CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106986 (7417)

Formula C₂₄H₂₀N₄

MW 364.45

InChIKey CYSDHZJPDQKSJB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.3013

PSA 42.74

MR 114.971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.56783

PM7_Total_Energy_ev -3960.33105

PM7_Electronic_Energy_ev -32007.10459

PM7_Dipole_Debye 4.59492

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.919

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 402.62

PM7_COSMO_Volue_cubic_ang 443.36

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 7.919

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 2.856315023068051

OPENEYE_Name 2-phenyl-~{N}-(2-phenylethyl)pyrazolo[3,4-c]quinolin-4-amine

SMILES c1ccc(cc1)CCNc2c3c(cn(n3)c4ccccc4)c5ccccc5n2

Canonical_SMILES c1ccc(cc1)CCNc1nc2ccccc2c2c1nn(c2)c1ccccc1

InChI 1/C24H20N4/c1-3-9-18(10-4-1)15-16-25-24-23-21(20-13-7-8-14-22(20)26-24)17-28(27-23)19-11-5-2-6-12-19/h1-14,17H,15-16H2,(H,25,26)/f/h25H

InChI_3D 1S/C24H20N4/c1-3-9-18(10-4-1)15-16-25-24-23-21(20-13-7-8-14-22(20)26-24)17-28(27-23)19-11-5-2-6-12-19/h1-14,17H,15-16H2,(H,25,26)

AuxInfo 1/1/N:1,2,4,5,7,8,3,6,10,11,13,14,9,12,23,24,15,18,21,16,17,19,20,22,28,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;d9;d15s16;d10s11;d12s16;s17;d13s14;s20;s18;s23;s19d22;d20;s15s21s26;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s28;/rC:8.6793,2.0091,0;5.3306,5.2021,0;0,1.0056,0;8.6825,1.0091,0;7.8145,2.5114,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;7.8122,.5062,0;6.9442,2.0085,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;6.9386,1.0034,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;6.0727,.5031,0;5.2069,.0028,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;9.1122,2.2593,0;5.5819,5.6344,0;-.4337,1.2543,0;9.116,.7599,0;7.8151,3.0114,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;7.8138,.0062,0;6.5118,2.2596,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;6.3229,.0701,0;5.8226,.936,0;5.457,-.4302,0;4.9567,.4357,0;4.3412,-.9975,0;

Duplicates CHEMBL106986

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106986.sdf

Formula	C₂₄H₂₀N₄
MW	364.45
InChIKey	CYSDHZJPDQKSJB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.3013
PSA	42.74
MR	114.971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.56783
PM7_Total_Energy_ev	-3960.33105
PM7_Electronic_Energy_ev	-32007.10459
PM7_Dipole_Debye	4.59492
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.919
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	402.62
PM7_COSMO_Volue_cubic_ang	443.36
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	7.919
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	2.856315023068051
OPENEYE_Name	2-phenyl-~{N}-(2-phenylethyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc(cc1)CCNc2c3c(cn(n3)c4ccccc4)c5ccccc5n2
Canonical_SMILES	c1ccc(cc1)CCNc1nc2ccccc2c2c1nn(c2)c1ccccc1
InChI	1/C24H20N4/c1-3-9-18(10-4-1)15-16-25-24-23-21(20-13-7-8-14-22(20)26-24)17-28(27-23)19-11-5-2-6-12-19/h1-14,17H,15-16H2,(H,25,26)/f/h25H
InChI_3D	1S/C24H20N4/c1-3-9-18(10-4-1)15-16-25-24-23-21(20-13-7-8-14-22(20)26-24)17-28(27-23)19-11-5-2-6-12-19/h1-14,17H,15-16H2,(H,25,26)
AuxInfo	1/1/N:1,2,4,5,7,8,3,6,10,11,13,14,9,12,23,24,15,18,21,16,17,19,20,22,28,25,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;d9;d15s16;d10s11;d12s16;s17;d13s14;s20;s18;s23;s19d22;d20;s15s21s26;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s28;/rC:8.6793,2.0091,0;5.3306,5.2021,0;0,1.0056,0;8.6825,1.0091,0;7.8145,2.5114,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;7.8122,.5062,0;6.9442,2.0085,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;6.9386,1.0034,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;6.0727,.5031,0;5.2069,.0028,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;9.1122,2.2593,0;5.5819,5.6344,0;-.4337,1.2543,0;9.116,.7599,0;7.8151,3.0114,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;7.8138,.0062,0;6.5118,2.2596,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;6.3229,.0701,0;5.8226,.936,0;5.457,-.4302,0;4.9567,.4357,0;4.3412,-.9975,0;
Duplicates	CHEMBL106986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106986.sdf