CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07064 (6417)

Formula C₂₀H₂₄N₂O₂

MW 324.42

InChIKey HPVCRUIDFODATB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.576

PSA 43.78

MR 100.226

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.59923

PM7_Total_Energy_ev -3743.82469

PM7_Electronic_Energy_ev -30659.82525

PM7_Dipole_Debye 5.80587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 347.93

PM7_COSMO_Volue_cubic_ang 407.14

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 2.1077237668161435

OPENEYE_Name (4~{R})-4-(3-hydroxyphenyl)-~{N},~{N},7,8-tetramethyl-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide

SMILES c1cc(cc(c1)O)C2c3ccc(c(c3CN(C2)C(=O)N(C)C)C)C

Canonical_SMILES Oc1cccc(c1)[C@H]1CN(Cc2c1ccc(c2C)C)C(=O)N(C)C

InChI 1/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3

InChI_3D 1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:17,18,19,20,1,2,5,4,3,6,14,15,10,11,7,12,8,9,16,13,22,21,24,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;s3;d8;s4;s9d10;d5s6;;s9;;s7s8s15;s10;s11;;;s13s14s15;s13s19s20;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:5.3483,-2.4535,0;4.7068,-1.6864,0;.8707,-.4993,0;;5.0002,-3.3965,0;3.3725,-2.7956,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;4.0105,-3.5724,0;5.005,1.8683,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;-.8675,1.5063,0;.8707,3.2685,0;4.147,3.3729,0;5.879,3.3637,0;3.4848,1.0014,0;5.0103,2.8683,0;5.8683,1.3637,0;3.6642,-4.5105,0;5.841,-2.3682,0;4.8799,-1.2173,0;.8712,-.9993,0;-.4326,-.2506,0;5.3209,-3.7801,0;2.8795,-2.8787,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;.3707,3.2685,0;1.3707,3.2685,0;.8707,3.7685,0;3.8947,2.9412,0;4.3993,3.8046,0;3.7153,3.6252,0;5.6313,3.798,0;6.1267,2.9293,0;6.3133,3.6113,0;3.9838,-4.895,0;

Duplicates DB07064

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07064.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07064.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07064.sdf

Formula	C₂₀H₂₄N₂O₂
MW	324.42
InChIKey	HPVCRUIDFODATB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.576
PSA	43.78
MR	100.226
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.59923
PM7_Total_Energy_ev	-3743.82469
PM7_Electronic_Energy_ev	-30659.82525
PM7_Dipole_Debye	5.80587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	347.93
PM7_COSMO_Volue_cubic_ang	407.14
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	2.1077237668161435
OPENEYE_Name	(4~{R})-4-(3-hydroxyphenyl)-~{N},~{N},7,8-tetramethyl-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide
SMILES	c1cc(cc(c1)O)C2c3ccc(c(c3CN(C2)C(=O)N(C)C)C)C
Canonical_SMILES	Oc1cccc(c1)[C@H]1CN(Cc2c1ccc(c2C)C)C(=O)N(C)C
InChI	1/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3
InChI_3D	1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:17,18,19,20,1,2,5,4,3,6,14,15,10,11,7,12,8,9,16,13,22,21,24,23/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;s3;d8;s4;s9d10;d5s6;;s9;;s7s8s15;s10;s11;;;s13s14s15;s13s19s20;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:5.3483,-2.4535,0;4.7068,-1.6864,0;.8707,-.4993,0;;5.0002,-3.3965,0;3.3725,-2.7956,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;4.0105,-3.5724,0;5.005,1.8683,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;-.8675,1.5063,0;.8707,3.2685,0;4.147,3.3729,0;5.879,3.3637,0;3.4848,1.0014,0;5.0103,2.8683,0;5.8683,1.3637,0;3.6642,-4.5105,0;5.841,-2.3682,0;4.8799,-1.2173,0;.8712,-.9993,0;-.4326,-.2506,0;5.3209,-3.7801,0;2.8795,-2.8787,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;.3707,3.2685,0;1.3707,3.2685,0;.8707,3.7685,0;3.8947,2.9412,0;4.3993,3.8046,0;3.7153,3.6252,0;5.6313,3.798,0;6.1267,2.9293,0;6.3133,3.6113,0;3.9838,-4.895,0;
Duplicates	DB07064
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07064.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07064.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07064.sdf