CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188962_p7 (2530979)

Formula C₂₉H₃₀Cl₂N₅O₂

MW 551.49

InChIKey OFZHZGCHBASLLU-HFQZYCIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

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 2

XLogP3 0

XLogP 5.44

logP 6.6294

PSA 91.32

MR 157.417

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.61579

PM7_Total_Energy_ev -6015.09891

PM7_Electronic_Energy_ev -55326.2044

PM7_Dipole_Debye 26.51491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 536.91

PM7_COSMO_Volue_cubic_ang 634.36

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 5.728

PM7_Global_Hardness_ev 2.864

PM7_Global_Softness_ev 0.34916201117318435

PM7_Chemical_Potential_ev -7.177

PM7_Electronigativity_ev 7.177

PM7_Back_Donation_Energy_ev -0.716

PM7_Electrophilicity_ev 8.992550453910615

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide

SMILES c1cc(c(c(c1)Cl)C[NH+]2CCC(CC2)CNC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6)Cl

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC[C@@H]1CC[N@H+](CC1)Cc1c(Cl)cccc1Cl

InChI 1/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)/p+1/fC29H30Cl2N5O2/h33,35-36H/q+1

InChI_3D 1S/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)/p+1

AuxInfo 1/1/N:1,4,5,20,21,3,2,6,22,23,8,24,25,7,29,28,27,26,11,9,10,12,15,16,13,14,17,18,19,37,38,30,34,31,33,32,35,36/E:(2,3)(4,5)(9,10)(12,13)(23,24)(30,31)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s2;s6s9;s3d7;;s7d9;d10;s4d12;d5s12;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s8d17;s13s14;s24s25s28;s17s19;s18s29;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s31;s33;s34;s32;/rC:-10.5472,3.5445,0;.9816,-.2059,0;;-10.2296,2.5962,0;-9.8791,4.2956,0;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;-9.2508,2.3914,0;-8.8935,4.0984,0;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;-8.9374,1.4418,0;-8.2289,4.8456,0;-11.037,3.6448,0;1.1369,-.6812,0;-.3337,-.3724,0;-10.5619,2.2226,0;-10.0379,4.7697,0;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 CHEMBL5188962_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p7.sdf

Formula	C₂₉H₃₀Cl₂N₅O₂
MW	551.49
InChIKey	OFZHZGCHBASLLU-HFQZYCIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
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	2
XLogP3	0
XLogP	5.44
logP	6.6294
PSA	91.32
MR	157.417
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.61579
PM7_Total_Energy_ev	-6015.09891
PM7_Electronic_Energy_ev	-55326.2044
PM7_Dipole_Debye	26.51491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	536.91
PM7_COSMO_Volue_cubic_ang	634.36
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	5.728
PM7_Global_Hardness_ev	2.864
PM7_Global_Softness_ev	0.34916201117318435
PM7_Chemical_Potential_ev	-7.177
PM7_Electronigativity_ev	7.177
PM7_Back_Donation_Energy_ev	-0.716
PM7_Electrophilicity_ev	8.992550453910615
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(c(c(c1)Cl)C[NH+]2CCC(CC2)CNC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6)Cl
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC[C@@H]1CC[N@H+](CC1)Cc1c(Cl)cccc1Cl
InChI	1/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)/p+1/fC29H30Cl2N5O2/h33,35-36H/q+1
InChI_3D	1S/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)/p+1
AuxInfo	1/1/N:1,4,5,20,21,3,2,6,22,23,8,24,25,7,29,28,27,26,11,9,10,12,15,16,13,14,17,18,19,37,38,30,34,31,33,32,35,36/E:(2,3)(4,5)(9,10)(12,13)(23,24)(30,31)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s2;s6s9;s3d7;;s7d9;d10;s4d12;d5s12;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s8d17;s13s14;s24s25s28;s17s19;s18s29;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s31;s33;s34;s32;/rC:-10.5472,3.5445,0;.9816,-.2059,0;;-10.2296,2.5962,0;-9.8791,4.2956,0;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;-9.2508,2.3914,0;-8.8935,4.0984,0;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;-8.9374,1.4418,0;-8.2289,4.8456,0;-11.037,3.6448,0;1.1369,-.6812,0;-.3337,-.3724,0;-10.5619,2.2226,0;-10.0379,4.7697,0;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	CHEMBL5188962_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p7.sdf