CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108858_s0_p0 (9481)

Formula C₂₄H₃₁N₃O₂

MW 393.53

InChIKey YQVQIDUJLONEHJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.7949

PSA 44.81

MR 123.57

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.16428

PM7_Total_Energy_ev -4515.17834

PM7_Electronic_Energy_ev -38221.54099

PM7_Dipole_Debye 4.83102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.026

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 436.59

PM7_COSMO_Volue_cubic_ang 498.61

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 8.026

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.0455

PM7_Electronigativity_ev 4.0455

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.0557807122220826

OPENEYE_Name ~{N}-[(1~{S})-5-methoxytetralin-1-yl]-3-(4-phenylpiperazin-1-yl)propanamide

SMILES c1ccc(cc1)N2CCN(CC2)CCC(=O)NC3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@@H]2NC(=O)CCN1CCN(CC1)c1ccccc1

InChI 1/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/t22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,15,4,6,7,5,14,16,8,23,24,19,20,17,18,11,9,10,21,12,13,27,26,25,28,29/E:(3,4)(7,8)(15,16)(17,18)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s16;;s13;s23;s11s17s18;s19s20s24;s13s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,5.4699,0;-1.3214,5.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,6.2378,0;-.9866,6.5907,0;-1.635,7.3595,0;.8674,-1.4976,0;-2.6201,7.1784,0;.8674,4.5126,0;-1.2953,8.3001,0;-.3067,8.4799,0;.3417,7.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,6.7626,0;-4.2502,7.764,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,5.0126,0;1.7334,5.0126,0;-3.2661,7.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,4.9999,0;-.9986,5.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,6.1498,0;-1.2975,8.8001,0;-1.788,8.3852,0;.1254,8.7314,0;-.4798,8.9489,0;.7757,7.4628,0;.6619,8.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.494,6.6769,0;-4.1613,7.272,0;-4.339,8.2561,0;-4.7422,7.6752,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,4.7626,0;

Duplicates CHEMBL108858_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p0.sdf

Formula	C₂₄H₃₁N₃O₂
MW	393.53
InChIKey	YQVQIDUJLONEHJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.7949
PSA	44.81
MR	123.57
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.16428
PM7_Total_Energy_ev	-4515.17834
PM7_Electronic_Energy_ev	-38221.54099
PM7_Dipole_Debye	4.83102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.026
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	436.59
PM7_COSMO_Volue_cubic_ang	498.61
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	8.026
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.0455
PM7_Electronigativity_ev	4.0455
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.0557807122220826
OPENEYE_Name	~{N}-[(1~{S})-5-methoxytetralin-1-yl]-3-(4-phenylpiperazin-1-yl)propanamide
SMILES	c1ccc(cc1)N2CCN(CC2)CCC(=O)NC3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@@H]2NC(=O)CCN1CCN(CC1)c1ccccc1
InChI	1/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/t22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,15,4,6,7,5,14,16,8,23,24,19,20,17,18,11,9,10,21,12,13,27,26,25,28,29/E:(3,4)(7,8)(15,16)(17,18)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s16;;s13;s23;s11s17s18;s19s20s24;s13s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,5.4699,0;-1.3214,5.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,6.2378,0;-.9866,6.5907,0;-1.635,7.3595,0;.8674,-1.4976,0;-2.6201,7.1784,0;.8674,4.5126,0;-1.2953,8.3001,0;-.3067,8.4799,0;.3417,7.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,6.7626,0;-4.2502,7.764,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,5.0126,0;1.7334,5.0126,0;-3.2661,7.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,4.9999,0;-.9986,5.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,6.1498,0;-1.2975,8.8001,0;-1.788,8.3852,0;.1254,8.7314,0;-.4798,8.9489,0;.7757,7.4628,0;.6619,8.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.494,6.6769,0;-4.1613,7.272,0;-4.339,8.2561,0;-4.7422,7.6752,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,4.7626,0;
Duplicates	CHEMBL108858_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p0.sdf