CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108942_s0_p0 (9572)

Formula C₂₆H₃₅N₃O₂

MW 421.58

InChIKey RLCDLDPMLOPMDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.7887

PSA 36.02

MR 133.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.75445

PM7_Total_Energy_ev -4814.60493

PM7_Electronic_Energy_ev -46210.18209

PM7_Dipole_Debye 3.79703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.109

PM7_LUMO_Energy_ev 0.372

PM7_COSMO_Area_square_ang 446.05

PM7_COSMO_Volue_cubic_ang 543.03

PM7_Electron_Affinity_ev -0.372

PM7_Ionization_Energy_ev 8.109

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -3.8685

PM7_Electronigativity_ev 3.8685

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 1.7645669437566325

OPENEYE_Name (1~{R})-5-methoxy-~{N}-methyl-~{N}-[3-(4-phenylpiperazin-1-yl)propyl]tetralin-1-carboxamide

SMILES c1ccc(cc1)N2CCN(CC2)CCCN(C(=O)C3c4cccc(c4CCC3)OC)C

Canonical_SMILES COc1cccc2c1CCC[C@H]2C(=O)N(CCCN1CCN(CC1)c1ccccc1)C

InChI 1/C26H35N3O2/c1-27(26(30)24-13-6-12-23-22(24)11-7-14-25(23)31-2)15-8-16-28-17-19-29(20-18-28)21-9-4-3-5-10-21/h3-5,7,9-11,14,24H,6,8,12-13,15-20H2,1-2H3

InChI_3D 1S/C26H35N3O2/c1-27(26(30)24-13-6-12-23-22(24)11-7-14-25(23)31-2)15-8-16-28-17-19-29(20-18-28)21-9-4-3-5-10-21/h3-5,7,9-11,14,24H,6,8,12-13,15-20H2,1-2H3/t24-/m1/s1

AuxInfo 1/0/N:22,23,1,2,3,15,4,24,6,7,5,14,16,8,26,25,19,20,17,18,11,9,10,21,12,13,29,28,27,30,31/E:(4,5)(9,10)(17,18)(19,20)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s13s16;;;;s24;s24;s11s17s18;s19s20s25;s13s22s26;d13;s12s23;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;s23;s24;s24;s25;s25;s26;s26;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,6.4699,0;-1.3214,6.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,7.2378,0;-.9866,7.5907,0;-1.635,8.3595,0;.8674,-1.4976,0;-2.6201,8.1784,0;.0014,6.0126,0;-1.2953,9.3001,0;-.3067,9.4799,0;.3417,8.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;1.7334,6.0126,0;-4.2502,8.764,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;-3.2661,8.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,5.9999,0;-.9986,6.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,7.1498,0;-1.2975,9.8001,0;-1.788,9.3852,0;.1254,9.7314,0;-.4798,9.9489,0;.7757,8.4628,0;.6619,9.0951,0;-.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;.494,7.6769,0;1.4834,6.4456,0;1.9834,5.5796,0;2.1664,6.2626,0;-4.1613,8.272,0;-4.339,9.2561,0;-4.7422,8.6752,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates CHEMBL108942_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p0.sdf

Formula	C₂₆H₃₅N₃O₂
MW	421.58
InChIKey	RLCDLDPMLOPMDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.7887
PSA	36.02
MR	133.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.75445
PM7_Total_Energy_ev	-4814.60493
PM7_Electronic_Energy_ev	-46210.18209
PM7_Dipole_Debye	3.79703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.109
PM7_LUMO_Energy_ev	0.372
PM7_COSMO_Area_square_ang	446.05
PM7_COSMO_Volue_cubic_ang	543.03
PM7_Electron_Affinity_ev	-0.372
PM7_Ionization_Energy_ev	8.109
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-3.8685
PM7_Electronigativity_ev	3.8685
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	1.7645669437566325
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-methyl-~{N}-[3-(4-phenylpiperazin-1-yl)propyl]tetralin-1-carboxamide
SMILES	c1ccc(cc1)N2CCN(CC2)CCCN(C(=O)C3c4cccc(c4CCC3)OC)C
Canonical_SMILES	COc1cccc2c1CCC[C@H]2C(=O)N(CCCN1CCN(CC1)c1ccccc1)C
InChI	1/C26H35N3O2/c1-27(26(30)24-13-6-12-23-22(24)11-7-14-25(23)31-2)15-8-16-28-17-19-29(20-18-28)21-9-4-3-5-10-21/h3-5,7,9-11,14,24H,6,8,12-13,15-20H2,1-2H3
InChI_3D	1S/C26H35N3O2/c1-27(26(30)24-13-6-12-23-22(24)11-7-14-25(23)31-2)15-8-16-28-17-19-29(20-18-28)21-9-4-3-5-10-21/h3-5,7,9-11,14,24H,6,8,12-13,15-20H2,1-2H3/t24-/m1/s1
AuxInfo	1/0/N:22,23,1,2,3,15,4,24,6,7,5,14,16,8,26,25,19,20,17,18,11,9,10,21,12,13,29,28,27,30,31/E:(4,5)(9,10)(17,18)(19,20)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s13s16;;;;s24;s24;s11s17s18;s19s20s25;s13s22s26;d13;s12s23;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;s23;s24;s24;s25;s25;s26;s26;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,6.4699,0;-1.3214,6.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,7.2378,0;-.9866,7.5907,0;-1.635,8.3595,0;.8674,-1.4976,0;-2.6201,8.1784,0;.0014,6.0126,0;-1.2953,9.3001,0;-.3067,9.4799,0;.3417,8.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;1.7334,6.0126,0;-4.2502,8.764,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;-3.2661,8.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,5.9999,0;-.9986,6.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,7.1498,0;-1.2975,9.8001,0;-1.788,9.3852,0;.1254,9.7314,0;-.4798,9.9489,0;.7757,8.4628,0;.6619,9.0951,0;-.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;.494,7.6769,0;1.4834,6.4456,0;1.9834,5.5796,0;2.1664,6.2626,0;-4.1613,8.272,0;-4.339,9.2561,0;-4.7422,8.6752,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	CHEMBL108942_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p0.sdf