CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112245_p0 (13409)

Formula C₂₁H₂₄N₈O

MW 404.47

InChIKey LQDTVJCKGXASAK-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 3.4774

PSA 99.92

MR 118.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.58521

PM7_Total_Energy_ev -4685.02192

PM7_Electronic_Energy_ev -40867.54404

PM7_Dipole_Debye 3.29954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 407.79

PM7_COSMO_Volue_cubic_ang 491.78

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 3.230692476679735

OPENEYE_Name ~{N}3-[(~{E})-2-morpholinoethylazo]-~{N}1-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine

SMILES c1cc(cc(c1)NN=NCCN2CCOCC2)Nc3nccc(n3)c4cccnc4

Canonical_SMILES O1CCN(CC1)CC/N=N/Nc1cccc(c1)Nc1nccc(n1)c1cccnc1

InChI 1/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)/f/h25,27H

InChI_3D 1S/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,20,21,16,17,18,19,7,10,11,12,13,14,15,22,23,25,28,24,29,26,27,30/E:(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;;s3d10;s4d7;d5s7;s6s11;;;;s16;s17;;s20;d8s10;s9d15;d14s15;s20;w25;s16s17s21;s12s15;s13s26;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s28;s29;/rC:3.4599,2.9949,0;-.8675,.4975,0;;3.4657,1.9948,0;4.329,3.5,0;1.7286,-1.0037,0;5.2008,1.9999,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;4.3317,1.4948,0;5.2038,3.0051,0;1.7328,-.0038,0;3.4679,-.0064,0;11.266,2.5251,0;10.4028,1.0201,0;12.138,2.025,0;11.2748,.52,0;8.6679,3.0151,0;9.5354,2.5176,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;7.8005,3.5126,0;6.9359,3.0101,0;10.4029,2.0201,0;4.3332,.4948,0;6.0684,3.5076,0;12.1468,1.0199,0;3.0258,3.243,0;-1.3001,.2469,0;0,-.5,0;3.0334,1.7436,0;4.3261,4,0;1.2949,-1.2525,0;5.6338,1.7499,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;10.9428,2.9066,0;11.5859,2.9094,0;10.2327,.5499,0;9.9104,1.1064,0;12.3067,2.4957,0;12.631,1.9416,0;11.5958,.1366,0;10.9538,.1367,0;8.4192,2.5813,0;8.9167,3.4488,0;9.7841,2.9513,0;9.2866,2.0839,0;4.7666,.2454,0;6.067,4.0076,0;

Duplicates CHEMBL112245_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p0.sdf

Formula	C₂₁H₂₄N₈O
MW	404.47
InChIKey	LQDTVJCKGXASAK-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	3.4774
PSA	99.92
MR	118.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.58521
PM7_Total_Energy_ev	-4685.02192
PM7_Electronic_Energy_ev	-40867.54404
PM7_Dipole_Debye	3.29954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	407.79
PM7_COSMO_Volue_cubic_ang	491.78
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	3.230692476679735
OPENEYE_Name	~{N}3-[(~{E})-2-morpholinoethylazo]-~{N}1-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cc(c1)NN=NCCN2CCOCC2)Nc3nccc(n3)c4cccnc4
Canonical_SMILES	O1CCN(CC1)CC/N=N/Nc1cccc(c1)Nc1nccc(n1)c1cccnc1
InChI	1/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)/f/h25,27H
InChI_3D	1S/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,20,21,16,17,18,19,7,10,11,12,13,14,15,22,23,25,28,24,29,26,27,30/E:(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;;s3d10;s4d7;d5s7;s6s11;;;;s16;s17;;s20;d8s10;s9d15;d14s15;s20;w25;s16s17s21;s12s15;s13s26;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s28;s29;/rC:3.4599,2.9949,0;-.8675,.4975,0;;3.4657,1.9948,0;4.329,3.5,0;1.7286,-1.0037,0;5.2008,1.9999,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;4.3317,1.4948,0;5.2038,3.0051,0;1.7328,-.0038,0;3.4679,-.0064,0;11.266,2.5251,0;10.4028,1.0201,0;12.138,2.025,0;11.2748,.52,0;8.6679,3.0151,0;9.5354,2.5176,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;7.8005,3.5126,0;6.9359,3.0101,0;10.4029,2.0201,0;4.3332,.4948,0;6.0684,3.5076,0;12.1468,1.0199,0;3.0258,3.243,0;-1.3001,.2469,0;0,-.5,0;3.0334,1.7436,0;4.3261,4,0;1.2949,-1.2525,0;5.6338,1.7499,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;10.9428,2.9066,0;11.5859,2.9094,0;10.2327,.5499,0;9.9104,1.1064,0;12.3067,2.4957,0;12.631,1.9416,0;11.5958,.1366,0;10.9538,.1367,0;8.4192,2.5813,0;8.9167,3.4488,0;9.7841,2.9513,0;9.2866,2.0839,0;4.7666,.2454,0;6.067,4.0076,0;
Duplicates	CHEMBL112245_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p0.sdf