CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3638_s0_p0 (1411)

Formula C₁₈H₂₆ClN₃

MW 319.88

InChIKey WHTVZRBIWZFKQO-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.8836

PSA 28.16

MR 97.4107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.03809

PM7_Total_Energy_ev -3387.27942

PM7_Electronic_Energy_ev -28008.15635

PM7_Dipole_Debye 7.0435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 340.07

PM7_COSMO_Volue_cubic_ang 418.87

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 2.8388509848982273

OPENEYE_Name (4~{R})-~{N}4-(7-chloro-4-quinolyl)-~{N}1,~{N}1-diethyl-pentane-1,4-diamine

SMILES c1cc(cc2c1c(ccn2)NC(C)CCCN(CC)CC)Cl

Canonical_SMILES CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC

InChI 1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1

AuxInfo 1/1/N:10,11,12,15,16,13,14,2,1,3,5,17,4,18,9,6,8,7,22,19,20,21/E:(1,2)(4,5)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;;;;s13;s10;s11;s13;s12s14;s5d7;s8s18;s15s16s17;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;-.5577,-5.4518,0;2.4326,-7.2006,0;4.3248,-2.5149,0;2.4519,-3.7366,0;2.9567,-2.8733,0;.4423,-5.4574,0;1.9374,-6.3318,0;1.9471,-4.5998,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;1.4423,-5.463,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;-.5549,-4.9519,0;-.5605,-5.9518,0;-1.0577,-5.4491,0;1.9982,-7.4482,0;2.867,-6.953,0;2.6802,-7.635,0;4.0724,-2.9465,0;4.5772,-2.0833,0;4.7564,-2.7673,0;2.8835,-3.989,0;2.0203,-3.4841,0;3.3883,-3.1257,0;2.5251,-2.6209,0;.4395,-5.9574,0;.4451,-4.9574,0;2.3718,-6.0842,0;1.503,-6.5794,0;1.5155,-4.3474,0;2.3787,-4.8522,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates ChEBI3638_s0_p0;ChEBI39254_p0;ChEBI48811_p0;ChEBI50178_m2_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3638_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3638_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3638_s0_p0.sdf

Formula	C₁₈H₂₆ClN₃
MW	319.88
InChIKey	WHTVZRBIWZFKQO-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.8836
PSA	28.16
MR	97.4107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.03809
PM7_Total_Energy_ev	-3387.27942
PM7_Electronic_Energy_ev	-28008.15635
PM7_Dipole_Debye	7.0435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	340.07
PM7_COSMO_Volue_cubic_ang	418.87
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	2.8388509848982273
OPENEYE_Name	(4~{R})-~{N}4-(7-chloro-4-quinolyl)-~{N}1,~{N}1-diethyl-pentane-1,4-diamine
SMILES	c1cc(cc2c1c(ccn2)NC(C)CCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC
InChI	1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1
AuxInfo	1/1/N:10,11,12,15,16,13,14,2,1,3,5,17,4,18,9,6,8,7,22,19,20,21/E:(1,2)(4,5)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4s6;s3d6;s2d4;;;;;s13;s10;s11;s13;s12s14;s5d7;s8s18;s15s16s17;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:.8707,-.4993,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;-.5577,-5.4518,0;2.4326,-7.2006,0;4.3248,-2.5149,0;2.4519,-3.7366,0;2.9567,-2.8733,0;.4423,-5.4574,0;1.9374,-6.3318,0;1.9471,-4.5998,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;1.4423,-5.463,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;-.5549,-4.9519,0;-.5605,-5.9518,0;-1.0577,-5.4491,0;1.9982,-7.4482,0;2.867,-6.953,0;2.6802,-7.635,0;4.0724,-2.9465,0;4.5772,-2.0833,0;4.7564,-2.7673,0;2.8835,-3.989,0;2.0203,-3.4841,0;3.3883,-3.1257,0;2.5251,-2.6209,0;.4395,-5.9574,0;.4451,-4.9574,0;2.3718,-6.0842,0;1.503,-6.5794,0;1.5155,-4.3474,0;2.3787,-4.8522,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	ChEBI3638_s0_p0;ChEBI39254_p0;ChEBI48811_p0;ChEBI50178_m2_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3638_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3638_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3638_s0_p0.sdf