CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16249_p0 (12947)

Formula C₂₄H₂₈ClN₃O

MW 409.96

InChIKey VEVMYTDOWUQLGI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 6.5682

PSA 57.18

MR 122.785

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.01868

PM7_Total_Energy_ev -4446.75729

PM7_Electronic_Energy_ev -39421.17785

PM7_Dipole_Debye 5.26105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 430.64

PM7_COSMO_Volue_cubic_ang 503.34

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 3.146479619755858

OPENEYE_Name 6-[(~{tert}-butylamino)methyl]-8-[(7-chloro-4-quinolyl)amino]tetralin-5-ol

SMILES c1cc(cc2c1c(ccn2)Nc3cc(c(c4c3CCCC4)O)CNC(C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2Nc1cc(CNC(C)(C)C)c(c2c1CCCC2)O

InChI 1/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)/f/h28H

InChI_3D 1S/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)

AuxInfo 1/1/N:20,21,22,18,19,16,17,2,1,3,6,4,5,23,10,15,8,9,7,12,11,13,14,24,29,25,27,26,28/E:(1,2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;;s8;d4;s5s7;s3d7;s4d8;d9s10;s2d5;s8;s9;s16;s17s18;;;;s10;s20s21s22;s6d11;s12s13;s23s24;s14;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;/rC:.8707,-.4993,0;;3.4805,-.0073,0;4.9767,-1.8905,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.1002,-3.3903,0;4.9692,-3.8966,0;5.845,-2.398,0;1.7414,1.0089,0;2.6039,-.5053,0;4.109,-2.3887,0;5.8455,-3.4035,0;0,1.0089,0;3.2322,-3.8869,0;4.97,-4.8995,0;3.2254,-4.8918,0;4.0943,-5.3981,0;9.3091,-2.4061,0;8.9463,-1.0393,0;7.9422,-2.7689,0;6.7122,-1.9,0;8.4442,-1.9041,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.5794,-1.4021,0;6.7089,-3.9081,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;4.9786,-1.3906,0;.8707,2.0185,0;3.9191,1.2491,0;2.7393,-3.9709,0;3.0635,-3.4162,0;5.4626,-4.8133,0;5.1393,-5.3699,0;3.0521,-5.3608,0;2.7335,-4.8021,0;4.4137,-5.7828,0;3.7712,-5.7796,0;9.058,-2.8386,0;9.5601,-1.9737,0;9.7415,-2.6572,0;9.3787,-1.2903,0;8.5138,-.7882,0;9.1973,-.6068,0;8.3746,-3.02,0;7.5097,-2.5179,0;7.6911,-3.2014,0;6.4632,-1.4664,0;6.9611,-2.3336,0;2.1639,-1.7529,0;7.5805,-.9021,0;6.7063,-4.408,0;

Duplicates DB16249_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p0.sdf

Formula	C₂₄H₂₈ClN₃O
MW	409.96
InChIKey	VEVMYTDOWUQLGI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	6.5682
PSA	57.18
MR	122.785
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.01868
PM7_Total_Energy_ev	-4446.75729
PM7_Electronic_Energy_ev	-39421.17785
PM7_Dipole_Debye	5.26105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	430.64
PM7_COSMO_Volue_cubic_ang	503.34
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	3.146479619755858
OPENEYE_Name	6-[(~{tert}-butylamino)methyl]-8-[(7-chloro-4-quinolyl)amino]tetralin-5-ol
SMILES	c1cc(cc2c1c(ccn2)Nc3cc(c(c4c3CCCC4)O)CNC(C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2Nc1cc(CNC(C)(C)C)c(c2c1CCCC2)O
InChI	1/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)/f/h28H
InChI_3D	1S/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)
AuxInfo	1/1/N:20,21,22,18,19,16,17,2,1,3,6,4,5,23,10,15,8,9,7,12,11,13,14,24,29,25,27,26,28/E:(1,2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;;s8;d4;s5s7;s3d7;s4d8;d9s10;s2d5;s8;s9;s16;s17s18;;;;s10;s20s21s22;s6d11;s12s13;s23s24;s14;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;/rC:.8707,-.4993,0;;3.4805,-.0073,0;4.9767,-1.8905,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.1002,-3.3903,0;4.9692,-3.8966,0;5.845,-2.398,0;1.7414,1.0089,0;2.6039,-.5053,0;4.109,-2.3887,0;5.8455,-3.4035,0;0,1.0089,0;3.2322,-3.8869,0;4.97,-4.8995,0;3.2254,-4.8918,0;4.0943,-5.3981,0;9.3091,-2.4061,0;8.9463,-1.0393,0;7.9422,-2.7689,0;6.7122,-1.9,0;8.4442,-1.9041,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.5794,-1.4021,0;6.7089,-3.9081,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;4.9786,-1.3906,0;.8707,2.0185,0;3.9191,1.2491,0;2.7393,-3.9709,0;3.0635,-3.4162,0;5.4626,-4.8133,0;5.1393,-5.3699,0;3.0521,-5.3608,0;2.7335,-4.8021,0;4.4137,-5.7828,0;3.7712,-5.7796,0;9.058,-2.8386,0;9.5601,-1.9737,0;9.7415,-2.6572,0;9.3787,-1.2903,0;8.5138,-.7882,0;9.1973,-.6068,0;8.3746,-3.02,0;7.5097,-2.5179,0;7.6911,-3.2014,0;6.4632,-1.4664,0;6.9611,-2.3336,0;2.1639,-1.7529,0;7.5805,-.9021,0;6.7063,-4.408,0;
Duplicates	DB16249_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p0.sdf