CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106521_p7 (6885)

Formula C₂₉H₃₁N₂O₃

MW 455.58

InChIKey PHOYZGLRYUFZJM-RCBXBPJDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

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 6.1

logP 5.0735

PSA 56.47

MR 140.781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.85831

PM7_Total_Energy_ev -5231.27985

PM7_Electronic_Energy_ev -49521.97763

PM7_Dipole_Debye 18.48484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev -4.223

PM7_COSMO_Area_square_ang 466.25

PM7_COSMO_Volue_cubic_ang 571.36

PM7_Electron_Affinity_ev 4.223

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 6.296

PM7_Global_Hardness_ev 3.148

PM7_Global_Softness_ev 0.3176620076238882

PM7_Chemical_Potential_ev -7.371

PM7_Electronigativity_ev 7.371

PM7_Back_Donation_Energy_ev -0.787

PM7_Electrophilicity_ev 8.629549078780178

OPENEYE_Name 6-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3,4-dihydro-2~{H}-pyrimido[2,1-a]isoquinolin-1-ium

SMILES c1ccc2c(c1)C=C(N3C2=[NH+]CCC3)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3=[NH]CCCn23)cc(c1OC)OC

InChI 1/C29H30N2O3/c1-32-26-17-21(18-27(33-2)28(26)34-3)10-9-20-11-13-22(14-12-20)25-19-23-7-4-5-8-24(23)29-30-15-6-16-31(25)29/h4-5,7-8,11-14,17-19H,6,9-10,15-16H2,1-3H3/p+1/fC29H31N2O3/h30H/q+1

InChI_3D 1S/C29H31N2O3/c1-32-26-17-21(18-27(33-2)28(26)34-3)10-9-20-11-13-22(14-12-20)25-19-23-7-4-5-8-24(23)29-30-15-6-16-31(25)29/h4-5,7-8,11-14,17-19,30H,6,9-10,15-16H2,1-3H3

AuxInfo 1/1/N:25,26,27,1,2,22,3,4,28,29,7,8,5,6,23,24,9,10,19,14,15,11,12,13,20,16,17,18,21,30,31,32,33,34/E:(1,2)(11,12)(13,14)(17,18)(26,27)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;s7d8;d9s10;s9;d10;d16s17;s12;s11d19;s13;;s22;s22;;;;s14;s15s28;d21s23;s20s21s24;s16s25;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;3.4113,4.1112,0;4.9102,3.2373,0;3.9176,4.9796,0;5.4165,4.1057,0;5.9348,8.4397,0;7.4337,7.5659,0;3.9102,3.2444,0;1.5098,.8605,0;2.0078,-.0133,0;4.9227,4.9812,0;6.4336,7.573,0;6.441,9.3081,0;7.9399,8.4343,0;7.4462,9.3098,0;2.0203,1.7335,0;3.0288,1.7326,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;4.9421,10.176,0;9.4461,9.2895,0;7.4535,11.0418,0;5.4264,5.8452,0;5.93,6.7091,0;3.5212,-.8973,0;3.5288,.8513,0;5.9421,10.1747,0;8.9399,8.4271,0;7.9498,10.1737,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;2.9113,4.1125,0;5.1577,2.8029,0;3.6681,5.4129,0;5.9164,4.1021,0;5.4348,8.4411,0;7.6812,7.1314,0;1.7717,2.1673,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;4.9415,9.676,0;4.9428,10.676,0;4.4421,10.1766,0;9.0149,9.5426,0;9.8773,9.0364,0;9.6992,9.7207,0;7.0194,10.7936,0;7.8875,11.29,0;7.2053,11.4759,0;4.9944,6.097,0;5.8583,5.5933,0;6.362,6.4572,0;5.498,6.9609,0;3.2694,-1.3293,0;

Duplicates CHEMBL106521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106521_p7.sdf

Formula	C₂₉H₃₁N₂O₃
MW	455.58
InChIKey	PHOYZGLRYUFZJM-RCBXBPJDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
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	6.1
logP	5.0735
PSA	56.47
MR	140.781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.85831
PM7_Total_Energy_ev	-5231.27985
PM7_Electronic_Energy_ev	-49521.97763
PM7_Dipole_Debye	18.48484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	-4.223
PM7_COSMO_Area_square_ang	466.25
PM7_COSMO_Volue_cubic_ang	571.36
PM7_Electron_Affinity_ev	4.223
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	6.296
PM7_Global_Hardness_ev	3.148
PM7_Global_Softness_ev	0.3176620076238882
PM7_Chemical_Potential_ev	-7.371
PM7_Electronigativity_ev	7.371
PM7_Back_Donation_Energy_ev	-0.787
PM7_Electrophilicity_ev	8.629549078780178
OPENEYE_Name	6-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-3,4-dihydro-2~{H}-pyrimido[2,1-a]isoquinolin-1-ium
SMILES	c1ccc2c(c1)C=C(N3C2=[NH+]CCC3)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3=[NH]CCCn23)cc(c1OC)OC
InChI	1/C29H30N2O3/c1-32-26-17-21(18-27(33-2)28(26)34-3)10-9-20-11-13-22(14-12-20)25-19-23-7-4-5-8-24(23)29-30-15-6-16-31(25)29/h4-5,7-8,11-14,17-19H,6,9-10,15-16H2,1-3H3/p+1/fC29H31N2O3/h30H/q+1
InChI_3D	1S/C29H31N2O3/c1-32-26-17-21(18-27(33-2)28(26)34-3)10-9-20-11-13-22(14-12-20)25-19-23-7-4-5-8-24(23)29-30-15-6-16-31(25)29/h4-5,7-8,11-14,17-19,30H,6,9-10,15-16H2,1-3H3
AuxInfo	1/1/N:25,26,27,1,2,22,3,4,28,29,7,8,5,6,23,24,9,10,19,14,15,11,12,13,20,16,17,18,21,30,31,32,33,34/E:(1,2)(11,12)(13,14)(17,18)(26,27)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;s7d8;d9s10;s9;d10;d16s17;s12;s11d19;s13;;s22;s22;;;;s14;s15s28;d21s23;s20s21s24;s16s25;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;3.4113,4.1112,0;4.9102,3.2373,0;3.9176,4.9796,0;5.4165,4.1057,0;5.9348,8.4397,0;7.4337,7.5659,0;3.9102,3.2444,0;1.5098,.8605,0;2.0078,-.0133,0;4.9227,4.9812,0;6.4336,7.573,0;6.441,9.3081,0;7.9399,8.4343,0;7.4462,9.3098,0;2.0203,1.7335,0;3.0288,1.7326,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;4.9421,10.176,0;9.4461,9.2895,0;7.4535,11.0418,0;5.4264,5.8452,0;5.93,6.7091,0;3.5212,-.8973,0;3.5288,.8513,0;5.9421,10.1747,0;8.9399,8.4271,0;7.9498,10.1737,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;2.9113,4.1125,0;5.1577,2.8029,0;3.6681,5.4129,0;5.9164,4.1021,0;5.4348,8.4411,0;7.6812,7.1314,0;1.7717,2.1673,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;4.9415,9.676,0;4.9428,10.676,0;4.4421,10.1766,0;9.0149,9.5426,0;9.8773,9.0364,0;9.6992,9.7207,0;7.0194,10.7936,0;7.8875,11.29,0;7.2053,11.4759,0;4.9944,6.097,0;5.8583,5.5933,0;6.362,6.4572,0;5.498,6.9609,0;3.2694,-1.3293,0;
Duplicates	CHEMBL106521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106521_p7.sdf