CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI611 (148)

Formula C₂₅H₂₁N₃O₂

MW 395.46

InChIKey PEWFNMCLKSQIOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.1817

PSA 49.17

MR 118.808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.96803

PM7_Total_Energy_ev -4500.46716

PM7_Electronic_Energy_ev -39114.20627

PM7_Dipole_Debye 3.05911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 397.16

PM7_COSMO_Volue_cubic_ang 470.71

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 3.3064445203607544

OPENEYE_Name 1-benzyl-7,8-dimethoxy-3-phenyl-pyrazolo[5,4-c]isoquinoline

SMILES c1ccc(cc1)Cc2c3c4cc(c(cc4cnc3n(n2)c5ccccc5)OC)OC

Canonical_SMILES COc1cc2cnc3c(c2cc1OC)c(Cc1ccccc1)nn3c1ccccc1

InChI 1/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3

InChI_3D 1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3

AuxInfo 1/0/N:23,24,1,2,3,4,5,6,7,8,9,10,25,11,12,13,17,14,18,15,21,19,20,16,22,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11s13;d12s14;s15;d7s8;d9s10;s11;s12d19;s16;d16;;;s17s21;d13s22;d21;s18s22s27;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;/rC:.14,5.4864,0;7.1665,1.0419,0;1.1183,5.6941,0;-.1748,4.5372,0;6.4971,.299,0;6.8634,1.9948,0;1.7885,4.9449,0;.4954,3.7881,0;5.5145,.5112,0;5.8809,2.2071,0;.8679,-.4978,0;.8679,1.5134,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;1.4805,3.9881,0;5.2015,1.4663,0;;0,1.0056,0;2.814,2.4976,0;3.4726,1.0054,0;-1.5129,-1.8772,0;-1.732,1.0006,0;2.1472,3.2429,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;-1.5143,-.8772,0;-.8675,1.5031,0;-.1934,5.8591,0;7.6553,.9363,0;1.2736,6.1693,0;-.6643,4.4356,0;6.6507,-.1769,0;7.1997,2.3648,0;2.2776,5.0488,0;.338,3.3135,0;5.1798,.1398,0;5.7294,2.6836,0;.8677,-.9978,0;.8679,2.0134,0;2.6037,-.9989,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates ChEBI611

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI611.sdf

Formula	C₂₅H₂₁N₃O₂
MW	395.46
InChIKey	PEWFNMCLKSQIOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.1817
PSA	49.17
MR	118.808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.96803
PM7_Total_Energy_ev	-4500.46716
PM7_Electronic_Energy_ev	-39114.20627
PM7_Dipole_Debye	3.05911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	397.16
PM7_COSMO_Volue_cubic_ang	470.71
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	3.3064445203607544
OPENEYE_Name	1-benzyl-7,8-dimethoxy-3-phenyl-pyrazolo[5,4-c]isoquinoline
SMILES	c1ccc(cc1)Cc2c3c4cc(c(cc4cnc3n(n2)c5ccccc5)OC)OC
Canonical_SMILES	COc1cc2cnc3c(c2cc1OC)c(Cc1ccccc1)nn3c1ccccc1
InChI	1/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3
InChI_3D	1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3
AuxInfo	1/0/N:23,24,1,2,3,4,5,6,7,8,9,10,25,11,12,13,17,14,18,15,21,19,20,16,22,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11s13;d12s14;s15;d7s8;d9s10;s11;s12d19;s16;d16;;;s17s21;d13s22;d21;s18s22s27;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;/rC:.14,5.4864,0;7.1665,1.0419,0;1.1183,5.6941,0;-.1748,4.5372,0;6.4971,.299,0;6.8634,1.9948,0;1.7885,4.9449,0;.4954,3.7881,0;5.5145,.5112,0;5.8809,2.2071,0;.8679,-.4978,0;.8679,1.5134,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;1.4805,3.9881,0;5.2015,1.4663,0;;0,1.0056,0;2.814,2.4976,0;3.4726,1.0054,0;-1.5129,-1.8772,0;-1.732,1.0006,0;2.1472,3.2429,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;-1.5143,-.8772,0;-.8675,1.5031,0;-.1934,5.8591,0;7.6553,.9363,0;1.2736,6.1693,0;-.6643,4.4356,0;6.6507,-.1769,0;7.1997,2.3648,0;2.2776,5.0488,0;.338,3.3135,0;5.1798,.1398,0;5.7294,2.6836,0;.8677,-.9978,0;.8679,2.0134,0;2.6037,-.9989,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	ChEBI611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI611.sdf