CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07242_p0 (6644)

Formula C₁₈H₁₈Cl₂N₄O

MW 377.27

InChIKey XGUIMGJMQKZRGM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

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 2.5

logP 3.56678

PSA 61.06

MR 106.309

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.05824

PM7_Total_Energy_ev -4026.99369

PM7_Electronic_Energy_ev -32626.52467

PM7_Dipole_Debye 4.84152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 351.57

PM7_COSMO_Volue_cubic_ang 419.8

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.490166493236212

OPENEYE_Name (4~{R})-7,8-dichloro-1',9-dimethyl-1-oxo-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile

SMILES C(#N)C1c2c3ccc(c(c3n(c2C(=O)NC14CCN(CC4)C)C)Cl)Cl

Canonical_SMILES CN1CCC2(CC1)NC(=O)c1c([C@H]2C#N)c2ccc(c(c2n1C)Cl)Cl

InChI 1/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/f/h22H

InChI_3D 1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1

AuxInfo 1/1/N:18,17,2,3,11,12,13,14,1,4,15,7,5,8,6,9,10,16,24,25,19,21,22,20,23/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;d4;s3;s6d7;d5;s9;;;s11;s12;s1s5;s11s12s15;;;t1;s6s9s17;s10s16;s13s14s18;d10;s7;s8;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s21;/rC:;-.983,1.2391,0;-1.7023,1.9337,0;-.0217,1.5147,0;.8264,.9848,0;.2202,2.485,0;-1.4604,2.904,0;-.4991,3.1797,0;1.5924,1.6276,0;2.5321,1.2856,0;1.1736,-.9848,0;2.8794,-.684,0;1.3473,-1.9696,0;3.053,-1.6689,0;1,0,0;1.9397,-.342,0;1.7477,3.4028,0;2.4606,-3.2964,0;-1,0,0;1.2178,2.5548,0;2.7057,.3008,0;2.287,-2.3116,0;3.2981,1.9284,0;-2.1797,3.5987,0;-.2572,4.15,0;-1.1039,.7539,0;-2.1829,1.7959,0;.7038,-1.1558,0;.9236,-.5518,0;2.9662,-.1916,0;3.3794,-.684,0;1.2605,-2.462,0;.8473,-1.9696,0;3.5229,-1.4978,0;3.303,-2.1019,0;.9132,-.4924,0;1.3237,3.6678,0;2.1717,3.1379,0;2.0127,3.8268,0;2.953,-3.2096,0;1.9682,-3.3833,0;2.5474,-3.7889,0;3.1756,.1298,0;

Duplicates DB07242_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p0.sdf

Formula	C₁₈H₁₈Cl₂N₄O
MW	377.27
InChIKey	XGUIMGJMQKZRGM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
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	2.5
logP	3.56678
PSA	61.06
MR	106.309
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.05824
PM7_Total_Energy_ev	-4026.99369
PM7_Electronic_Energy_ev	-32626.52467
PM7_Dipole_Debye	4.84152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	351.57
PM7_COSMO_Volue_cubic_ang	419.8
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.490166493236212
OPENEYE_Name	(4~{R})-7,8-dichloro-1',9-dimethyl-1-oxo-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILES	C(#N)C1c2c3ccc(c(c3n(c2C(=O)NC14CCN(CC4)C)C)Cl)Cl
Canonical_SMILES	CN1CCC2(CC1)NC(=O)c1c([C@H]2C#N)c2ccc(c(c2n1C)Cl)Cl
InChI	1/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/f/h22H
InChI_3D	1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
AuxInfo	1/1/N:18,17,2,3,11,12,13,14,1,4,15,7,5,8,6,9,10,16,24,25,19,21,22,20,23/E:(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;d4;s3;s6d7;d5;s9;;;s11;s12;s1s5;s11s12s15;;;t1;s6s9s17;s10s16;s13s14s18;d10;s7;s8;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s21;/rC:;-.983,1.2391,0;-1.7023,1.9337,0;-.0217,1.5147,0;.8264,.9848,0;.2202,2.485,0;-1.4604,2.904,0;-.4991,3.1797,0;1.5924,1.6276,0;2.5321,1.2856,0;1.1736,-.9848,0;2.8794,-.684,0;1.3473,-1.9696,0;3.053,-1.6689,0;1,0,0;1.9397,-.342,0;1.7477,3.4028,0;2.4606,-3.2964,0;-1,0,0;1.2178,2.5548,0;2.7057,.3008,0;2.287,-2.3116,0;3.2981,1.9284,0;-2.1797,3.5987,0;-.2572,4.15,0;-1.1039,.7539,0;-2.1829,1.7959,0;.7038,-1.1558,0;.9236,-.5518,0;2.9662,-.1916,0;3.3794,-.684,0;1.2605,-2.462,0;.8473,-1.9696,0;3.5229,-1.4978,0;3.303,-2.1019,0;.9132,-.4924,0;1.3237,3.6678,0;2.1717,3.1379,0;2.0127,3.8268,0;2.953,-3.2096,0;1.9682,-3.3833,0;2.5474,-3.7889,0;3.1756,.1298,0;
Duplicates	DB07242_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p0.sdf