CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199261_m1_s0_p0 (2542220)

Formula C₂₁H₃₂ClN₃O

MW 377.96

InChIKey KDMGOBIBMBEZEJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.05

logP 6.7488

PSA 64.94

MR 110.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.2666

PM7_Total_Energy_ev -4131.62376

PM7_Electronic_Energy_ev -31754.0627

PM7_Dipole_Debye 3.56164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 459.55

PM7_COSMO_Volue_cubic_ang 486.66

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 3.324376056338028

OPENEYE_Name (3~{R})-3-chloro-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

SMILES c1cc(ccc1c2nc(on2)C(CCN)Cl)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H](CCN)Cl

InChI 1/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3

InChI_3D 1S/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:9,11,13,15,17,18,16,14,12,10,3,4,1,2,19,20,6,5,21,7,8,26,24,22,23,25/E:(11,12)(13,14)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s8s19;s7d8;d7;s20;s8s23;s21;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;s24;s24;/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;-3.2104,1.5691,0;-4.1616,1.8777,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-2.5678,.3092,0;-.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;-3.0561,2.0446,0;-3.3647,1.0935,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-2.1049,1.736,0;-5.4842,1.8516,0;-5.2169,2.6753,0;

Duplicates CHEMBL5199261_m1_s0_p0;CHEMBL5222566_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p0.sdf

Formula	C₂₁H₃₂ClN₃O
MW	377.96
InChIKey	KDMGOBIBMBEZEJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.05
logP	6.7488
PSA	64.94
MR	110.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.2666
PM7_Total_Energy_ev	-4131.62376
PM7_Electronic_Energy_ev	-31754.0627
PM7_Dipole_Debye	3.56164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	459.55
PM7_COSMO_Volue_cubic_ang	486.66
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	3.324376056338028
OPENEYE_Name	(3~{R})-3-chloro-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILES	c1cc(ccc1c2nc(on2)C(CCN)Cl)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H](CCN)Cl
InChI	1/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3
InChI_3D	1S/C21H32ClN3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-21(26-25-20)19(22)15-16-23/h11-14,19H,2-10,15-16,23H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:9,11,13,15,17,18,16,14,12,10,3,4,1,2,19,20,6,5,21,7,8,26,24,22,23,25/E:(11,12)(13,14)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s8s19;s7d8;d7;s20;s8s23;s21;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;s24;s24;/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;-3.2104,1.5691,0;-4.1616,1.8777,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-2.5678,.3092,0;-.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;-3.0561,2.0446,0;-3.3647,1.0935,0;-4.3159,1.4021,0;-4.0072,2.3533,0;-2.1049,1.736,0;-5.4842,1.8516,0;-5.2169,2.6753,0;
Duplicates	CHEMBL5199261_m1_s0_p0;CHEMBL5222566_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199261_m1_s0_p0.sdf