CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14979_p7_t0 (12159)

Formula C₂₂H₃₁N₂O₂

MW 355.5

InChIKey WNIDBXBLQFPAJA-NTGSIJIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 2.8272

PSA 53.77

MR 105.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.13514

PM7_Total_Energy_ev -4076.42994

PM7_Electronic_Energy_ev -34425.79801

PM7_Dipole_Debye 11.53538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.277

PM7_LUMO_Energy_ev -4.051

PM7_COSMO_Area_square_ang 385.55

PM7_COSMO_Volue_cubic_ang 453.08

PM7_Electron_Affinity_ev 4.051

PM7_Ionization_Energy_ev 11.277

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -7.664

PM7_Electronigativity_ev 7.664

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 8.128549128148354

OPENEYE_Name (~{R})-1-adamantylmethyl-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]-methyl-ammonium

SMILES c1cc(ccc1C=CC(=O)NO)C[NH+](C)CC23CC4CC(C2)CC(C4)C3

Canonical_SMILES ONC(=O)/C=C/c1ccc(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/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/p+1/fC22H31N2O2/h23-24H/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/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/p+1/b7-6+/t18-,19+,20-,22-

AuxInfo 1/1/N:20,1,2,3,4,7,8,10,11,12,13,14,15,21,22,5,6,16,17,18,9,19,23,24,25,26/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;s5;w7;s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;s6;s19;s9;s20s21s22;d9;s23;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s26;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;6.8553,4.1618,0;7.3326,3.2831,0;8.3323,3.2571,0;;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;2.8463,4.2661,0;1.8206,3.2925,0;8.8096,2.3784,0;1.8466,4.2921,0;8.8546,4.1098,0;9.8093,2.3524,0;5.6427,5.494,0;5.5751,2.8945,0;4.1387,5.5342,0;4.071,2.9326,0;7.1165,4.5882,0;7.0714,2.8567,0;-.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;2.8593,4.766,0;2.8333,3.7663,0;2.3204,3.2795,0;1.3208,3.3055,0;8.5484,1.952,0;10.0479,1.913,0;1.3468,4.3051,0;

Duplicates DB14979_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p7_t0.sdf

Formula	C₂₂H₃₁N₂O₂
MW	355.5
InChIKey	WNIDBXBLQFPAJA-NTGSIJIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	2.8272
PSA	53.77
MR	105.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.13514
PM7_Total_Energy_ev	-4076.42994
PM7_Electronic_Energy_ev	-34425.79801
PM7_Dipole_Debye	11.53538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.277
PM7_LUMO_Energy_ev	-4.051
PM7_COSMO_Area_square_ang	385.55
PM7_COSMO_Volue_cubic_ang	453.08
PM7_Electron_Affinity_ev	4.051
PM7_Ionization_Energy_ev	11.277
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-7.664
PM7_Electronigativity_ev	7.664
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	8.128549128148354
OPENEYE_Name	(~{R})-1-adamantylmethyl-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]-methyl-ammonium
SMILES	c1cc(ccc1C=CC(=O)NO)C[NH+](C)CC23CC4CC(C2)CC(C4)C3
Canonical_SMILES	ONC(=O)/C=C/c1ccc(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/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/p+1/fC22H31N2O2/h23-24H/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/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/p+1/b7-6+/t18-,19+,20-,22-
AuxInfo	1/1/N:20,1,2,3,4,7,8,10,11,12,13,14,15,21,22,5,6,16,17,18,9,19,23,24,25,26/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;s5;w7;s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;s6;s19;s9;s20s21s22;d9;s23;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s26;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;6.8553,4.1618,0;7.3326,3.2831,0;8.3323,3.2571,0;;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;2.8463,4.2661,0;1.8206,3.2925,0;8.8096,2.3784,0;1.8466,4.2921,0;8.8546,4.1098,0;9.8093,2.3524,0;5.6427,5.494,0;5.5751,2.8945,0;4.1387,5.5342,0;4.071,2.9326,0;7.1165,4.5882,0;7.0714,2.8567,0;-.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;2.8593,4.766,0;2.8333,3.7663,0;2.3204,3.2795,0;1.3208,3.3055,0;8.5484,1.952,0;10.0479,1.913,0;1.3468,4.3051,0;
Duplicates	DB14979_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p7_t0.sdf