CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194292_p7 (2536895)

Formula C₃₀H₃₄N₅O₂

MW 496.63

InChIKey WXTJUQBZJRDWMR-NUSDIYHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 76

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 4.5

logP 5.631

PSA 91.32

MR 152.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.77293

PM7_Total_Energy_ev -5658.28178

PM7_Electronic_Energy_ev -51873.14066

PM7_Dipole_Debye 29.9063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.028

PM7_LUMO_Energy_ev -3.7

PM7_COSMO_Area_square_ang 533.15

PM7_COSMO_Volue_cubic_ang 612.41

PM7_Electron_Affinity_ev 3.7

PM7_Ionization_Energy_ev 10.028

PM7_Energy_Gap_ev 6.328

PM7_Global_Hardness_ev 3.164

PM7_Global_Softness_ev 0.31605562579013907

PM7_Chemical_Potential_ev -6.864

PM7_Electronigativity_ev 6.864

PM7_Back_Donation_Energy_ev -0.791

PM7_Electrophilicity_ev 7.445400758533502

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

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCC5CC[NH+](CC5)Cc6ccc(cc6)C

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

InChI 1/C30H33N5O2/c1-19-2-4-21(5-3-19)18-35-14-11-20(12-15-35)17-32-29(36)23-8-9-24-25-10-13-31-28(27(25)33-26(24)16-23)34-30(37)22-6-7-22/h2-5,8-10,13,16,20,22,33H,6-7,11-12,14-15,17-18H2,1H3,(H,32,36)(H,31,34,37)/p+1/fC30H34N5O2/h32,34-35H/q+1

InChI_3D 1S/C30H33N5O2/c1-19-2-4-21(5-3-19)18-35-14-11-20(12-15-35)17-32-29(36)23-8-9-24-25-10-13-31-28(27(25)33-26(24)16-23)34-30(37)22-6-7-22/h2-5,8-10,13,16,20,22,33H,6-7,11-12,14-15,17-18H2,1H3,(H,32,36)(H,31,34,37)/p+1

AuxInfo 1/1/N:28,3,4,5,6,20,21,2,1,7,22,23,9,24,25,8,30,29,13,27,14,26,12,10,11,15,16,17,18,19,31,35,32,34,33,36,37/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s27;s9d17;s15s16;s24s25s29;s17s19;s18s30;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;s30;s30;s32;s34;s35;s33;/rC:.9816,-.2059,0;;-10.4175,1.7979,0;-10.0521,3.494,0;-9.4348,1.5862,0;-9.0694,3.2823,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-10.7211,2.7507,0;-8.7558,2.3273,0;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;-5.1378,3.2237,0;-4.3245,1.6911,0;-6.0257,2.7524,0;-5.2124,1.2199,0;5.5434,3.8156,0;-4.2917,2.6906,0;-11.6987,2.9613,0;-7.7783,2.1167,0;-2.5799,2.3271,0;4.6201,.9615,0;2.1552,2.0893,0;-6.0675,1.7482,0;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;-10.7536,1.4277,0;-10.206,3.9697,0;-9.283,1.1098,0;-8.735,3.6539,0;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;-4.8022,3.5943,0;-5.4449,3.6182,0;-4.1699,1.2156,0;-3.8294,1.7613,0;-6.1789,3.2284,0;-6.5212,2.6852,0;-5.5458,.8473,0;-4.9041,.8262,0;5.102,4.0504,0;-4.1036,3.1539,0;-11.5934,3.4501,0;-11.804,2.4725,0;-12.1875,3.0666,0;-7.8836,1.6279,0;-7.673,2.6055,0;-2.6837,1.838,0;-2.476,2.8162,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.2672,2.491,0;-6.2543,1.2844,0;

Duplicates CHEMBL5194292_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p7.sdf

Formula	C₃₀H₃₄N₅O₂
MW	496.63
InChIKey	WXTJUQBZJRDWMR-NUSDIYHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	76
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	4.5
logP	5.631
PSA	91.32
MR	152.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.77293
PM7_Total_Energy_ev	-5658.28178
PM7_Electronic_Energy_ev	-51873.14066
PM7_Dipole_Debye	29.9063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.028
PM7_LUMO_Energy_ev	-3.7
PM7_COSMO_Area_square_ang	533.15
PM7_COSMO_Volue_cubic_ang	612.41
PM7_Electron_Affinity_ev	3.7
PM7_Ionization_Energy_ev	10.028
PM7_Energy_Gap_ev	6.328
PM7_Global_Hardness_ev	3.164
PM7_Global_Softness_ev	0.31605562579013907
PM7_Chemical_Potential_ev	-6.864
PM7_Electronigativity_ev	6.864
PM7_Back_Donation_Energy_ev	-0.791
PM7_Electrophilicity_ev	7.445400758533502
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[[1-(p-tolylmethyl)piperidin-1-ium-4-yl]methyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCC5CC[NH+](CC5)Cc6ccc(cc6)C
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C
InChI	1/C30H33N5O2/c1-19-2-4-21(5-3-19)18-35-14-11-20(12-15-35)17-32-29(36)23-8-9-24-25-10-13-31-28(27(25)33-26(24)16-23)34-30(37)22-6-7-22/h2-5,8-10,13,16,20,22,33H,6-7,11-12,14-15,17-18H2,1H3,(H,32,36)(H,31,34,37)/p+1/fC30H34N5O2/h32,34-35H/q+1
InChI_3D	1S/C30H33N5O2/c1-19-2-4-21(5-3-19)18-35-14-11-20(12-15-35)17-32-29(36)23-8-9-24-25-10-13-31-28(27(25)33-26(24)16-23)34-30(37)22-6-7-22/h2-5,8-10,13,16,20,22,33H,6-7,11-12,14-15,17-18H2,1H3,(H,32,36)(H,31,34,37)/p+1
AuxInfo	1/1/N:28,3,4,5,6,20,21,2,1,7,22,23,9,24,25,8,30,29,13,27,14,26,12,10,11,15,16,17,18,19,31,35,32,34,33,36,37/E:(2,3)(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s5d6;s8d10;d11;s16;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s14;s27;s9d17;s15s16;s24s25s29;s17s19;s18s30;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;s30;s30;s32;s34;s35;s33;/rC:.9816,-.2059,0;;-10.4175,1.7979,0;-10.0521,3.494,0;-9.4348,1.5862,0;-9.0694,3.2823,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-10.7211,2.7507,0;-8.7558,2.3273,0;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;-5.1378,3.2237,0;-4.3245,1.6911,0;-6.0257,2.7524,0;-5.2124,1.2199,0;5.5434,3.8156,0;-4.2917,2.6906,0;-11.6987,2.9613,0;-7.7783,2.1167,0;-2.5799,2.3271,0;4.6201,.9615,0;2.1552,2.0893,0;-6.0675,1.7482,0;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;-10.7536,1.4277,0;-10.206,3.9697,0;-9.283,1.1098,0;-8.735,3.6539,0;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;-4.8022,3.5943,0;-5.4449,3.6182,0;-4.1699,1.2156,0;-3.8294,1.7613,0;-6.1789,3.2284,0;-6.5212,2.6852,0;-5.5458,.8473,0;-4.9041,.8262,0;5.102,4.0504,0;-4.1036,3.1539,0;-11.5934,3.4501,0;-11.804,2.4725,0;-12.1875,3.0666,0;-7.8836,1.6279,0;-7.673,2.6055,0;-2.6837,1.838,0;-2.476,2.8162,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.2672,2.491,0;-6.2543,1.2844,0;
Duplicates	CHEMBL5194292_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p7.sdf