CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108942_s0_p7 (9573)

Formula C₂₆H₃₆N₃O₂

MW 422.59

InChIKey RLCDLDPMLOPMDM-MVAIBNKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.0029

PSA 37.22

MR 134.241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.69083

PM7_Total_Energy_ev -4821.66502

PM7_Electronic_Energy_ev -47845.6581

PM7_Dipole_Debye 13.53291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.01

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 433.07

PM7_COSMO_Volue_cubic_ang 549.83

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 11.01

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -7.4365

PM7_Electronigativity_ev 7.4365

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 7.73772663355254

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCN(C(=O)C3c4cccc(c4CCC3)OC)C

Canonical_SMILES COc1cccc2c1CCC[C@H]2C(=O)N(CCC[NH+]1CCN(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/p+1/fC26H36N3O2/h28H/q+1

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/p+1/t24-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-5.2413,3.8292,0;-4.5949,4.5994,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-6.2327,3.9981,0;-4.9497,5.5403,0;-5.9408,5.7105,0;.8674,-1.4976,0;-6.5776,4.9373,0;-3.1773,4.9699,0;-6.2871,6.6487,0;-5.6468,7.4232,0;-4.6556,7.2529,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3048,6.3083,0;-1.8526,6.0858,0;-8.2016,4.3351,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;-7.5634,5.105,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-5.0689,3.3598,0;-4.102,4.5154,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-6.5524,3.6137,0;-6.6109,7.0297,0;-6.7187,6.3964,0;-5.4783,7.8939,0;-6.0813,7.6704,0;-4.1637,7.3426,0;-4.6581,7.7529,0;-.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;-3.8728,6.5601,0;-2.3228,6.2559,0;-1.3825,5.9157,0;-1.6825,6.5559,0;-8.5865,4.6541,0;-7.8166,4.016,0;-8.5206,3.9501,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;

Duplicates CHEMBL108942_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p7.sdf

Formula	C₂₆H₃₆N₃O₂
MW	422.59
InChIKey	RLCDLDPMLOPMDM-MVAIBNKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.0029
PSA	37.22
MR	134.241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.69083
PM7_Total_Energy_ev	-4821.66502
PM7_Electronic_Energy_ev	-47845.6581
PM7_Dipole_Debye	13.53291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.01
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	433.07
PM7_COSMO_Volue_cubic_ang	549.83
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	11.01
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-7.4365
PM7_Electronigativity_ev	7.4365
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	7.73772663355254
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-methyl-~{N}-[3-(4-phenylpiperazin-1-ium-1-yl)propyl]tetralin-1-carboxamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCN(C(=O)C3c4cccc(c4CCC3)OC)C
Canonical_SMILES	COc1cccc2c1CCC[C@H]2C(=O)N(CCC[NH+]1CCN(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/p+1/fC26H36N3O2/h28H/q+1
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/p+1/t24-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-5.2413,3.8292,0;-4.5949,4.5994,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-6.2327,3.9981,0;-4.9497,5.5403,0;-5.9408,5.7105,0;.8674,-1.4976,0;-6.5776,4.9373,0;-3.1773,4.9699,0;-6.2871,6.6487,0;-5.6468,7.4232,0;-4.6556,7.2529,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3048,6.3083,0;-1.8526,6.0858,0;-8.2016,4.3351,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;-7.5634,5.105,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-5.0689,3.3598,0;-4.102,4.5154,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-6.5524,3.6137,0;-6.6109,7.0297,0;-6.7187,6.3964,0;-5.4783,7.8939,0;-6.0813,7.6704,0;-4.1637,7.3426,0;-4.6581,7.7529,0;-.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;-3.8728,6.5601,0;-2.3228,6.2559,0;-1.3825,5.9157,0;-1.6825,6.5559,0;-8.5865,4.6541,0;-7.8166,4.016,0;-8.5206,3.9501,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;
Duplicates	CHEMBL108942_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108942_s0_p7.sdf