CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190731_p7 (2532985)

Formula C₂₉H₂₉F₃N₅O₂

MW 536.58

InChIKey QGOGFCJCLFWXST-AGYQXOMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.9

logP 6.0938

PSA 91.32

MR 147.592

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.09556

PM7_Total_Energy_ev -6864.92828

PM7_Electronic_Energy_ev -57501.51425

PM7_Dipole_Debye 23.34037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.151

PM7_LUMO_Energy_ev -4.46

PM7_COSMO_Area_square_ang 539.83

PM7_COSMO_Volue_cubic_ang 620

PM7_Electron_Affinity_ev 4.46

PM7_Ionization_Energy_ev 10.151

PM7_Energy_Gap_ev 5.691

PM7_Global_Hardness_ev 2.8455

PM7_Global_Softness_ev 0.3514320857494289

PM7_Chemical_Potential_ev -7.3055

PM7_Electronigativity_ev 7.3055

PM7_Back_Donation_Energy_ev -0.711375

PM7_Electrophilicity_ev 9.37802323844667

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-yl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CC[NH+](CC5)Cc6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C29H28F3N5O2/c30-29(31,32)20-6-1-17(2-7-20)16-37-13-10-21(11-14-37)34-28(39)19-5-8-22-23-9-12-33-26(25(23)35-24(22)15-19)36-27(38)18-3-4-18/h1-2,5-9,12,15,18,21,35H,3-4,10-11,13-14,16H2,(H,34,39)(H,33,36,38)/p+1/fC29H29F3N5O2/h34,36-37H/q+1

InChI_3D 1S/C29H28F3N5O2/c30-29(31,32)20-6-1-17(2-7-20)16-37-13-10-21(11-14-37)34-28(39)19-5-8-22-23-9-12-33-26(25(23)35-24(22)15-19)36-27(38)18-3-4-18/h1-2,5-9,12,15,18,21,35H,3-4,10-11,13-14,16H2,(H,34,39)(H,33,36,38)/p+1

AuxInfo 1/1/N:3,4,20,21,2,5,6,1,7,22,23,9,24,25,8,28,13,26,12,14,27,10,11,15,16,17,19,18,29,37,38,39,30,34,31,33,32,36,35/E:(1,2)(3,4)(6,7)(10,11)(13,14)(30,31,32)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s9d17;s15s16;s24s25s28;s17s19;s18s27;d18;d19;s29;s29;s29;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;s31;s33;s34;s32;/rC:.9816,-.2059,0;;-8.4411,1.3781,0;-8.8065,-.3179,0;-9.4237,1.5898,0;-9.7891,-.1062,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1374,.4253,0;-10.1028,.8487,0;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;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-7.1599,.2147,0;-11.0803,1.0593,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-10.8697,2.0369,0;-11.2909,.0818,0;-12.0579,1.2699,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.105,1.7483,0;-8.6526,-.7937,0;-9.5755,2.0662,0;-10.1236,-.4779,0;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;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-7.2652,-.2741,0;-7.0546,.7035,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.6359,-.6176,0;

Duplicates CHEMBL5190731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190731_p7.sdf

Formula	C₂₉H₂₉F₃N₅O₂
MW	536.58
InChIKey	QGOGFCJCLFWXST-AGYQXOMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.9
logP	6.0938
PSA	91.32
MR	147.592
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.09556
PM7_Total_Energy_ev	-6864.92828
PM7_Electronic_Energy_ev	-57501.51425
PM7_Dipole_Debye	23.34037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.151
PM7_LUMO_Energy_ev	-4.46
PM7_COSMO_Area_square_ang	539.83
PM7_COSMO_Volue_cubic_ang	620
PM7_Electron_Affinity_ev	4.46
PM7_Ionization_Energy_ev	10.151
PM7_Energy_Gap_ev	5.691
PM7_Global_Hardness_ev	2.8455
PM7_Global_Softness_ev	0.3514320857494289
PM7_Chemical_Potential_ev	-7.3055
PM7_Electronigativity_ev	7.3055
PM7_Back_Donation_Energy_ev	-0.711375
PM7_Electrophilicity_ev	9.37802323844667
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-yl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CC[NH+](CC5)Cc6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C29H28F3N5O2/c30-29(31,32)20-6-1-17(2-7-20)16-37-13-10-21(11-14-37)34-28(39)19-5-8-22-23-9-12-33-26(25(23)35-24(22)15-19)36-27(38)18-3-4-18/h1-2,5-9,12,15,18,21,35H,3-4,10-11,13-14,16H2,(H,34,39)(H,33,36,38)/p+1/fC29H29F3N5O2/h34,36-37H/q+1
InChI_3D	1S/C29H28F3N5O2/c30-29(31,32)20-6-1-17(2-7-20)16-37-13-10-21(11-14-37)34-28(39)19-5-8-22-23-9-12-33-26(25(23)35-24(22)15-19)36-27(38)18-3-4-18/h1-2,5-9,12,15,18,21,35H,3-4,10-11,13-14,16H2,(H,34,39)(H,33,36,38)/p+1
AuxInfo	1/1/N:3,4,20,21,2,5,6,1,7,22,23,9,24,25,8,28,13,26,12,14,27,10,11,15,16,17,19,18,29,37,38,39,30,34,31,33,32,36,35/E:(1,2)(3,4)(6,7)(10,11)(13,14)(30,31,32)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s9d17;s15s16;s24s25s28;s17s19;s18s27;d18;d19;s29;s29;s29;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;s31;s33;s34;s32;/rC:.9816,-.2059,0;;-8.4411,1.3781,0;-8.8065,-.3179,0;-9.4237,1.5898,0;-9.7891,-.1062,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1374,.4253,0;-10.1028,.8487,0;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;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-7.1599,.2147,0;-11.0803,1.0593,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-10.8697,2.0369,0;-11.2909,.0818,0;-12.0579,1.2699,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.105,1.7483,0;-8.6526,-.7937,0;-9.5755,2.0662,0;-10.1236,-.4779,0;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;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-7.2652,-.2741,0;-7.0546,.7035,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.6359,-.6176,0;
Duplicates	CHEMBL5190731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190731_p7.sdf