CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08166_p0 (7736)

Formula C₁₇H₁₇ClN₄O

MW 328.8

InChIKey LPFQFJAOMCGYCP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.96208

PSA 69.85

MR 96.3979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.48841

PM7_Total_Energy_ev -3623.94169

PM7_Electronic_Energy_ev -28323.47541

PM7_Dipole_Debye 3.75914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 321.29

PM7_COSMO_Volue_cubic_ang 377.72

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.257967934021144

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

SMILES C(#N)C1c2c3ccc(cc3n(c2C(=O)NC14CCNCC4)C)Cl

Canonical_SMILES N#C[C@@H]1c2c(C(=O)NC31CCNCC3)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)/f/h21H

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)/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:40cCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/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;/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;2.3738,-2.804,0;

Duplicates DB08166_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p0.sdf

Formula	C₁₇H₁₇ClN₄O
MW	328.8
InChIKey	LPFQFJAOMCGYCP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.96208
PSA	69.85
MR	96.3979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.48841
PM7_Total_Energy_ev	-3623.94169
PM7_Electronic_Energy_ev	-28323.47541
PM7_Dipole_Debye	3.75914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	321.29
PM7_COSMO_Volue_cubic_ang	377.72
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.257967934021144
OPENEYE_Name	(4~{R})-7-chloro-9-methyl-1-oxo-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
SMILES	C(#N)C1c2c3ccc(cc3n(c2C(=O)NC14CCNCC4)C)Cl
Canonical_SMILES	N#C[C@@H]1c2c(C(=O)NC31CCNCC3)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)/f/h21H
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)/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:40cCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/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;/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;2.3738,-2.804,0;
Duplicates	DB08166_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08166_p0.sdf