CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21183_m1_p0 (7293)

Formula C₂₁H₂₅Cl₂N₃O

MW 406.35

InChIKey OIFINQAUHKZSBV-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.4857

PSA 37.39

MR 116.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.03754

PM7_Total_Energy_ev -4303.30514

PM7_Electronic_Energy_ev -35648.14735

PM7_Dipole_Debye 2.25605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -1.728

PM7_COSMO_Area_square_ang 421.51

PM7_COSMO_Volue_cubic_ang 482.51

PM7_Electron_Affinity_ev 1.728

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 3.8172318446453195

OPENEYE_Name ~{N}'-(2-chloroethyl)-~{N}-(6-chloro-2-methoxy-acridin-9-yl)-~{N}'-ethyl-propane-1,3-diamine

SMILES c1cc(cc2c1c(c3cc(ccc3n2)OC)NCCCN(CC)CCCl)Cl

Canonical_SMILES ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC

InChI 1/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:14,15,17,16,4,3,1,2,21,18,19,20,6,5,13,12,7,8,9,10,11,27,26,23,22,24,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2s8;s6d7;s7d8;s3d5;s4d6;;;;s14;s16;s16;;s20;d9s10;s11s18;s17s19s20;s12s15;s13;s21;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8679,.5079,0;4.3422,-1.5068,0;5.2158,-1.0053,0;;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;2.6012,.5067,0;5.2154,.0028,0;0,-1.0057,0;-2.6023,3.2428,0;6.0824,1.5022,0;.8618,3.2521,0;-1.7376,3.7451,0;1.7292,2.7544,0;-.0055,3.7497,0;-.8756,5.2474,0;-.8782,6.2474,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8729,4.2474,0;6.0818,.5022,0;-.8653,-1.507,0;-.8809,7.2474,0;.8679,1.0079,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;-2.8534,3.6752,0;-3.0346,2.9917,0;-2.3511,2.8105,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;.613,2.8184,0;1.1107,3.6857,0;-1.4864,3.3128,0;-1.9887,4.1775,0;1.978,3.1881,0;1.4803,2.3207,0;.2433,4.1834,0;-.2544,3.3161,0;-1.3756,5.2461,0;-.3756,5.2488,0;-1.3782,6.2461,0;-.3783,6.2488,0;3.0289,2.5078,0;

Duplicates ChEBI21183_m1_p0;ChEBI37594_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21183_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21183_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21183_m1_p0.sdf

Formula	C₂₁H₂₅Cl₂N₃O
MW	406.35
InChIKey	OIFINQAUHKZSBV-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.4857
PSA	37.39
MR	116.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.03754
PM7_Total_Energy_ev	-4303.30514
PM7_Electronic_Energy_ev	-35648.14735
PM7_Dipole_Debye	2.25605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-1.728
PM7_COSMO_Area_square_ang	421.51
PM7_COSMO_Volue_cubic_ang	482.51
PM7_Electron_Affinity_ev	1.728
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	3.8172318446453195
OPENEYE_Name	~{N}'-(2-chloroethyl)-~{N}-(6-chloro-2-methoxy-acridin-9-yl)-~{N}'-ethyl-propane-1,3-diamine
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)OC)NCCCN(CC)CCCl)Cl
Canonical_SMILES	ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC
InChI	1/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:14,15,17,16,4,3,1,2,21,18,19,20,6,5,13,12,7,8,9,10,11,27,26,23,22,24,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2s8;s6d7;s7d8;s3d5;s4d6;;;;s14;s16;s16;;s20;d9s10;s11s18;s17s19s20;s12s15;s13;s21;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8679,.5079,0;4.3422,-1.5068,0;5.2158,-1.0053,0;;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;2.6012,.5067,0;5.2154,.0028,0;0,-1.0057,0;-2.6023,3.2428,0;6.0824,1.5022,0;.8618,3.2521,0;-1.7376,3.7451,0;1.7292,2.7544,0;-.0055,3.7497,0;-.8756,5.2474,0;-.8782,6.2474,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8729,4.2474,0;6.0818,.5022,0;-.8653,-1.507,0;-.8809,7.2474,0;.8679,1.0079,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;-2.8534,3.6752,0;-3.0346,2.9917,0;-2.3511,2.8105,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;.613,2.8184,0;1.1107,3.6857,0;-1.4864,3.3128,0;-1.9887,4.1775,0;1.978,3.1881,0;1.4803,2.3207,0;.2433,4.1834,0;-.2544,3.3161,0;-1.3756,5.2461,0;-.3756,5.2488,0;-1.3782,6.2461,0;-.3783,6.2488,0;3.0289,2.5078,0;
Duplicates	ChEBI21183_m1_p0;ChEBI37594_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21183_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21183_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21183_m1_p0.sdf