CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197791_m1_p0 (2540684)

Formula C₂₂H₃₆N₄O

MW 372.55

InChIKey KQBNRBZZZOPMOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.5

logP 6.5591

PSA 90.96

MR 112.765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.59056

PM7_Total_Energy_ev -4227.68703

PM7_Electronic_Energy_ev -33771.5176

PM7_Dipole_Debye 1.62022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 473.51

PM7_COSMO_Volue_cubic_ang 503.25

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 3.0327082087836286

OPENEYE_Name (1~{S})-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]butane-1,4-diamine

SMILES c1cc(ccc1c2nc(on2)C(CCCN)N)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@H](CCCN)N

InChI 1/C22H36N4O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-25-22(27-26-21)20(24)12-10-17-23/h13-16,20H,2-12,17,23-24H2,1H3

InChI_3D 1S/C22H36N4O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-25-22(27-26-21)20(24)12-10-17-23/h13-16,20H,2-12,17,23-24H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:9,11,13,15,17,18,16,14,12,19,10,20,3,4,1,2,21,6,5,22,7,8,25,26,23,24,27/E:(13,14)(15,16)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s19;s8s20;s7d8;d7;s21;s22;s8s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s26;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;2.3533,-3.2473,0;7.0478,-9.7251,0;2.9401,-4.057,0;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;-1.6419,3.1628,0;-1.9506,2.2116,0;-1.3333,4.114,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-1.0247,5.0652,0;-2.5678,.3092,0;-.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;1.9485,-3.5407,0;2.7582,-2.9539,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;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;-2.1175,3.3171,0;-1.1663,3.0085,0;-1.475,2.0573,0;-2.4261,2.3659,0;-.8577,3.9597,0;-1.8089,4.2683,0;-2.7348,1.4147,0;-.5357,5.1693,0;-1.3594,5.4366,0;-2.2331,-.0622,0;-3.0568,.2051,0;

Duplicates CHEMBL5197791_m1_p0;CHEMBL5222409_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p0.sdf

Formula	C₂₂H₃₆N₄O
MW	372.55
InChIKey	KQBNRBZZZOPMOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.5
logP	6.5591
PSA	90.96
MR	112.765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.59056
PM7_Total_Energy_ev	-4227.68703
PM7_Electronic_Energy_ev	-33771.5176
PM7_Dipole_Debye	1.62022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	473.51
PM7_COSMO_Volue_cubic_ang	503.25
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	3.0327082087836286
OPENEYE_Name	(1~{S})-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]butane-1,4-diamine
SMILES	c1cc(ccc1c2nc(on2)C(CCCN)N)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@H](CCCN)N
InChI	1/C22H36N4O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-25-22(27-26-21)20(24)12-10-17-23/h13-16,20H,2-12,17,23-24H2,1H3
InChI_3D	1S/C22H36N4O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-25-22(27-26-21)20(24)12-10-17-23/h13-16,20H,2-12,17,23-24H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:9,11,13,15,17,18,16,14,12,19,10,20,3,4,1,2,21,6,5,22,7,8,25,26,23,24,27/E:(13,14)(15,16)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s19;s8s20;s7d8;d7;s21;s22;s8s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s26;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;2.3533,-3.2473,0;7.0478,-9.7251,0;2.9401,-4.057,0;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;-1.6419,3.1628,0;-1.9506,2.2116,0;-1.3333,4.114,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-1.0247,5.0652,0;-2.5678,.3092,0;-.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;1.9485,-3.5407,0;2.7582,-2.9539,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;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;-2.1175,3.3171,0;-1.1663,3.0085,0;-1.475,2.0573,0;-2.4261,2.3659,0;-.8577,3.9597,0;-1.8089,4.2683,0;-2.7348,1.4147,0;-.5357,5.1693,0;-1.3594,5.4366,0;-2.2331,-.0622,0;-3.0568,.2051,0;
Duplicates	CHEMBL5197791_m1_p0;CHEMBL5222409_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197791_m1_p0.sdf