CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06751_p0_t0 (6081)

Formula C₂₄H₃₁NO₄

MW 397.51

InChIKey OMFNSKIUKYOYRG-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 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.254

PSA 48.95

MR 121.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.94477

PM7_Total_Energy_ev -4732.54035

PM7_Electronic_Energy_ev -40069.40211

PM7_Dipole_Debye 4.39359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.801

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 453.71

PM7_COSMO_Volue_cubic_ang 496.11

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 7.801

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -3.9245

PM7_Electronigativity_ev 3.9245

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 1.9865471752869857

OPENEYE_Name (1~{Z})-1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-3,4-dihydro-2~{H}-isoquinoline

SMILES c1cc(c(cc1C=C2c3cc(c(cc3CCN2)OCC)OCC)OCC)OCC

Canonical_SMILES CCOc1cc(ccc1OCC)/C=C/1NCCc2c1cc(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/h9-10,13-16,25H,5-8,11-12H2,1-4H3

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/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-

AuxInfo 1/0/N:17,19,20,18,21,23,24,22,1,2,15,16,14,4,5,3,7,8,6,13,9,11,12,10,25,26,28,29,27/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s2;s3;s4d9;s5d10;s6;s7w13;s8;s15;;;;;s17;s18;s19;s20;s13s16;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s5;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:3.4873,4.01,0;4.3526,4.5113,0;.8707,1.5185,0;4.3527,2.5061,0;.8707,-.4993,0;1.7414,1.0089,0;3.4829,3.01,0;1.7371,0,0;5.2224,4.0074,0;0,1.0089,0;5.2268,3.0022,0;;2.6125,1.5125,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;6.0847,6.5087,0;-2.5966,.5012,0;7.8257,3.4984,0;-.8624,-2.5013,0;6.0862,5.5087,0;-1.732,1.0038,0;6.9589,2.9997,0;-.8638,-1.5013,0;3.4848,1.0014,0;6.0877,4.5087,0;-.8675,1.5063,0;6.0921,2.501,0;-.8653,-.5013,0;3.0546,4.2606,0;4.3526,5.0113,0;.8707,2.0185,0;4.3505,2.0061,0;.8712,-.9993,0;2.1831,2.7638,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;5.5847,6.5079,0;6.5847,6.5094,0;6.0839,7.0087,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;8.075,3.0651,0;7.5763,3.9318,0;8.259,3.7478,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;6.5862,5.5094,0;5.5862,5.5079,0;-1.9833,1.436,0;-1.4808,.5715,0;6.7095,3.4331,0;7.2083,2.5663,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.9191,1.2491,0;

Duplicates DB06751_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t0.sdf

Formula	C₂₄H₃₁NO₄
MW	397.51
InChIKey	OMFNSKIUKYOYRG-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	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.254
PSA	48.95
MR	121.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.94477
PM7_Total_Energy_ev	-4732.54035
PM7_Electronic_Energy_ev	-40069.40211
PM7_Dipole_Debye	4.39359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.801
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	453.71
PM7_COSMO_Volue_cubic_ang	496.11
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	7.801
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-3.9245
PM7_Electronigativity_ev	3.9245
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	1.9865471752869857
OPENEYE_Name	(1~{Z})-1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-3,4-dihydro-2~{H}-isoquinoline
SMILES	c1cc(c(cc1C=C2c3cc(c(cc3CCN2)OCC)OCC)OCC)OCC
Canonical_SMILES	CCOc1cc(ccc1OCC)/C=C/1NCCc2c1cc(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/h9-10,13-16,25H,5-8,11-12H2,1-4H3
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/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-
AuxInfo	1/0/N:17,19,20,18,21,23,24,22,1,2,15,16,14,4,5,3,7,8,6,13,9,11,12,10,25,26,28,29,27/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s2;s3;s4d9;s5d10;s6;s7w13;s8;s15;;;;;s17;s18;s19;s20;s13s16;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s5;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:3.4873,4.01,0;4.3526,4.5113,0;.8707,1.5185,0;4.3527,2.5061,0;.8707,-.4993,0;1.7414,1.0089,0;3.4829,3.01,0;1.7371,0,0;5.2224,4.0074,0;0,1.0089,0;5.2268,3.0022,0;;2.6125,1.5125,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;6.0847,6.5087,0;-2.5966,.5012,0;7.8257,3.4984,0;-.8624,-2.5013,0;6.0862,5.5087,0;-1.732,1.0038,0;6.9589,2.9997,0;-.8638,-1.5013,0;3.4848,1.0014,0;6.0877,4.5087,0;-.8675,1.5063,0;6.0921,2.501,0;-.8653,-.5013,0;3.0546,4.2606,0;4.3526,5.0113,0;.8707,2.0185,0;4.3505,2.0061,0;.8712,-.9993,0;2.1831,2.7638,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;5.5847,6.5079,0;6.5847,6.5094,0;6.0839,7.0087,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;8.075,3.0651,0;7.5763,3.9318,0;8.259,3.7478,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;6.5862,5.5094,0;5.5862,5.5079,0;-1.9833,1.436,0;-1.4808,.5715,0;6.7095,3.4331,0;7.2083,2.5663,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.9191,1.2491,0;
Duplicates	DB06751_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p0_t0.sdf