CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194360_p7 (2536974)

Formula C₂₉H₃₂N₅O₂

MW 482.6

InChIKey HANRHTWEKYINMG-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 9

Unbranched_Chain 2

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 4.21

logP 5.3226

PSA 91.32

MR 147.397

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.78127

PM7_Total_Energy_ev -5508.06883

PM7_Electronic_Energy_ev -50126.73775

PM7_Dipole_Debye 30.63136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.049

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 512.97

PM7_COSMO_Volue_cubic_ang 591.03

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 10.049

PM7_Energy_Gap_ev 6.206

PM7_Global_Hardness_ev 3.103

PM7_Global_Softness_ev 0.3222687721559781

PM7_Chemical_Potential_ev -6.946

PM7_Electronigativity_ev 6.946

PM7_Back_Donation_Energy_ev -0.77575

PM7_Electrophilicity_ev 7.774237189816307

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CNC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C29H31N5O2/c35-28(31-17-19-11-14-34(15-12-19)18-20-4-2-1-3-5-20)22-8-9-23-24-10-13-30-27(26(24)32-25(23)16-22)33-29(36)21-6-7-21/h1-5,8-10,13,16,19,21,32H,6-7,11-12,14-15,17-18H2,(H,31,35)(H,30,33,36)/p+1/fC29H32N5O2/h31,33-34H/q+1

InChI_3D 1S/C29H31N5O2/c35-28(31-17-19-11-14-34(15-12-19)18-20-4-2-1-3-5-20)22-8-9-23-24-10-13-30-27(26(24)32-25(23)16-22)33-29(36)21-6-7-21/h1-5,8-10,13,16,19,21,32H,6-7,11-12,14-15,17-18H2,(H,31,35)(H,30,33,36)/p+1

AuxInfo 1/1/N:1,2,3,6,7,20,21,5,4,8,22,23,10,24,25,9,29,28,27,14,26,13,11,12,15,16,17,18,19,30,34,31,33,32,35,36/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4;s8s11;s5d9;d6s7;s9d11;d12;s16;s13;;;s20;;;s22;s23;s19s20s21;s22s23;s14;s27;s10d17;s15s16;s24s25s28;s17s19;s18s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s31;s33;s34;s32;/rC:-10.5505,3.5543,0;-9.8858,4.3015,0;-10.2412,2.6033,0;.9816,-.2059,0;;-8.9019,4.0956,0;-9.2574,2.3974,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.5827,3.1425,0;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;-5.6412,.8531,0;-4.2752,1.9229,0;-6.261,1.6445,0;-4.895,2.7143,0;5.5434,3.8156,0;-4.6515,.9963,0;-7.6039,2.9376,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-5.891,2.5791,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-11.0399,3.6568,0;-10.0425,4.7763,0;-10.5752,2.2312,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.5696,4.4692,0;-9.1028,1.9219,0;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;-5.4852,.3781,0;-6.0822,.6175,0;-3.9408,2.2945,0;-3.8514,1.6576,0;-6.5944,1.2719,0;-6.6864,1.9073,0;-5.0482,3.1902,0;-4.4534,2.9487,0;5.102,4.0504,0;-4.6679,.4966,0;-7.5015,3.427,0;-7.7064,2.4482,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.8732,3.0788,0;

Duplicates CHEMBL5194360_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194360_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194360_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194360_p7.sdf

Formula	C₂₉H₃₂N₅O₂
MW	482.6
InChIKey	HANRHTWEKYINMG-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	9
Unbranched_Chain	2
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	4.21
logP	5.3226
PSA	91.32
MR	147.397
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.78127
PM7_Total_Energy_ev	-5508.06883
PM7_Electronic_Energy_ev	-50126.73775
PM7_Dipole_Debye	30.63136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.049
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	512.97
PM7_COSMO_Volue_cubic_ang	591.03
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	10.049
PM7_Energy_Gap_ev	6.206
PM7_Global_Hardness_ev	3.103
PM7_Global_Softness_ev	0.3222687721559781
PM7_Chemical_Potential_ev	-6.946
PM7_Electronigativity_ev	6.946
PM7_Back_Donation_Energy_ev	-0.77575
PM7_Electrophilicity_ev	7.774237189816307
OPENEYE_Name	~{N}-[(1-benzylpiperidin-1-ium-4-yl)methyl]-1-(cyclopropanecarbonylamino)-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CNC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C29H31N5O2/c35-28(31-17-19-11-14-34(15-12-19)18-20-4-2-1-3-5-20)22-8-9-23-24-10-13-30-27(26(24)32-25(23)16-22)33-29(36)21-6-7-21/h1-5,8-10,13,16,19,21,32H,6-7,11-12,14-15,17-18H2,(H,31,35)(H,30,33,36)/p+1/fC29H32N5O2/h31,33-34H/q+1
InChI_3D	1S/C29H31N5O2/c35-28(31-17-19-11-14-34(15-12-19)18-20-4-2-1-3-5-20)22-8-9-23-24-10-13-30-27(26(24)32-25(23)16-22)33-29(36)21-6-7-21/h1-5,8-10,13,16,19,21,32H,6-7,11-12,14-15,17-18H2,(H,31,35)(H,30,33,36)/p+1
AuxInfo	1/1/N:1,2,3,6,7,20,21,5,4,8,22,23,10,24,25,9,29,28,27,14,26,13,11,12,15,16,17,18,19,30,34,31,33,32,35,36/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4;s8s11;s5d9;d6s7;s9d11;d12;s16;s13;;;s20;;;s22;s23;s19s20s21;s22s23;s14;s27;s10d17;s15s16;s24s25s28;s17s19;s18s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s31;s33;s34;s32;/rC:-10.5505,3.5543,0;-9.8858,4.3015,0;-10.2412,2.6033,0;.9816,-.2059,0;;-8.9019,4.0956,0;-9.2574,2.3974,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.5827,3.1425,0;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;-5.6412,.8531,0;-4.2752,1.9229,0;-6.261,1.6445,0;-4.895,2.7143,0;5.5434,3.8156,0;-4.6515,.9963,0;-7.6039,2.9376,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-5.891,2.5791,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-11.0399,3.6568,0;-10.0425,4.7763,0;-10.5752,2.2312,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.5696,4.4692,0;-9.1028,1.9219,0;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;-5.4852,.3781,0;-6.0822,.6175,0;-3.9408,2.2945,0;-3.8514,1.6576,0;-6.5944,1.2719,0;-6.6864,1.9073,0;-5.0482,3.1902,0;-4.4534,2.9487,0;5.102,4.0504,0;-4.6679,.4966,0;-7.5015,3.427,0;-7.7064,2.4482,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.8732,3.0788,0;
Duplicates	CHEMBL5194360_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194360_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194360_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194360_p7.sdf