CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14979_p0_t0 (12157)

Formula C₂₂H₃₀N₂O₂

MW 354.49

InChIKey WNIDBXBLQFPAJA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.2443

PSA 52.57

MR 104.015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.23543

PM7_Total_Energy_ev -4069.15238

PM7_Electronic_Energy_ev -34090.13797

PM7_Dipole_Debye 5.46702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 383.42

PM7_COSMO_Volue_cubic_ang 450.28

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.775792432035268

OPENEYE_Name (~{E})-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]prop-2-enehydroxamic acid

SMILES c1cc(ccc1C=CC(=O)NO)CN(C)CC23CC4CC(C2)CC(C4)C3

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)CN(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)/f/h23H

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)/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:56cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.3476,5.2066,0;4.5194,6.7312,0;4.4643,4.7268,0;3.6361,6.2514,0;5.3707,6.2063,0;3.6041,5.2467,0;6.2494,6.6836,0;6.2754,7.6833,0;7.1542,8.1606,0;;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;.9939,4.8145,0;2.7253,4.7694,0;1.8206,3.2925,0;7.1802,9.1603,0;1.8466,4.2921,0;8.0069,7.6383,0;8.0589,9.6376,0;5.7743,4.946,0;4.5332,7.231,0;4.4528,4.2269,0;3.2106,6.5138,0;6.6758,6.4225,0;5.8491,7.9445,0;-.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;.7327,4.3881,0;1.2551,5.2408,0;.5675,5.0757,0;2.964,4.3301,0;2.4867,5.2088,0;1.3208,3.3055,0;2.3204,3.2795,0;6.7538,9.4215,0;8.0719,10.1374,0;

Duplicates DB14979_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t0.sdf

Formula	C₂₂H₃₀N₂O₂
MW	354.49
InChIKey	WNIDBXBLQFPAJA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.2443
PSA	52.57
MR	104.015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.23543
PM7_Total_Energy_ev	-4069.15238
PM7_Electronic_Energy_ev	-34090.13797
PM7_Dipole_Debye	5.46702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	383.42
PM7_COSMO_Volue_cubic_ang	450.28
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.775792432035268
OPENEYE_Name	(~{E})-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1C=CC(=O)NO)CN(C)CC23CC4CC(C2)CC(C4)C3
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)CN(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)/f/h23H
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)/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:56cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.3476,5.2066,0;4.5194,6.7312,0;4.4643,4.7268,0;3.6361,6.2514,0;5.3707,6.2063,0;3.6041,5.2467,0;6.2494,6.6836,0;6.2754,7.6833,0;7.1542,8.1606,0;;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;.9939,4.8145,0;2.7253,4.7694,0;1.8206,3.2925,0;7.1802,9.1603,0;1.8466,4.2921,0;8.0069,7.6383,0;8.0589,9.6376,0;5.7743,4.946,0;4.5332,7.231,0;4.4528,4.2269,0;3.2106,6.5138,0;6.6758,6.4225,0;5.8491,7.9445,0;-.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;.7327,4.3881,0;1.2551,5.2408,0;.5675,5.0757,0;2.964,4.3301,0;2.4867,5.2088,0;1.3208,3.3055,0;2.3204,3.2795,0;6.7538,9.4215,0;8.0719,10.1374,0;
Duplicates	DB14979_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14979_p0_t0.sdf