CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196834 (2539673)

Formula C₂₄H₂₄N₄

MW 368.48

InChIKey FNQPOGZJDHTELR-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 6.4966

PSA 49.84

MR 118.489

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.19372

PM7_Total_Energy_ev -4015.93148

PM7_Electronic_Energy_ev -33978.4566

PM7_Dipole_Debye 0.37608

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 412.24

PM7_COSMO_Volue_cubic_ang 465.92

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 3.201541397533764

OPENEYE_Name ~{N}2,~{N}3-bis(3,4-dimethylphenyl)quinoxaline-2,3-diamine

SMILES c1ccc2c(c1)nc(c(n2)Nc3ccc(c(c3)C)C)Nc4ccc(c(c4)C)C

Canonical_SMILES Cc1ccc(cc1C)Nc1nc2ccccc2nc1Nc1ccc(c(c1)C)C

InChI 1/C24H24N4/c1-15-9-11-19(13-17(15)3)25-23-24(26-20-12-10-16(2)18(4)14-20)28-22-8-6-5-7-21(22)27-23/h5-14H,1-4H3,(H,25,27)(H,26,28)/f/h25-26H

InChI_3D 1S/C24H24N4/c1-15-9-11-19(13-17(15)3)25-23-24(26-20-12-10-16(2)18(4)14-20)28-22-8-6-5-7-21(22)27-23/h5-14H,1-4H3,(H,25,27)(H,26,28)

AuxInfo 1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,9,10,11,12,13,14,17,18,15,16,19,20,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3;s4;s9d11;s10d12;d5;d6s15;s7d9;s8d10;;s19;s11;s12;s13;s14;s15d19;s16d20;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;0,-1.0057,0;3.4712,3.0151,0;3.473,-4.0164,0;.8679,.5078,0;.8679,-1.5035,0;3.4715,2.0099,0;3.4731,-3.0112,0;5.2065,2.0104,0;5.2081,-3.0114,0;4.3386,3.5128,0;4.3404,-4.514,0;5.2062,3.0156,0;5.208,-4.0166,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3407,-2.5036,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3383,4.5128,0;4.3403,-5.514,0;6.0714,3.5171,0;6.0732,-4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;3.0385,3.2656,0;3.0403,-4.267,0;.8679,1.0078,0;.8677,-2.0035,0;3.0378,1.7611,0;3.0394,-2.7624,0;5.6403,1.7618,0;5.6419,-2.7627,0;4.8383,4.513,0;3.8383,4.5127,0;4.3382,5.0128,0;4.8403,-5.5141,0;3.8403,-5.5139,0;4.3402,-6.014,0;5.8206,3.9496,0;6.3221,3.0845,0;6.504,3.7678,0;6.3239,-4.0853,0;5.8225,-4.9506,0;6.5058,-4.7686,0;4.7725,.2526,0;4.7738,-1.2537,0;

Duplicates CHEMBL5196834

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196834.sdf

Formula	C₂₄H₂₄N₄
MW	368.48
InChIKey	FNQPOGZJDHTELR-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	6.4966
PSA	49.84
MR	118.489
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.19372
PM7_Total_Energy_ev	-4015.93148
PM7_Electronic_Energy_ev	-33978.4566
PM7_Dipole_Debye	0.37608
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	412.24
PM7_COSMO_Volue_cubic_ang	465.92
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	3.201541397533764
OPENEYE_Name	~{N}2,~{N}3-bis(3,4-dimethylphenyl)quinoxaline-2,3-diamine
SMILES	c1ccc2c(c1)nc(c(n2)Nc3ccc(c(c3)C)C)Nc4ccc(c(c4)C)C
Canonical_SMILES	Cc1ccc(cc1C)Nc1nc2ccccc2nc1Nc1ccc(c(c1)C)C
InChI	1/C24H24N4/c1-15-9-11-19(13-17(15)3)25-23-24(26-20-12-10-16(2)18(4)14-20)28-22-8-6-5-7-21(22)27-23/h5-14H,1-4H3,(H,25,27)(H,26,28)/f/h25-26H
InChI_3D	1S/C24H24N4/c1-15-9-11-19(13-17(15)3)25-23-24(26-20-12-10-16(2)18(4)14-20)28-22-8-6-5-7-21(22)27-23/h5-14H,1-4H3,(H,25,27)(H,26,28)
AuxInfo	1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,9,10,11,12,13,14,17,18,15,16,19,20,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3;s4;s9d11;s10d12;d5;d6s15;s7d9;s8d10;;s19;s11;s12;s13;s14;s15d19;s16d20;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;0,-1.0057,0;3.4712,3.0151,0;3.473,-4.0164,0;.8679,.5078,0;.8679,-1.5035,0;3.4715,2.0099,0;3.4731,-3.0112,0;5.2065,2.0104,0;5.2081,-3.0114,0;4.3386,3.5128,0;4.3404,-4.514,0;5.2062,3.0156,0;5.208,-4.0166,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3407,-2.5036,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3383,4.5128,0;4.3403,-5.514,0;6.0714,3.5171,0;6.0732,-4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;3.0385,3.2656,0;3.0403,-4.267,0;.8679,1.0078,0;.8677,-2.0035,0;3.0378,1.7611,0;3.0394,-2.7624,0;5.6403,1.7618,0;5.6419,-2.7627,0;4.8383,4.513,0;3.8383,4.5127,0;4.3382,5.0128,0;4.8403,-5.5141,0;3.8403,-5.5139,0;4.3402,-6.014,0;5.8206,3.9496,0;6.3221,3.0845,0;6.504,3.7678,0;6.3239,-4.0853,0;5.8225,-4.9506,0;6.5058,-4.7686,0;4.7725,.2526,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5196834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196834.sdf