CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107486_s0_p0 (7993)

Formula C₂₅H₃₅N₃O₂

MW 409.57

InChIKey JQDKIHJGQVYOCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.2769

PSA 36.97

MR 129.862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.04067

PM7_Total_Energy_ev -4690.83685

PM7_Electronic_Energy_ev -42997.79423

PM7_Dipole_Debye 3.06357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.988

PM7_LUMO_Energy_ev 0.295

PM7_COSMO_Area_square_ang 439.44

PM7_COSMO_Volue_cubic_ang 540.39

PM7_Electron_Affinity_ev -0.295

PM7_Ionization_Energy_ev 7.988

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -3.8465

PM7_Electronigativity_ev 3.8465

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 1.786256459012435

OPENEYE_Name (1~{S})-5-methoxy-~{N}-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]tetralin-1-amine

SMILES c1ccc(c(c1)N2CCN(CC2)CCCNC3c4cccc(c4CCC3)OC)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCN[C@H]1CCCc2c1cccc2OC

InChI 1/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3

InChI_3D 1S/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:21,22,1,2,14,3,23,4,13,15,5,6,7,25,24,18,19,16,17,8,9,20,10,11,12,28,27,26,29,30/E:(16,17)(18,19)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;s9;s13;s14;;;s16;s17;s8s15;;;;s23;s23;s10s16s17;s18s19s24;s20s25;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.6281,7.7447,0;.9832,6.9732,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.2877,8.6911,0;-.0053,7.1573,0;-.3469,8.1032,0;.8674,-1.4976,0;.3026,8.8658,0;-.0046,-1.9976,0;-1.3313,8.2793,0;-1.9813,7.513,0;-1.6397,6.5671,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,6.3876,0;.6104,10.5703,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.0356,9.8069,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.1204,7.6575,0;1.1525,6.5027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.61,9.0733,0;-1.7632,8.5312,0;-1.1586,8.7486,0;-2.4152,7.2645,0;-2.301,7.8975,0;-1.6417,6.0671,0;-2.1324,6.4819,0;-.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;-.8202,5.9181,0;.2287,10.8932,0;.9921,10.2473,0;.9334,10.952,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.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;1.3004,5.7626,0;

Duplicates CHEMBL107486_s0_p0;CHEMBL147692_p0;CHEMBL148397_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p0.sdf

Formula	C₂₅H₃₅N₃O₂
MW	409.57
InChIKey	JQDKIHJGQVYOCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.2769
PSA	36.97
MR	129.862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.04067
PM7_Total_Energy_ev	-4690.83685
PM7_Electronic_Energy_ev	-42997.79423
PM7_Dipole_Debye	3.06357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.988
PM7_LUMO_Energy_ev	0.295
PM7_COSMO_Area_square_ang	439.44
PM7_COSMO_Volue_cubic_ang	540.39
PM7_Electron_Affinity_ev	-0.295
PM7_Ionization_Energy_ev	7.988
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-3.8465
PM7_Electronigativity_ev	3.8465
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	1.786256459012435
OPENEYE_Name	(1~{S})-5-methoxy-~{N}-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]tetralin-1-amine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCNC3c4cccc(c4CCC3)OC)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCN[C@H]1CCCc2c1cccc2OC
InChI	1/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3
InChI_3D	1S/C25H35N3O2/c1-29-24-13-6-8-20-21(24)9-5-10-22(20)26-14-7-15-27-16-18-28(19-17-27)23-11-3-4-12-25(23)30-2/h3-4,6,8,11-13,22,26H,5,7,9-10,14-19H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:21,22,1,2,14,3,23,4,13,15,5,6,7,25,24,18,19,16,17,8,9,20,10,11,12,28,27,26,29,30/E:(16,17)(18,19)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;s9;s13;s14;;;s16;s17;s8s15;;;;s23;s23;s10s16s17;s18s19s24;s20s25;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.6281,7.7447,0;.9832,6.9732,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.2877,8.6911,0;-.0053,7.1573,0;-.3469,8.1032,0;.8674,-1.4976,0;.3026,8.8658,0;-.0046,-1.9976,0;-1.3313,8.2793,0;-1.9813,7.513,0;-1.6397,6.5671,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,6.3876,0;.6104,10.5703,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.0356,9.8069,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.1204,7.6575,0;1.1525,6.5027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.61,9.0733,0;-1.7632,8.5312,0;-1.1586,8.7486,0;-2.4152,7.2645,0;-2.301,7.8975,0;-1.6417,6.0671,0;-2.1324,6.4819,0;-.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;-.8202,5.9181,0;.2287,10.8932,0;.9921,10.2473,0;.9334,10.952,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.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;1.3004,5.7626,0;
Duplicates	CHEMBL107486_s0_p0;CHEMBL147692_p0;CHEMBL148397_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107486_s0_p0.sdf