CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189531_m1_p0 (103741)

Formula C₂₀H₂₄Cl₂N₄O

MW 407.34

InChIKey RONPMXQSZMYCGD-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.8807

PSA 50.28

MR 114.386

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.53902

PM7_Total_Energy_ev -4353.24601

PM7_Electronic_Energy_ev -35987.03116

PM7_Dipole_Debye 4.81267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 414.18

PM7_COSMO_Volue_cubic_ang 480.26

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 6.503

PM7_Global_Hardness_ev 3.2515

PM7_Global_Softness_ev 0.30755036137167463

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.812875

PM7_Electrophilicity_ev 3.7337007919421805

OPENEYE_Name ~{N}'-(2-chloroethyl)-~{N}-(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-10-yl)-~{N}'-ethyl-propane-1,3-diamine

SMILES c1cc(cc2c1c(c3c(n2)ccc(n3)OC)NCCCN(CC)CCCl)Cl

Canonical_SMILES ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC

InChI 1/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:13,14,16,15,3,1,2,4,20,17,18,19,5,11,6,7,8,12,10,9,27,26,23,21,22,24,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s7;s6d9;s3d5;s4;;;;s13;s15;s15;;s19;d7s8;s9d12;s10s17;s16s18s19;s12s14;s11;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-.8743,1.5146,0;-4.3479,-.4981,0;-.0004,1.0081,0;-5.2158,-.0003,0;-.8736,-.5016,0;-1.7423,1.0075,0;-3.4787,-.0003,0;-1.742,-.0006,0;-3.48,1.0053,0;-2.6146,1.512,0;;-5.2158,1.0053,0;2.5742,4.2759,0;-6.9478,1.0003,0;-.8899,4.2666,0;1.7068,4.7736,0;-1.7546,3.7643,0;-.0252,4.7689,0;.8368,6.2712,0;.8341,7.2712,0;-2.612,-.4992,0;-4.3479,1.5131,0;-2.6193,3.262,0;.8395,5.2712,0;-6.0833,1.5028,0;.8655,-.5009,0;.8315,8.2712,0;-.8752,2.0146,0;-4.3481,-.9981,0;.4328,1.2578,0;-5.6485,-.2509,0;-.8741,-1.0016,0;2.823,4.7096,0;2.3253,3.8422,0;3.0079,4.027,0;-7.1991,1.4326,0;-6.6966,.568,0;-7.3801,.749,0;-.6387,3.8343,0;-1.1411,4.699,0;1.458,4.3399,0;1.9557,5.2072,0;-2.0057,4.1967,0;-1.5034,3.332,0;-.2764,5.2013,0;.2259,4.3366,0;1.3368,6.2726,0;.3368,6.2699,0;1.3341,7.2726,0;.3341,7.2699,0;-3.053,3.5108,0;

Duplicates ChEBI189531_m1_p0;ChEBI189532_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p0.sdf

Formula	C₂₀H₂₄Cl₂N₄O
MW	407.34
InChIKey	RONPMXQSZMYCGD-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.8807
PSA	50.28
MR	114.386
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.53902
PM7_Total_Energy_ev	-4353.24601
PM7_Electronic_Energy_ev	-35987.03116
PM7_Dipole_Debye	4.81267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	414.18
PM7_COSMO_Volue_cubic_ang	480.26
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	6.503
PM7_Global_Hardness_ev	3.2515
PM7_Global_Softness_ev	0.30755036137167463
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.812875
PM7_Electrophilicity_ev	3.7337007919421805
OPENEYE_Name	~{N}'-(2-chloroethyl)-~{N}-(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-10-yl)-~{N}'-ethyl-propane-1,3-diamine
SMILES	c1cc(cc2c1c(c3c(n2)ccc(n3)OC)NCCCN(CC)CCCl)Cl
Canonical_SMILES	ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC
InChI	1/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:13,14,16,15,3,1,2,4,20,17,18,19,5,11,6,7,8,12,10,9,27,26,23,21,22,24,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s7;s6d9;s3d5;s4;;;;s13;s15;s15;;s19;d7s8;s9d12;s10s17;s16s18s19;s12s14;s11;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-.8743,1.5146,0;-4.3479,-.4981,0;-.0004,1.0081,0;-5.2158,-.0003,0;-.8736,-.5016,0;-1.7423,1.0075,0;-3.4787,-.0003,0;-1.742,-.0006,0;-3.48,1.0053,0;-2.6146,1.512,0;;-5.2158,1.0053,0;2.5742,4.2759,0;-6.9478,1.0003,0;-.8899,4.2666,0;1.7068,4.7736,0;-1.7546,3.7643,0;-.0252,4.7689,0;.8368,6.2712,0;.8341,7.2712,0;-2.612,-.4992,0;-4.3479,1.5131,0;-2.6193,3.262,0;.8395,5.2712,0;-6.0833,1.5028,0;.8655,-.5009,0;.8315,8.2712,0;-.8752,2.0146,0;-4.3481,-.9981,0;.4328,1.2578,0;-5.6485,-.2509,0;-.8741,-1.0016,0;2.823,4.7096,0;2.3253,3.8422,0;3.0079,4.027,0;-7.1991,1.4326,0;-6.6966,.568,0;-7.3801,.749,0;-.6387,3.8343,0;-1.1411,4.699,0;1.458,4.3399,0;1.9557,5.2072,0;-2.0057,4.1967,0;-1.5034,3.332,0;-.2764,5.2013,0;.2259,4.3366,0;1.3368,6.2726,0;.3368,6.2699,0;1.3341,7.2726,0;.3341,7.2699,0;-3.053,3.5108,0;
Duplicates	ChEBI189531_m1_p0;ChEBI189532_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189531_m1_p0.sdf