CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189155_m1_p7 (2531208)

Formula C₂₃H₃₈N₃O

MW 372.57

InChIKey UKPKYJVKZYFBSN-IYCRSQMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 7.38

logP 4.4969

PSA 43.36

MR 116.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.82428

PM7_Total_Energy_ev -4185.06372

PM7_Electronic_Energy_ev -35240.94205

PM7_Dipole_Debye 25.07012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.946

PM7_LUMO_Energy_ev -3.732

PM7_COSMO_Area_square_ang 461.98

PM7_COSMO_Volue_cubic_ang 519.87

PM7_Electron_Affinity_ev 3.732

PM7_Ionization_Energy_ev 11.946

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -7.839

PM7_Electronigativity_ev 7.839

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 7.481120160701241

OPENEYE_Name 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl-dimethyl-ammonium

SMILES c1cc(ccc1c2nc(on2)CCC[NH+](C)C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCC[NH+](C)C

InChI 1/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3/p+1/fC23H38N3O/h26H/q+1

InChI_3D 1S/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3/p+1

AuxInfo 1/1/N:9,10,11,14,17,19,21,22,20,18,15,16,12,13,3,4,1,2,23,6,5,8,7,24,25,26,27/E:(2,3)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s6;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20s21;s16;s7d8;d7;s10s11s23;s8s25;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;7.6346,-10.5349,0;-5.4214,1.2351,0;-6.0639,2.4949,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;-3.2104,1.5691,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-4.9458,1.0808,0;-5.897,1.3894,0;-5.5757,.7595,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.3647,1.0935,0;-3.0561,2.0446,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-4.9584,2.6619,0;

Duplicates CHEMBL5189155_m1_p7;CHEMBL5222549_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p7.sdf

Formula	C₂₃H₃₈N₃O
MW	372.57
InChIKey	UKPKYJVKZYFBSN-IYCRSQMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	7.38
logP	4.4969
PSA	43.36
MR	116.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.82428
PM7_Total_Energy_ev	-4185.06372
PM7_Electronic_Energy_ev	-35240.94205
PM7_Dipole_Debye	25.07012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.946
PM7_LUMO_Energy_ev	-3.732
PM7_COSMO_Area_square_ang	461.98
PM7_COSMO_Volue_cubic_ang	519.87
PM7_Electron_Affinity_ev	3.732
PM7_Ionization_Energy_ev	11.946
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-7.839
PM7_Electronigativity_ev	7.839
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	7.481120160701241
OPENEYE_Name	3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl-dimethyl-ammonium
SMILES	c1cc(ccc1c2nc(on2)CCC[NH+](C)C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCC[NH+](C)C
InChI	1/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3/p+1/fC23H38N3O/h26H/q+1
InChI_3D	1S/C23H37N3O/c1-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)23-24-22(27-25-23)14-12-19-26(2)3/h15-18H,4-14,19H2,1-3H3/p+1
AuxInfo	1/1/N:9,10,11,14,17,19,21,22,20,18,15,16,12,13,3,4,1,2,23,6,5,8,7,24,25,26,27/E:(2,3)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s6;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20s21;s16;s7d8;d7;s10s11s23;s8s25;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;7.6346,-10.5349,0;-5.4214,1.2351,0;-6.0639,2.4949,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;-3.2104,1.5691,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-4.9458,1.0808,0;-5.897,1.3894,0;-5.5757,.7595,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.3647,1.0935,0;-3.0561,2.0446,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-4.9584,2.6619,0;
Duplicates	CHEMBL5189155_m1_p7;CHEMBL5222549_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189155_m1_p7.sdf