CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07242_p7 (6645)

Formula C₁₈H₁₉Cl₂N₄O

MW 378.28

InChIKey XGUIMGJMQKZRGM-NNBJBEFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.78098

PSA 62.26

MR 107.272

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.55976

PM7_Total_Energy_ev -4033.78994

PM7_Electronic_Energy_ev -33043.7324

PM7_Dipole_Debye 25.4621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.165

PM7_LUMO_Energy_ev -4.228

PM7_COSMO_Area_square_ang 353.82

PM7_COSMO_Volue_cubic_ang 424.77

PM7_Electron_Affinity_ev 4.228

PM7_Ionization_Energy_ev 11.165

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -7.6965

PM7_Electronigativity_ev 7.6965

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 8.539154137235116

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

SMILES C(#N)C1c2c3ccc(c(c3n(c2C(=O)NC14CC[NH+](CC4)C)C)Cl)Cl

Canonical_SMILES N#C[C@@H]1c2c3ccc(c(c3n(c2C(=O)N[C@@]21CC[N@H+](CC2)C)C)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)/p+1/fC18H19Cl2N4O/h22-23H/q+1

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)/p+1/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:44cCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.6276,-3.4365,0;-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;3.3062,-3.8195,0;3.949,-3.0535,0;4.0106,-3.7579,0;3.1756,.1298,0;2.037,-2.7447,0;

Duplicates DB07242_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p7.sdf

Formula	C₁₈H₁₉Cl₂N₄O
MW	378.28
InChIKey	XGUIMGJMQKZRGM-NNBJBEFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.78098
PSA	62.26
MR	107.272
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.55976
PM7_Total_Energy_ev	-4033.78994
PM7_Electronic_Energy_ev	-33043.7324
PM7_Dipole_Debye	25.4621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.165
PM7_LUMO_Energy_ev	-4.228
PM7_COSMO_Area_square_ang	353.82
PM7_COSMO_Volue_cubic_ang	424.77
PM7_Electron_Affinity_ev	4.228
PM7_Ionization_Energy_ev	11.165
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-7.6965
PM7_Electronigativity_ev	7.6965
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	8.539154137235116
OPENEYE_Name	(4~{R})-7,8-dichloro-1',9-dimethyl-1-oxo-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidin-1-ium]-4-carbonitrile
SMILES	C(#N)C1c2c3ccc(c(c3n(c2C(=O)NC14CC[NH+](CC4)C)C)Cl)Cl
Canonical_SMILES	N#C[C@@H]1c2c3ccc(c(c3n(c2C(=O)N[C@@]21CC[N@H+](CC2)C)C)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)/p+1/fC18H19Cl2N4O/h22-23H/q+1
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)/p+1/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:44cCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.6276,-3.4365,0;-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;3.3062,-3.8195,0;3.949,-3.0535,0;4.0106,-3.7579,0;3.1756,.1298,0;2.037,-2.7447,0;
Duplicates	DB07242_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07242_p7.sdf