CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06751_p0_t1 (6082)

Formula C₂₄H₃₁NO₄

MW 397.51

InChIKey NCVXEYAKRVJMTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.3049

PSA 49.28

MR 120.568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.7814

PM7_Total_Energy_ev -4732.73113

PM7_Electronic_Energy_ev -42437.54559

PM7_Dipole_Debye 5.92291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 427.27

PM7_COSMO_Volue_cubic_ang 512.26

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 2.2948358899367314

OPENEYE_Name 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline

SMILES c1cc(c(cc1CC2=NCCc3c2cc(c(c3)OCC)OCC)OCC)OCC

Canonical_SMILES CCOc1cc(ccc1OCC)CC1=NCCc2c1cc(OCC)c(c2)OCC

InChI 1/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3

InChI_3D 1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3

AuxInfo 1/0/N:16,19,18,17,21,24,23,22,1,2,14,15,20,5,4,3,8,7,6,13,9,12,11,10,25,26,29,28,27/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s7;s14;;;;;s8s13;s16;s17;s18;s19;d13s15;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.7545,4.0163,0;1.753,5.0163,0;.8707,1.5185,0;.8707,-.4993,0;3.4896,4.0138,0;1.7414,1.0089,0;1.7371,0,0;2.6183,3.5125,0;2.6243,5.5176,0;0,1.0089,0;;3.497,5.0189,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;.8893,7.5151,0;-2.5966,.5012,0;-.8624,-2.5013,0;4.3667,7.5177,0;2.6154,2.5125,0;1.756,7.0163,0;-1.732,1.0038,0;-.8638,-1.5013,0;4.3652,6.5177,0;3.4848,1.0014,0;2.6228,6.5176,0;-.8675,1.5063,0;-.8653,-.5013,0;4.3638,5.5177,0;1.3211,3.7669,0;1.32,5.2663,0;.8707,2.0185,0;.8712,-.9993,0;3.9215,3.7619,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;1.1386,7.9484,0;.6399,7.0817,0;.4559,7.7644,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;3.8667,7.5184,0;4.8667,7.5169,0;4.3674,8.0177,0;3.1154,2.511,0;2.1154,2.514,0;2.0054,7.4497,0;1.5067,6.583,0;-1.9833,1.436,0;-1.4808,.5715,0;-1.3638,-1.502,0;-.3638,-1.5005,0;4.8652,6.5169,0;3.8652,6.5184,0;

Duplicates DB06751_p0_t1;DB06751_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t1.sdf

Formula	C₂₄H₃₁NO₄
MW	397.51
InChIKey	NCVXEYAKRVJMTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.3049
PSA	49.28
MR	120.568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.7814
PM7_Total_Energy_ev	-4732.73113
PM7_Electronic_Energy_ev	-42437.54559
PM7_Dipole_Debye	5.92291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	427.27
PM7_COSMO_Volue_cubic_ang	512.26
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	2.2948358899367314
OPENEYE_Name	1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
SMILES	c1cc(c(cc1CC2=NCCc3c2cc(c(c3)OCC)OCC)OCC)OCC
Canonical_SMILES	CCOc1cc(ccc1OCC)CC1=NCCc2c1cc(OCC)c(c2)OCC
InChI	1/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3
InChI_3D	1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3
AuxInfo	1/0/N:16,19,18,17,21,24,23,22,1,2,14,15,20,5,4,3,8,7,6,13,9,12,11,10,25,26,29,28,27/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s7;s14;;;;;s8s13;s16;s17;s18;s19;d13s15;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.7545,4.0163,0;1.753,5.0163,0;.8707,1.5185,0;.8707,-.4993,0;3.4896,4.0138,0;1.7414,1.0089,0;1.7371,0,0;2.6183,3.5125,0;2.6243,5.5176,0;0,1.0089,0;;3.497,5.0189,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;.8893,7.5151,0;-2.5966,.5012,0;-.8624,-2.5013,0;4.3667,7.5177,0;2.6154,2.5125,0;1.756,7.0163,0;-1.732,1.0038,0;-.8638,-1.5013,0;4.3652,6.5177,0;3.4848,1.0014,0;2.6228,6.5176,0;-.8675,1.5063,0;-.8653,-.5013,0;4.3638,5.5177,0;1.3211,3.7669,0;1.32,5.2663,0;.8707,2.0185,0;.8712,-.9993,0;3.9215,3.7619,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;1.1386,7.9484,0;.6399,7.0817,0;.4559,7.7644,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;3.8667,7.5184,0;4.8667,7.5169,0;4.3674,8.0177,0;3.1154,2.511,0;2.1154,2.514,0;2.0054,7.4497,0;1.5067,6.583,0;-1.9833,1.436,0;-1.4808,.5715,0;-1.3638,-1.502,0;-.3638,-1.5005,0;4.8652,6.5169,0;3.8652,6.5184,0;
Duplicates	DB06751_p0_t1;DB06751_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t1.sdf