_ev	11.652
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-7.759
PM7_Electronigativity_ev	7.759
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	7.732093629591574
OPENEYE_Name	(~{R})-1-adamantylmethyl-methyl-[[4-(3-nitroso-3-oxo-propyl)phenyl]methyl]ammonium
SMILES	c1cc(ccc1CCC(=O)N=O)C[NH+](C)CC23CC4CC(C2)CC(C4)C3
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)C[N@@H+](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI	1/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-5,18-20H,6-15H2,1H3/p+1/fC22H31N2O2/h24H/q+1
InChI_3D	1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-5,18-20H,6-15H2,1H3/p+1/t18-,19+,20-,22-
AuxInfo	1/1/N:18,1,2,3,4,19,21,8,9,10,11,12,13,20,22,5,6,14,15,16,7,17,23,24,25,26/E:(2,3)(4,5)(8,9,10)(11,12,13)(18,19,20)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;;s5;s6;s7s19;s17;s7;s18s20s22;d7;d23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:5.3809,5.068,0;5.3358,3.3336,0;4.376,5.0941,0;4.3309,3.3597,0;5.8557,4.1878,0;3.8459,4.2401,0;8.8546,4.1098,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8726,5.2918,0;6.8553,4.1618,0;2.8463,4.2661,0;7.855,4.1358,0;1.8206,3.2925,0;9.332,3.2311,0;1.8466,4.2921,0;9.377,4.9626,0;10.3316,3.2051,0;5.6427,5.494,0;5.5751,2.8945,0;4.1387,5.5342,0;4.071,2.9326,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;2.3724,5.2788,0;1.3728,5.3048,0;1.8856,5.7916,0;6.8423,3.662,0;6.8683,4.6617,0;2.8593,4.766,0;2.8333,3.7663,0;7.868,4.6357,0;7.842,3.636,0;2.3204,3.2795,0;1.3208,3.3055,0;1.3468,4.3051,0;
Duplicates	DB14979_p0_t1;DB14979_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t1.sdf