CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194688_p0 (2537321)

Formula C₃₁H₃₂F₃N₅O₂

MW 563.63

InChIKey CRPRXONJFCMJPC-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 78

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 2

XLogP3 0

XLogP 5.61

logP 6.5173

PSA 90.12

MR 156.244

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.06659

PM7_Total_Energy_ev -7157.65973

PM7_Electronic_Energy_ev -62858.32548

PM7_Dipole_Debye 5.96219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 566.41

PM7_COSMO_Volue_cubic_ang 656.75

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.199974512943688

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[2-[1-[[4-(trifluoromethyl)phenyl]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)Cc6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCCC1CCN(CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C31H32F3N5O2/c32-31(33,34)23-6-1-20(2-7-23)18-39-15-11-19(12-16-39)9-13-36-29(40)22-5-8-24-25-10-14-35-28(27(25)37-26(24)17-22)38-30(41)21-3-4-21/h1-2,5-8,10,14,17,19,21,37H,3-4,9,11-13,15-16,18H2,(H,36,40)(H,35,38,41)/f/h36,38H

InChI_3D 1S/C31H32F3N5O2/c32-31(33,34)23-6-1-20(2-7-23)18-39-15-11-19(12-16-39)9-13-36-29(40)22-5-8-24-25-10-14-35-28(27(25)37-26(24)17-22)38-30(41)21-3-4-21/h1-2,5-8,10,14,17,19,21,37H,3-4,9,11-13,15-16,18H2,(H,36,40)(H,35,38,41)

AuxInfo 1/1/N:3,4,20,21,2,5,6,1,29,7,22,23,30,9,24,25,8,28,27,13,26,12,14,10,11,15,16,17,18,19,31,39,40,41,32,36,33,35,34,37,38/E:(1,2)(3,4)(6,7)(11,12)(15,16)(32,33,34)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s27;s29;s14;s9d17;s15s16;s24s25s28;s17s19;s18s30;d18;d19;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s33;s35;s36;/rC:.9816,-.2059,0;;-9.0921,4.2183,0;-7.7261,5.288,0;-9.7119,5.0097,0;-8.3459,6.0794,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1024,4.3615,0;-9.3419,5.9443,0;1.3429,1.4971,0;2.9705,1.497,0;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;-9.9585,6.7316,0;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;-10.7458,6.115,0;-9.1712,7.3481,0;-10.575,7.5189,0;1.1369,-.6812,0;-.3337,-.3724,0;-9.2782,3.7542,0;-7.231,5.3575,0;-10.2067,4.9381,0;-8.1578,6.5427,0;3.1701,-.6803,0;.2068,2.1833,0;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 CHEMBL5194688_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194688_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194688_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194688_p0.sdf

Formula	C₃₁H₃₂F₃N₅O₂
MW	563.63
InChIKey	CRPRXONJFCMJPC-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	78
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	2
XLogP3	0
XLogP	5.61
logP	6.5173
PSA	90.12
MR	156.244
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.06659
PM7_Total_Energy_ev	-7157.65973
PM7_Electronic_Energy_ev	-62858.32548
PM7_Dipole_Debye	5.96219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	566.41
PM7_COSMO_Volue_cubic_ang	656.75
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.199974512943688
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[2-[1-[[4-(trifluoromethyl)phenyl]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)Cc6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCCC1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C31H32F3N5O2/c32-31(33,34)23-6-1-20(2-7-23)18-39-15-11-19(12-16-39)9-13-36-29(40)22-5-8-24-25-10-14-35-28(27(25)37-26(24)17-22)38-30(41)21-3-4-21/h1-2,5-8,10,14,17,19,21,37H,3-4,9,11-13,15-16,18H2,(H,36,40)(H,35,38,41)/f/h36,38H
InChI_3D	1S/C31H32F3N5O2/c32-31(33,34)23-6-1-20(2-7-23)18-39-15-11-19(12-16-39)9-13-36-29(40)22-5-8-24-25-10-14-35-28(27(25)37-26(24)17-22)38-30(41)21-3-4-21/h1-2,5-8,10,14,17,19,21,37H,3-4,9,11-13,15-16,18H2,(H,36,40)(H,35,38,41)
AuxInfo	1/1/N:3,4,20,21,2,5,6,1,29,7,22,23,30,9,24,25,8,28,27,13,26,12,14,10,11,15,16,17,18,19,31,39,40,41,32,36,33,35,34,37,38/E:(1,2)(3,4)(6,7)(11,12)(15,16)(32,33,34)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s27;s29;s14;s9d17;s15s16;s24s25s28;s17s19;s18s30;d18;d19;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s33;s35;s36;/rC:.9816,-.2059,0;;-9.0921,4.2183,0;-7.7261,5.288,0;-9.7119,5.0097,0;-8.3459,6.0794,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1024,4.3615,0;-9.3419,5.9443,0;1.3429,1.4971,0;2.9705,1.497,0;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;-9.9585,6.7316,0;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;-10.7458,6.115,0;-9.1712,7.3481,0;-10.575,7.5189,0;1.1369,-.6812,0;-.3337,-.3724,0;-9.2782,3.7542,0;-7.231,5.3575,0;-10.2067,4.9381,0;-8.1578,6.5427,0;3.1701,-.6803,0;.2068,2.1833,0;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	CHEMBL5194688_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194688_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194688_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194688_p0.sdf