CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194292_p0 (2536894)

Formula C₃₀H₃₃N₅O₂

MW 495.62

InChIKey WXTJUQBZJRDWMR-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.4168

PSA 90.12

MR 151.401

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.46752

PM7_Total_Energy_ev -5650.74067

PM7_Electronic_Energy_ev -51518.81463

PM7_Dipole_Debye 5.86043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 532.45

PM7_COSMO_Volue_cubic_ang 611.24

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.111578910521403

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

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCC5CCN(CC5)Cc6ccc(cc6)C

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCC1CCN(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)/f/h32,34H

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)

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.9816,-.2059,0;;-7.374,5.8797,0;-8.74,4.81,0;-6.7542,5.0883,0;-8.1202,4.0186,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.3637,5.7365,0;-7.1242,4.1537,0;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;-8.9803,6.5238,0;-6.5076,3.3664,0;-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;1.1369,-.6812,0;-.3337,-.3724,0;-7.1879,6.3438,0;-9.2351,4.7405,0;-6.2594,5.1599,0;-8.3083,3.5553,0;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;-9.3739,6.2155,0;-8.5866,6.8321,0;-9.2886,6.9175,0;-6.114,3.6747,0;-6.9013,3.0581,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;

Duplicates CHEMBL5194292_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p0.sdf

Formula	C₃₀H₃₃N₅O₂
MW	495.62
InChIKey	WXTJUQBZJRDWMR-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.4168
PSA	90.12
MR	151.401
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.46752
PM7_Total_Energy_ev	-5650.74067
PM7_Electronic_Energy_ev	-51518.81463
PM7_Dipole_Debye	5.86043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	532.45
PM7_COSMO_Volue_cubic_ang	611.24
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.111578910521403
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[[1-(p-tolylmethyl)-4-piperidyl]methyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCC5CCN(CC5)Cc6ccc(cc6)C
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCC1CCN(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)/f/h32,34H
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)
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.9816,-.2059,0;;-7.374,5.8797,0;-8.74,4.81,0;-6.7542,5.0883,0;-8.1202,4.0186,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.3637,5.7365,0;-7.1242,4.1537,0;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;-8.9803,6.5238,0;-6.5076,3.3664,0;-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;1.1369,-.6812,0;-.3337,-.3724,0;-7.1879,6.3438,0;-9.2351,4.7405,0;-6.2594,5.1599,0;-8.3083,3.5553,0;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;-9.3739,6.2155,0;-8.5866,6.8321,0;-9.2886,6.9175,0;-6.114,3.6747,0;-6.9013,3.0581,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;
Duplicates	CHEMBL5194292_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194292_p0.sdf