CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187042_p0 (2528920)

Formula C₂₄H₄₀N₄O₂

MW 416.61

InChIKey NVKHKCVFHPJMTH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.8156

PSA 90.62

MR 127.118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.80537

PM7_Total_Energy_ev -4824.49149

PM7_Electronic_Energy_ev -48029.62187

PM7_Dipole_Debye 5.25579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 433.69

PM7_COSMO_Volue_cubic_ang 564.13

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -3.9255

PM7_Electronigativity_ev 3.9255

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 1.7824812319259689

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-2-[(2~{R})-3-[(4-aminophenyl)methylamino]-2-hydroxy-propyl]-~{N}-~{tert}-butyl-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)N

Canonical_SMILES O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCc1ccc(cc1)N

InChI 1/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/t18-,19+,21+,22-/m0/s1

AuxInfo 1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,20,22,13,21,5,15,16,6,23,14,7,24,26,28,27,25,30,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;;;s21s22;s17s18s19;s13s14s21;s6;s7s24;s20s22;d7;s23;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;s21;s21;s22;s22;s23;s26;s26;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;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;11.2852,.4546,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;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;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;11.7196,.7023,0;11.2826,-.0454,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;

Duplicates CHEMBL5187042_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p0.sdf

Formula	C₂₄H₄₀N₄O₂
MW	416.61
InChIKey	NVKHKCVFHPJMTH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.8156
PSA	90.62
MR	127.118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.80537
PM7_Total_Energy_ev	-4824.49149
PM7_Electronic_Energy_ev	-48029.62187
PM7_Dipole_Debye	5.25579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	433.69
PM7_COSMO_Volue_cubic_ang	564.13
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-3.9255
PM7_Electronigativity_ev	3.9255
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	1.7824812319259689
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-2-[(2~{R})-3-[(4-aminophenyl)methylamino]-2-hydroxy-propyl]-~{N}-~{tert}-butyl-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)N
Canonical_SMILES	O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CNCc1ccc(cc1)N
InChI	1/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/t18-,19+,21+,22-/m0/s1
AuxInfo	1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,20,22,13,21,5,15,16,6,23,14,7,24,26,28,27,25,30,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;;;s21s22;s17s18s19;s13s14s21;s6;s7s24;s20s22;d7;s23;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;s21;s21;s22;s22;s23;s26;s26;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;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;11.2852,.4546,0;3.1694,-1.7112,0;6.9595,2.9829,0;4.8006,-1.1287,0;4.7268,2.8608,0;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;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;11.7196,.7023,0;11.2826,-.0454,0;2.6775,-1.6214,0;6.9622,3.4829,0;4.2268,2.8635,0;
Duplicates	CHEMBL5187042_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p0.sdf