CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190801_p0 (2533061)

Formula C₂₅H₄₁N₃O₃

MW 431.62

InChIKey CLFVOWNIMMLOMP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.6608

PSA 73.83

MR 129.205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.73014

PM7_Total_Energy_ev -5069.48288

PM7_Electronic_Energy_ev -50497.11768

PM7_Dipole_Debye 6.21644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 447.17

PM7_COSMO_Volue_cubic_ang 582.16

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -4.2595

PM7_Electronigativity_ev 4.2595

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.0174958578894695

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-2-hydroxy-3-[(4-methoxyphenyl)methylamino]propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1cc(ccc1CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)OC

Canonical_SMILES COc1ccc(cc1)CNC[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O

InChI 1/C25H41N3O3/c1-25(2,3)27-24(30)23-13-19-7-5-6-8-20(19)16-28(23)17-21(29)15-26-14-18-9-11-22(31-4)12-10-18/h9-12,19-21,23,26,29H,5-8,13-17H2,1-4H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H41N3O3/c1-25(2,3)27-24(30)23-13-19-7-5-6-8-20(19)16-28(23)17-21(29)15-26-14-18-9-11-22(31-4)12-10-18/h9-12,19-21,23,26,29H,5-8,13-17H2,1-4H3,(H,27,30)/t19-,20+,21+,23-/m0/s1

AuxInfo 1/1/N:17,18,19,20,8,9,10,11,1,2,3,4,12,21,23,13,22,5,15,16,24,6,14,7,25,28,27,26,30,29,31/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;s5;;;s22s23;s17s18s19;s13s14s22;s7s25;s21s23;d7;s24;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s30;/rC:9.5535,2.4716,0;8.678,.9737,0;10.4213,1.9643,0;9.5458,.4664,0;8.6862,1.9737,0;10.4219,.9592,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;12.1539,.95,0;7.8229,2.4783,0;4.3535,1.4968,0;6.0908,2.4875,0;5.2222,1.9921,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;11.2852,.4546,0;9.5554,2.9716,0;8.2433,.7266,0;10.8549,2.2133,0;9.5417,-.0335,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;11.9062,1.3843,0;12.4016,.5156,0;12.5882,1.1976,0;7.5706,2.0466,0;8.0752,2.91,0;4.6012,1.0624,0;4.1058,1.9311,0;5.8432,2.9219,0;6.3385,2.0532,0;5.4698,1.5578,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;

Duplicates CHEMBL5190801_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190801_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190801_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190801_p0.sdf

Formula	C₂₅H₄₁N₃O₃
MW	431.62
InChIKey	CLFVOWNIMMLOMP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.6608
PSA	73.83
MR	129.205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.73014
PM7_Total_Energy_ev	-5069.48288
PM7_Electronic_Energy_ev	-50497.11768
PM7_Dipole_Debye	6.21644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	447.17
PM7_COSMO_Volue_cubic_ang	582.16
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-4.2595
PM7_Electronigativity_ev	4.2595
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.0174958578894695
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R})-2-hydroxy-3-[(4-methoxyphenyl)methylamino]propyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(ccc1CNCC(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)CNC[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O
InChI	1/C25H41N3O3/c1-25(2,3)27-24(30)23-13-19-7-5-6-8-20(19)16-28(23)17-21(29)15-26-14-18-9-11-22(31-4)12-10-18/h9-12,19-21,23,26,29H,5-8,13-17H2,1-4H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H41N3O3/c1-25(2,3)27-24(30)23-13-19-7-5-6-8-20(19)16-28(23)17-21(29)15-26-14-18-9-11-22(31-4)12-10-18/h9-12,19-21,23,26,29H,5-8,13-17H2,1-4H3,(H,27,30)/t19-,20+,21+,23-/m0/s1
AuxInfo	1/1/N:17,18,19,20,8,9,10,11,1,2,3,4,12,21,23,13,22,5,15,16,24,6,14,7,25,28,27,26,30,29,31/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;;s5;;;s22s23;s17s18s19;s13s14s22;s7s25;s21s23;d7;s24;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s30;/rC:9.5535,2.4716,0;8.678,.9737,0;10.4213,1.9643,0;9.5458,.4664,0;8.6862,1.9737,0;10.4219,.9592,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;12.1539,.95,0;7.8229,2.4783,0;4.3535,1.4968,0;6.0908,2.4875,0;5.2222,1.9921,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;11.2852,.4546,0;9.5554,2.9716,0;8.2433,.7266,0;10.8549,2.2133,0;9.5417,-.0335,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;11.9062,1.3843,0;12.4016,.5156,0;12.5882,1.1976,0;7.5706,2.0466,0;8.0752,2.91,0;4.6012,1.0624,0;4.1058,1.9311,0;5.8432,2.9219,0;6.3385,2.0532,0;5.4698,1.5578,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;
Duplicates	CHEMBL5190801_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190801_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190801_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190801_p0.sdf