CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06751_p7_t0 (6083)

Formula C₂₄H₃₂NO₄

MW 398.52

InChIKey OMFNSKIUKYOYRG-DRJICQSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.4682

PSA 53.53

MR 122.346

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.59898

PM7_Total_Energy_ev -4739.93269

PM7_Electronic_Energy_ev -40472.00829

PM7_Dipole_Debye 6.77966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.092

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 449.11

PM7_COSMO_Volue_cubic_ang 500.34

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.092

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -7.4585

PM7_Electronigativity_ev 7.4585

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 7.655046408421632

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

SMILES c1cc(c(cc1C=C2c3cc(c(cc3CC[NH2+]2)OCC)OCC)OCC)OCC

Canonical_SMILES CCOc1cc(ccc1OCC)/C=C/1[NH2+]CCc2c1cc(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/p+1/fC24H32NO4/h25H/q+1

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/p+1/b20-13-

AuxInfo 1/1/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/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates DB06751_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p7_t0.sdf

Formula	C₂₄H₃₂NO₄
MW	398.52
InChIKey	OMFNSKIUKYOYRG-DRJICQSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.4682
PSA	53.53
MR	122.346
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.59898
PM7_Total_Energy_ev	-4739.93269
PM7_Electronic_Energy_ev	-40472.00829
PM7_Dipole_Debye	6.77966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.092
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	449.11
PM7_COSMO_Volue_cubic_ang	500.34
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.092
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-7.4585
PM7_Electronigativity_ev	7.4585
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	7.655046408421632
OPENEYE_Name	(1~{Z})-1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-3,4-dihydro-2~{H}-isoquinolin-2-ium
SMILES	c1cc(c(cc1C=C2c3cc(c(cc3CC[NH2+]2)OCC)OCC)OCC)OCC
Canonical_SMILES	CCOc1cc(ccc1OCC)/C=C/1[NH2+]CCc2c1cc(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/p+1/fC24H32NO4/h25H/q+1
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/p+1/b20-13-
AuxInfo	1/1/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/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	DB06751_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06751_p7_t0.sdf