CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104631_p0 (4816)

Formula C₃₁H₃₄N₂O₃

MW 482.62

InChIKey XCDBEFAFOMNDFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 6.91

logP 5.4954

PSA 44.98

MR 149.172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.04328

PM7_Total_Energy_ev -5523.51721

PM7_Electronic_Energy_ev -56494.33851

PM7_Dipole_Debye 6.24811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.877

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 461.37

PM7_COSMO_Volue_cubic_ang 623.55

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 7.877

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -3.968

PM7_Electronigativity_ev 3.968

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 2.013945254540803

OPENEYE_Name 3,3-dimethyl-6-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-2,4-dihydropyrimido[2,1-a]isoquinoline

SMILES c1ccc2c(c1)C=C(N3C2=NCC(C3)(C)C)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3=NCC(Cn23)(C)C)cc(c1OC)OC

InChI 1/C31H34N2O3/c1-31(2)19-32-30-25-9-7-6-8-24(25)18-26(33(30)20-31)23-14-12-21(13-15-23)10-11-22-16-27(34-3)29(36-5)28(17-22)35-4/h6-9,12-18H,10-11,19-20H2,1-5H3

InChI_3D 1S/C31H34N2O3/c1-31(2)19-32-30-25-9-7-6-8-24(25)18-26(33(30)20-31)23-14-12-21(13-15-23)10-11-22-16-27(34-3)29(36-5)28(17-22)35-4/h6-9,12-18H,10-11,19-20H2,1-5H3

AuxInfo 1/0/N:25,26,27,28,29,1,2,3,4,30,31,7,8,5,6,9,10,19,22,23,14,15,11,12,13,20,16,17,18,21,24,32,33,34,35,36/E:(1,2)(3,4)(12,13)(14,15)(16,17)(27,28)(34,35)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;s7d8;d9s10;s9;d10;d16s17;s12;s11d19;s13;;;s22s23;s24;s24;;;;s14;s15s30;d21s22;s20s21s23;s16s27;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/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;4.5328,-.9029,0;4.5383,.8534,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;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;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;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;

Duplicates CHEMBL104631_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104631_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104631_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104631_p0.sdf

Formula	C₃₁H₃₄N₂O₃
MW	482.62
InChIKey	XCDBEFAFOMNDFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	6.91
logP	5.4954
PSA	44.98
MR	149.172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.04328
PM7_Total_Energy_ev	-5523.51721
PM7_Electronic_Energy_ev	-56494.33851
PM7_Dipole_Debye	6.24811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.877
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	461.37
PM7_COSMO_Volue_cubic_ang	623.55
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	7.877
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-3.968
PM7_Electronigativity_ev	3.968
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	2.013945254540803
OPENEYE_Name	3,3-dimethyl-6-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-2,4-dihydropyrimido[2,1-a]isoquinoline
SMILES	c1ccc2c(c1)C=C(N3C2=NCC(C3)(C)C)c4ccc(cc4)CCc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3=NCC(Cn23)(C)C)cc(c1OC)OC
InChI	1/C31H34N2O3/c1-31(2)19-32-30-25-9-7-6-8-24(25)18-26(33(30)20-31)23-14-12-21(13-15-23)10-11-22-16-27(34-3)29(36-5)28(17-22)35-4/h6-9,12-18H,10-11,19-20H2,1-5H3
InChI_3D	1S/C31H34N2O3/c1-31(2)19-32-30-25-9-7-6-8-24(25)18-26(33(30)20-31)23-14-12-21(13-15-23)10-11-22-16-27(34-3)29(36-5)28(17-22)35-4/h6-9,12-18H,10-11,19-20H2,1-5H3
AuxInfo	1/0/N:25,26,27,28,29,1,2,3,4,30,31,7,8,5,6,9,10,19,22,23,14,15,11,12,13,20,16,17,18,21,24,32,33,34,35,36/E:(1,2)(3,4)(12,13)(14,15)(16,17)(27,28)(34,35)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;s5d6;d3;d4s12;s7d8;d9s10;s9;d10;d16s17;s12;s11d19;s13;;;s22s23;s24;s24;;;;s14;s15s30;d21s22;s20s21s23;s16s27;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/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;4.5328,-.9029,0;4.5383,.8534,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;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;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;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;
Duplicates	CHEMBL104631_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104631_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104631_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104631_p0.sdf