CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181264 (96879)

Formula C₂₂H₂₅NO₅

MW 383.44

InChIKey XIULZVUCPFGLEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 3.2238

PSA 58.51

MR 112.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.54416

PM7_Total_Energy_ev -4699.43884

PM7_Electronic_Energy_ev -38491.92747

PM7_Dipole_Debye 0.56063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 401.52

PM7_COSMO_Volue_cubic_ang 464.49

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.505748132980005

OPENEYE_Name 6,7-dimethoxy-1-[(~{E})-2-(2,3,4-trimethoxyphenyl)vinyl]-3,4-dihydroisoquinoline

SMILES c1cc(c(c(c1C=CC2=NCCc3c2cc(c(c3)OC)OC)OC)OC)OC

Canonical_SMILES COc1cc2CCN=C(c2cc1OC)/C=C/c1ccc(c(c1OC)OC)OC

InChI 1/C22H25NO5/c1-24-18-9-7-14(21(27-4)22(18)28-5)6-8-17-16-13-20(26-3)19(25-2)12-15(16)10-11-23-17/h6-9,12-13H,10-11H2,1-5H3

InChI_3D 1S/C22H25NO5/c1-24-18-9-7-14(21(27-4)22(18)28-5)6-8-17-16-13-20(26-3)19(25-2)12-15(16)10-11-23-17/h6-9,12-13H,10-11H2,1-5H3/b8-6+

AuxInfo 1/0/N:18,20,19,21,22,14,1,15,2,16,17,4,3,6,7,5,13,8,10,9,11,12,23,24,26,25,27,28/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;d4s5;s2;s3;s4d9;d6;d8s11;s5;s6;s13w14;s7;s16;;;;;;d13s17;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:2.6219,4.5138,0;2.6205,5.5138,0;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;3.4858,4.01,0;1.7371,0,0;3.4918,6.0151,0;0,1.0089,0;;4.3571,4.5113,0;4.3645,5.5164,0;2.6125,1.5125,0;3.4829,3.01,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6235,7.5138,0;-.8705,2.5063,0;-.8638,-1.5013,0;5.8643,2.6296,0;5.2327,7.0151,0;3.4848,1.0014,0;3.4903,7.0151,0;-.8675,1.5063,0;-.8653,-.5013,0;5.8687,3.6296,0;5.2312,6.0151,0;2.1886,4.2644,0;2.1875,5.7638,0;.8707,2.0185,0;.8712,-.9993,0;3.9152,2.7587,0;2.1831,2.7638,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.3742,7.0804,0;2.8729,7.9472,0;2.1901,7.7632,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;5.3643,2.6318,0;6.3643,2.6274,0;5.8621,2.1296,0;4.7327,7.0159,0;5.7327,7.0144,0;5.2334,7.5151,0;

Duplicates ChEBI181264

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181264.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181264.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181264.sdf

Formula	C₂₂H₂₅NO₅
MW	383.44
InChIKey	XIULZVUCPFGLEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	3.2238
PSA	58.51
MR	112.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.54416
PM7_Total_Energy_ev	-4699.43884
PM7_Electronic_Energy_ev	-38491.92747
PM7_Dipole_Debye	0.56063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	401.52
PM7_COSMO_Volue_cubic_ang	464.49
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.505748132980005
OPENEYE_Name	6,7-dimethoxy-1-[(~{E})-2-(2,3,4-trimethoxyphenyl)vinyl]-3,4-dihydroisoquinoline
SMILES	c1cc(c(c(c1C=CC2=NCCc3c2cc(c(c3)OC)OC)OC)OC)OC
Canonical_SMILES	COc1cc2CCN=C(c2cc1OC)/C=C/c1ccc(c(c1OC)OC)OC
InChI	1/C22H25NO5/c1-24-18-9-7-14(21(27-4)22(18)28-5)6-8-17-16-13-20(26-3)19(25-2)12-15(16)10-11-23-17/h6-9,12-13H,10-11H2,1-5H3
InChI_3D	1S/C22H25NO5/c1-24-18-9-7-14(21(27-4)22(18)28-5)6-8-17-16-13-20(26-3)19(25-2)12-15(16)10-11-23-17/h6-9,12-13H,10-11H2,1-5H3/b8-6+
AuxInfo	1/0/N:18,20,19,21,22,14,1,15,2,16,17,4,3,6,7,5,13,8,10,9,11,12,23,24,26,25,27,28/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;d4s5;s2;s3;s4d9;d6;d8s11;s5;s6;s13w14;s7;s16;;;;;;d13s17;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:2.6219,4.5138,0;2.6205,5.5138,0;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;3.4858,4.01,0;1.7371,0,0;3.4918,6.0151,0;0,1.0089,0;;4.3571,4.5113,0;4.3645,5.5164,0;2.6125,1.5125,0;3.4829,3.01,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6235,7.5138,0;-.8705,2.5063,0;-.8638,-1.5013,0;5.8643,2.6296,0;5.2327,7.0151,0;3.4848,1.0014,0;3.4903,7.0151,0;-.8675,1.5063,0;-.8653,-.5013,0;5.8687,3.6296,0;5.2312,6.0151,0;2.1886,4.2644,0;2.1875,5.7638,0;.8707,2.0185,0;.8712,-.9993,0;3.9152,2.7587,0;2.1831,2.7638,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.3742,7.0804,0;2.8729,7.9472,0;2.1901,7.7632,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;5.3643,2.6318,0;6.3643,2.6274,0;5.8621,2.1296,0;4.7327,7.0159,0;5.7327,7.0144,0;5.2334,7.5151,0;
Duplicates	ChEBI181264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181264.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181264.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181264.sdf