CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196524_p0 (2539321)

Formula C₂₈H₂₈FN₅O₂

MW 485.56

InChIKey CMAJFWTWVSYOSY-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

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 4.13

logP 4.9999

PSA 90.12

MR 141.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.3269

PM7_Total_Energy_ev -5802.96662

PM7_Electronic_Energy_ev -49540.80787

PM7_Dipole_Debye 4.72195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 506.52

PM7_COSMO_Volue_cubic_ang 575.83

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.1437227527714704

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

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CCN(CC5)Cc6ccc(cc6)F

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)F

InChI 1/C28H28FN5O2/c29-20-6-1-17(2-7-20)16-34-13-10-21(11-14-34)31-28(36)19-5-8-22-23-9-12-30-26(25(23)32-24(22)15-19)33-27(35)18-3-4-18/h1-2,5-9,12,15,18,21,32H,3-4,10-11,13-14,16H2,(H,31,36)(H,30,33,35)/f/h31,33H

InChI_3D 1S/C28H28FN5O2/c29-20-6-1-17(2-7-20)16-34-13-10-21(11-14-34)31-28(36)19-5-8-22-23-9-12-30-26(25(23)32-24(22)15-19)33-27(35)18-3-4-18/h1-2,5-9,12,15,18,21,32H,3-4,10-11,13-14,16H2,(H,31,36)(H,30,33,35)

AuxInfo 1/1/N:3,4,20,21,2,5,6,1,7,22,23,9,24,25,8,28,13,26,12,16,27,10,11,14,15,17,19,18,36,29,33,30,32,31,35,34/E:(1,2)(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s8d10;d11;s5d6;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s24s25s28;s17s19;s18s27;d18;d19;s16;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;s30;s32;s33;/rC:.9816,-.2059,0;;-8.0619,-.5583,0;-7.2485,-2.0909,0;-8.9498,-1.0295,0;-8.1364,-2.5621,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.2158,-1.0914,0;1.3429,1.4971,0;2.9705,1.497,0;-8.9916,-2.0338,0;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;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-6.3324,-.6226,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-9.8749,-2.5026,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.0433,-.0587,0;-6.8243,-2.3556,0;-9.3728,-.763,0;-8.1528,-3.0618,0;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;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-6.0981,-1.0643,0;-6.5668,-.181,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;

Duplicates CHEMBL5196524_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p0.sdf

Formula	C₂₈H₂₈FN₅O₂
MW	485.56
InChIKey	CMAJFWTWVSYOSY-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
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	4.13
logP	4.9999
PSA	90.12
MR	141.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.3269
PM7_Total_Energy_ev	-5802.96662
PM7_Electronic_Energy_ev	-49540.80787
PM7_Dipole_Debye	4.72195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	506.52
PM7_COSMO_Volue_cubic_ang	575.83
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.1437227527714704
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-[(4-fluorophenyl)methyl]-4-piperidyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CCN(CC5)Cc6ccc(cc6)F
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)F
InChI	1/C28H28FN5O2/c29-20-6-1-17(2-7-20)16-34-13-10-21(11-14-34)31-28(36)19-5-8-22-23-9-12-30-26(25(23)32-24(22)15-19)33-27(35)18-3-4-18/h1-2,5-9,12,15,18,21,32H,3-4,10-11,13-14,16H2,(H,31,36)(H,30,33,35)/f/h31,33H
InChI_3D	1S/C28H28FN5O2/c29-20-6-1-17(2-7-20)16-34-13-10-21(11-14-34)31-28(36)19-5-8-22-23-9-12-30-26(25(23)32-24(22)15-19)33-27(35)18-3-4-18/h1-2,5-9,12,15,18,21,32H,3-4,10-11,13-14,16H2,(H,31,36)(H,30,33,35)
AuxInfo	1/1/N:3,4,20,21,2,5,6,1,7,22,23,9,24,25,8,28,13,26,12,16,27,10,11,14,15,17,19,18,36,29,33,30,32,31,35,34/E:(1,2)(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1;s7s10;s2d8;s3d4;s8d10;d11;s5d6;s15;s12;;;s20;;;s22;s23;s19s20s21;s22s23;s13;s9d17;s14s15;s24s25s28;s17s19;s18s27;d18;d19;s16;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;s30;s32;s33;/rC:.9816,-.2059,0;;-8.0619,-.5583,0;-7.2485,-2.0909,0;-8.9498,-1.0295,0;-8.1364,-2.5621,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.2158,-1.0914,0;1.3429,1.4971,0;2.9705,1.497,0;-8.9916,-2.0338,0;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;-4.5194,1.3217,0;-3.7061,-.2109,0;-5.4073,.8504,0;-4.594,-.6821,0;5.5434,3.8156,0;-3.6733,.7886,0;-6.3324,-.6226,0;4.6201,.9615,0;2.1552,2.0893,0;-5.4491,-.1538,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-9.8749,-2.5026,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.0433,-.0587,0;-6.8243,-2.3556,0;-9.3728,-.763,0;-8.1528,-3.0618,0;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;-4.1838,1.6923,0;-4.8266,1.7162,0;-3.5515,-.6864,0;-3.211,-.1407,0;-5.5605,1.3264,0;-5.9028,.7832,0;-4.9274,-1.0547,0;-4.2857,-1.0758,0;5.102,4.0504,0;-3.4852,1.2519,0;-6.0981,-1.0643,0;-6.5668,-.181,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;
Duplicates	CHEMBL5196524_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p0.sdf