CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01103_s0_p0 (1290)

Formula C₂₃H₃₀ClN₃O

MW 399.96

InChIKey GPKJTRJOBQGKQK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.84

logP 6.0454

PSA 37.39

MR 121.409

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.81399

PM7_Total_Energy_ev -4349.84974

PM7_Electronic_Energy_ev -39286.73601

PM7_Dipole_Debye 6.8041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.05

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 418.39

PM7_COSMO_Volue_cubic_ang 514.57

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 8.05

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 3.5113958014097455

OPENEYE_Name (4~{R})-~{N}4-(6-chloro-2-methoxy-acridin-9-yl)-~{N}1,~{N}1-diethyl-pentane-1,4-diamine

SMILES c1cc(cc2c1c(c3cc(ccc3n2)OC)NC(C)CCCN(CC)CC)Cl

Canonical_SMILES CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC

InChI 1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1

AuxInfo 1/1/N:14,15,16,17,20,21,18,19,4,3,1,2,22,6,5,23,13,12,7,8,9,10,11,28,25,24,26,27/E:(1,2)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2s8;s6d7;s7d8;s3d5;s4d6;;;;;;s18;s14;s15;s18;s16s19;d9s10;s11s23;s20s21s22;s12s17;s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/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;-.546,5.4624,0;2.4493,7.2025,0;4.3279,2.5113,0;6.0824,1.5022,0;2.4586,3.7384,0;2.9609,2.8737,0;.454,5.4651,0;1.9517,6.3351,0;1.9563,4.6031,0;3.4632,2.009,0;2.6038,-1.5046,0;2.5985,1.5067,0;1.454,5.4678,0;6.0818,.5022,0;-.8653,-1.507,0;.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;-.5447,4.9624,0;-.5474,5.9624,0;-1.046,5.4611,0;2.0157,7.4513,0;2.883,6.9536,0;2.6982,7.6361,0;4.5791,2.079,0;4.7602,2.7625,0;4.0767,2.9437,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;2.8909,3.9895,0;2.0262,3.4872,0;3.3932,3.1249,0;2.5286,2.6225,0;.4526,5.9651,0;.4553,4.9651,0;2.3853,6.0863,0;1.518,6.584,0;2.3886,4.8542,0;1.5239,4.3519,0;3.7144,1.5767,0;2.1649,1.7555,0;

Duplicates DB01103_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01103_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01103_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01103_s0_p0.sdf

Formula	C₂₃H₃₀ClN₃O
MW	399.96
InChIKey	GPKJTRJOBQGKQK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.84
logP	6.0454
PSA	37.39
MR	121.409
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.81399
PM7_Total_Energy_ev	-4349.84974
PM7_Electronic_Energy_ev	-39286.73601
PM7_Dipole_Debye	6.8041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.05
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	418.39
PM7_COSMO_Volue_cubic_ang	514.57
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	8.05
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	3.5113958014097455
OPENEYE_Name	(4~{R})-~{N}4-(6-chloro-2-methoxy-acridin-9-yl)-~{N}1,~{N}1-diethyl-pentane-1,4-diamine
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)OC)NC(C)CCCN(CC)CC)Cl
Canonical_SMILES	CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC
InChI	1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1
AuxInfo	1/1/N:14,15,16,17,20,21,18,19,4,3,1,2,22,6,5,23,13,12,7,8,9,10,11,28,25,24,26,27/E:(1,2)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2s8;s6d7;s7d8;s3d5;s4d6;;;;;;s18;s14;s15;s18;s16s19;d9s10;s11s23;s20s21s22;s12s17;s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/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;-.546,5.4624,0;2.4493,7.2025,0;4.3279,2.5113,0;6.0824,1.5022,0;2.4586,3.7384,0;2.9609,2.8737,0;.454,5.4651,0;1.9517,6.3351,0;1.9563,4.6031,0;3.4632,2.009,0;2.6038,-1.5046,0;2.5985,1.5067,0;1.454,5.4678,0;6.0818,.5022,0;-.8653,-1.507,0;.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;-.5447,4.9624,0;-.5474,5.9624,0;-1.046,5.4611,0;2.0157,7.4513,0;2.883,6.9536,0;2.6982,7.6361,0;4.5791,2.079,0;4.7602,2.7625,0;4.0767,2.9437,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;2.8909,3.9895,0;2.0262,3.4872,0;3.3932,3.1249,0;2.5286,2.6225,0;.4526,5.9651,0;.4553,4.9651,0;2.3853,6.0863,0;1.518,6.584,0;2.3886,4.8542,0;1.5239,4.3519,0;3.7144,1.5767,0;2.1649,1.7555,0;
Duplicates	DB01103_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01103_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01103_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01103_s0_p0.sdf