CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08166_p7 (7737)

Formula C₁₇H₁₈ClN₄O

MW 329.81

InChIKey LPFQFJAOMCGYCP-XYSXPJPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.17628

PSA 74.43

MR 97.3606

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.83232

PM7_Total_Energy_ev -3630.48473

PM7_Electronic_Energy_ev -28696.48409

PM7_Dipole_Debye 23.54414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -4.124

PM7_COSMO_Area_square_ang 324.08

PM7_COSMO_Volue_cubic_ang 381.21

PM7_Electron_Affinity_ev 4.124

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -7.6665

PM7_Electronigativity_ev 7.6665

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 8.295726499647142

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

SMILES C(#N)C1c2c3ccc(cc3n(c2C(=O)NC14CC[NH2+]CC4)C)Cl

Canonical_SMILES N#C[C@@H]1c2c(C(=O)NC31CC[NH2+]CC3)n(c1c2ccc(c1)Cl)C

InChI 1/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/p+1/fC17H18ClN4O/h20-21H/q+1

InChI_3D 1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/p+1/t12-/m1/s1

AuxInfo 1/1/N:17,3,2,11,12,13,14,4,1,8,5,15,7,6,9,10,16,23,18,21,20,19,22/E:(4,5)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s5;s4d5;s3d4;d6;s9;;;s11;s12;s1s6;s11s12s15;;t1;s7s9s17;s10s16;s13s14;d10;s8;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s20;s21;s21;/rC:;-.983,1.2391,0;-1.7023,1.9337,0;-.4991,3.1797,0;-.0217,1.5147,0;.8264,.9848,0;.2202,2.485,0;-1.4604,2.904,0;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;-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;-1.1039,.7539,0;-2.1829,1.7959,0;-.3782,3.6648,0;.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;3.1756,.1298,0;2.67,-2.633,0;2.037,-2.7447,0;

Duplicates DB08166_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p7.sdf

Formula	C₁₇H₁₈ClN₄O
MW	329.81
InChIKey	LPFQFJAOMCGYCP-XYSXPJPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.17628
PSA	74.43
MR	97.3606
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.83232
PM7_Total_Energy_ev	-3630.48473
PM7_Electronic_Energy_ev	-28696.48409
PM7_Dipole_Debye	23.54414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-4.124
PM7_COSMO_Area_square_ang	324.08
PM7_COSMO_Volue_cubic_ang	381.21
PM7_Electron_Affinity_ev	4.124
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-7.6665
PM7_Electronigativity_ev	7.6665
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	8.295726499647142
OPENEYE_Name	(4~{R})-7-chloro-9-methyl-1-oxo-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidin-1-ium]-4-carbonitrile
SMILES	C(#N)C1c2c3ccc(cc3n(c2C(=O)NC14CC[NH2+]CC4)C)Cl
Canonical_SMILES	N#C[C@@H]1c2c(C(=O)NC31CC[NH2+]CC3)n(c1c2ccc(c1)Cl)C
InChI	1/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/p+1/fC17H18ClN4O/h20-21H/q+1
InChI_3D	1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/p+1/t12-/m1/s1
AuxInfo	1/1/N:17,3,2,11,12,13,14,4,1,8,5,15,7,6,9,10,16,23,18,21,20,19,22/E:(4,5)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s5;s4d5;s3d4;d6;s9;;;s11;s12;s1s6;s11s12s15;;t1;s7s9s17;s10s16;s13s14;d10;s8;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s20;s21;s21;/rC:;-.983,1.2391,0;-1.7023,1.9337,0;-.4991,3.1797,0;-.0217,1.5147,0;.8264,.9848,0;.2202,2.485,0;-1.4604,2.904,0;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;-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;-1.1039,.7539,0;-2.1829,1.7959,0;-.3782,3.6648,0;.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;3.1756,.1298,0;2.67,-2.633,0;2.037,-2.7447,0;
Duplicates	DB08166_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p7.sdf