CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195062_p7 (2537727)

Formula C₂₉H₃₂N₅O₂

MW 482.6

InChIKey UVTDQJDUEXMZIB-DRQBDZPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

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 0

XLogP3 0

XLogP 4.29

logP 5.3834

PSA 91.32

MR 147.556

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.53475

PM7_Total_Energy_ev -5508.30021

PM7_Electronic_Energy_ev -49642.67358

PM7_Dipole_Debye 29.56647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 519.17

PM7_COSMO_Volue_cubic_ang 591.9

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 6.243

PM7_Global_Hardness_ev 3.1215

PM7_Global_Softness_ev 0.3203588018580811

PM7_Chemical_Potential_ev -6.9735

PM7_Electronigativity_ev 6.9735

PM7_Back_Donation_Energy_ev -0.780375

PM7_Electrophilicity_ev 7.789476573762614

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[1-(p-tolylmethyl)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

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

InChI 1/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)/p+1/fC29H32N5O2/h31,33-34H/q+1

InChI_3D 1S/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)/p+1

AuxInfo 1/1/N:28,3,4,5,6,20,21,2,1,7,22,23,9,24,25,8,29,13,14,26,12,27,10,11,15,16,17,19,18,30,34,31,33,32,36,35/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s9d17;s15s16;s24s25s29;s17s19;s18s27;d18;d19;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;s28;s29;s29;s31;s33;s34;s32;/rC:.9816,-.2059,0;;-8.5478,5.7881,0;-8.9033,4.0899,0;-7.5639,5.5821,0;-7.9194,3.8839,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-9.2125,5.0409,0;-7.2447,4.629,0;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;-4.3032,2.3397,0;-2.9373,3.4094,0;-4.923,3.1311,0;-3.557,4.2008,0;5.5434,3.8156,0;-3.3135,2.4829,0;-10.1913,5.2457,0;-6.2659,4.4242,0;4.6201,.9615,0;2.1552,2.0893,0;-4.553,4.0657,0;4.2571,2.6558,0;-1.6017,2.1193,0;-1.9615,.4251,0;5.9047,2.1217,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.7045,6.2629,0;-9.2372,3.7177,0;-7.2316,5.9557,0;-7.7648,3.4084,0;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;-4.1473,1.8646,0;-4.7442,2.104,0;-2.6028,3.7811,0;-2.5134,3.1441,0;-5.2564,2.7585,0;-5.3484,3.3939,0;-3.7102,4.6768,0;-3.1154,4.4352,0;5.102,4.0504,0;-3.3299,1.9831,0;-10.2937,4.7563,0;-10.6807,5.3482,0;-10.0888,5.7351,0;-6.1635,4.9136,0;-6.3684,3.9348,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.2672,2.491,0;-4.5352,4.5653,0;

Duplicates CHEMBL5195062_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p7.sdf

Formula	C₂₉H₃₂N₅O₂
MW	482.6
InChIKey	UVTDQJDUEXMZIB-DRQBDZPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
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	0
XLogP3	0
XLogP	4.29
logP	5.3834
PSA	91.32
MR	147.556
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.53475
PM7_Total_Energy_ev	-5508.30021
PM7_Electronic_Energy_ev	-49642.67358
PM7_Dipole_Debye	29.56647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	519.17
PM7_COSMO_Volue_cubic_ang	591.9
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	6.243
PM7_Global_Hardness_ev	3.1215
PM7_Global_Softness_ev	0.3203588018580811
PM7_Chemical_Potential_ev	-6.9735
PM7_Electronigativity_ev	6.9735
PM7_Back_Donation_Energy_ev	-0.780375
PM7_Electrophilicity_ev	7.789476573762614
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-(p-tolylmethyl)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
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C
InChI	1/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)/p+1/fC29H32N5O2/h31,33-34H/q+1
InChI_3D	1S/C29H31N5O2/c1-18-2-4-19(5-3-18)17-34-14-11-22(12-15-34)31-29(36)21-8-9-23-24-10-13-30-27(26(24)32-25(23)16-21)33-28(35)20-6-7-20/h2-5,8-10,13,16,20,22,32H,6-7,11-12,14-15,17H2,1H3,(H,31,36)(H,30,33,35)/p+1
AuxInfo	1/1/N:28,3,4,5,6,20,21,2,1,7,22,23,9,24,25,8,29,13,14,26,12,27,10,11,15,16,17,19,18,30,34,31,33,32,36,35/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s9d17;s15s16;s24s25s29;s17s19;s18s27;d18;d19;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;s28;s29;s29;s31;s33;s34;s32;/rC:.9816,-.2059,0;;-8.5478,5.7881,0;-8.9033,4.0899,0;-7.5639,5.5821,0;-7.9194,3.8839,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-9.2125,5.0409,0;-7.2447,4.629,0;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;-4.3032,2.3397,0;-2.9373,3.4094,0;-4.923,3.1311,0;-3.557,4.2008,0;5.5434,3.8156,0;-3.3135,2.4829,0;-10.1913,5.2457,0;-6.2659,4.4242,0;4.6201,.9615,0;2.1552,2.0893,0;-4.553,4.0657,0;4.2571,2.6558,0;-1.6017,2.1193,0;-1.9615,.4251,0;5.9047,2.1217,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.7045,6.2629,0;-9.2372,3.7177,0;-7.2316,5.9557,0;-7.7648,3.4084,0;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;-4.1473,1.8646,0;-4.7442,2.104,0;-2.6028,3.7811,0;-2.5134,3.1441,0;-5.2564,2.7585,0;-5.3484,3.3939,0;-3.7102,4.6768,0;-3.1154,4.4352,0;5.102,4.0504,0;-3.3299,1.9831,0;-10.2937,4.7563,0;-10.6807,5.3482,0;-10.0888,5.7351,0;-6.1635,4.9136,0;-6.3684,3.9348,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.2672,2.491,0;-4.5352,4.5653,0;
Duplicates	CHEMBL5195062_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195062_p7.sdf