CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189407_p0 (2531476)

Formula C₃₀H₃₁F₂N₅O₂

MW 531.61

InChIKey JSKZIEAWHDKUDG-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 5.7767

PSA 90.12

MR 151.158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.16619

PM7_Total_Energy_ev -6554.92954

PM7_Electronic_Energy_ev -57902.2349

PM7_Dipole_Debye 5.54022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 542.19

PM7_COSMO_Volue_cubic_ang 627.06

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.1793251834556373

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[2-[1-[(3,5-difluorophenyl)methyl]-4-piperidyl]ethyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCCC5CCN(CC5)Cc6cc(cc(c6)F)F

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCCC1CCN(CC1)Cc1cc(F)cc(c1)F

InChI 1/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)/f/h34,36H

InChI_3D 1S/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)

AuxInfo 1/1/N:20,21,2,1,29,3,22,23,30,8,24,25,5,6,4,7,28,27,12,26,11,15,16,9,10,13,14,17,18,19,38,39,31,35,32,34,33,36,37/E:(1,2)(7,8)(11,12)(13,14)(22,23)(31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s1;s3s9;s2d4;d5s6;s4d9;d10;s5d7;d6s7;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s29;s8d17;s13s14;s24s25s28;s17s19;s18s30;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s32;s34;s35;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;-7.7302,5.2896,0;-9.0978,4.2219,0;-9.3388,5.9401,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1024,4.3615,0;1.3429,1.4971,0;2.9705,1.497,0;-8.3433,6.0796,0;-9.7211,5.0105,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-6.6194,1.0609,0;-5.2534,2.1306,0;-7.2392,1.8523,0;-5.8732,2.922,0;5.5434,3.8156,0;-5.6297,1.2041,0;-7.4858,3.5742,0;-3.9179,.8405,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-6.8692,2.7869,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-7.9671,7.0062,0;-10.7114,4.8716,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;-7.235,5.3591,0;-9.2839,3.7578,0;-9.6453,6.3351,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-6.4634,.5858,0;-7.0604,.8252,0;-4.9189,2.5023,0;-4.8296,1.8653,0;-7.5726,1.4797,0;-7.6645,2.1151,0;-6.0264,3.398,0;-5.4315,3.1564,0;5.102,4.0504,0;-5.6461,.7043,0;-7.0921,3.8824,0;-7.8794,3.2659,0;-3.814,1.3296,0;-4.0217,.3514,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;

Duplicates CHEMBL5189407_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p0.sdf

Formula	C₃₀H₃₁F₂N₅O₂
MW	531.61
InChIKey	JSKZIEAWHDKUDG-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	5.7767
PSA	90.12
MR	151.158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.16619
PM7_Total_Energy_ev	-6554.92954
PM7_Electronic_Energy_ev	-57902.2349
PM7_Dipole_Debye	5.54022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	542.19
PM7_COSMO_Volue_cubic_ang	627.06
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.1793251834556373
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[2-[1-[(3,5-difluorophenyl)methyl]-4-piperidyl]ethyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCCC5CCN(CC5)Cc6cc(cc(c6)F)F
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCCC1CCN(CC1)Cc1cc(F)cc(c1)F
InChI	1/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)/f/h34,36H
InChI_3D	1S/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)
AuxInfo	1/1/N:20,21,2,1,29,3,22,23,30,8,24,25,5,6,4,7,28,27,12,26,11,15,16,9,10,13,14,17,18,19,38,39,31,35,32,34,33,36,37/E:(1,2)(7,8)(11,12)(13,14)(22,23)(31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s1;s3s9;s2d4;d5s6;s4d9;d10;s5d7;d6s7;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s29;s8d17;s13s14;s24s25s28;s17s19;s18s30;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s32;s34;s35;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;-7.7302,5.2896,0;-9.0978,4.2219,0;-9.3388,5.9401,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1024,4.3615,0;1.3429,1.4971,0;2.9705,1.497,0;-8.3433,6.0796,0;-9.7211,5.0105,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-6.6194,1.0609,0;-5.2534,2.1306,0;-7.2392,1.8523,0;-5.8732,2.922,0;5.5434,3.8156,0;-5.6297,1.2041,0;-7.4858,3.5742,0;-3.9179,.8405,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-6.8692,2.7869,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-7.9671,7.0062,0;-10.7114,4.8716,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;-7.235,5.3591,0;-9.2839,3.7578,0;-9.6453,6.3351,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-6.4634,.5858,0;-7.0604,.8252,0;-4.9189,2.5023,0;-4.8296,1.8653,0;-7.5726,1.4797,0;-7.6645,2.1151,0;-6.0264,3.398,0;-5.4315,3.1564,0;5.102,4.0504,0;-5.6461,.7043,0;-7.0921,3.8824,0;-7.8794,3.2659,0;-3.814,1.3296,0;-4.0217,.3514,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;
Duplicates	CHEMBL5189407_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p0.sdf