CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196524_p7 (2539322)

Formula C₂₈H₂₉FN₅O₂

MW 486.57

InChIKey CMAJFWTWVSYOSY-ATASFIOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

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 4.13

logP 5.2141

PSA 91.32

MR 142.548

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.89423

PM7_Total_Energy_ev -5810.16048

PM7_Electronic_Energy_ev -49955.82237

PM7_Dipole_Debye 27.73591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev -4.157

PM7_COSMO_Area_square_ang 507.17

PM7_COSMO_Volue_cubic_ang 579.55

PM7_Electron_Affinity_ev 4.157

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 5.977

PM7_Global_Hardness_ev 2.9885

PM7_Global_Softness_ev 0.3346160281077464

PM7_Chemical_Potential_ev -7.1455

PM7_Electronigativity_ev 7.1455

PM7_Back_Donation_Energy_ev -0.747125

PM7_Electrophilicity_ev 8.54244106575205

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

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CC[NH+](CC5)Cc6ccc(cc6)F

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC28H29FN5O2/h31,33-34H/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.9816,-.2059,0;;-8.4411,1.3781,0;-8.8065,-.3179,0;-9.4237,1.5898,0;-9.7891,-.1062,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1374,.4253,0;1.3429,1.4971,0;2.9705,1.497,0;-10.1028,.8487,0;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;-7.1599,.2147,0;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;-11.0803,1.0593,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.105,1.7483,0;-8.6526,-.7937,0;-9.5755,2.0662,0;-10.1236,-.4779,0;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;-7.2652,-.2741,0;-7.0546,.7035,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.6359,-.6176,0;

Duplicates CHEMBL5196524_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p7.sdf

Formula	C₂₈H₂₉FN₅O₂
MW	486.57
InChIKey	CMAJFWTWVSYOSY-ATASFIOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
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	4.13
logP	5.2141
PSA	91.32
MR	142.548
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.89423
PM7_Total_Energy_ev	-5810.16048
PM7_Electronic_Energy_ev	-49955.82237
PM7_Dipole_Debye	27.73591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	-4.157
PM7_COSMO_Area_square_ang	507.17
PM7_COSMO_Volue_cubic_ang	579.55
PM7_Electron_Affinity_ev	4.157
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	5.977
PM7_Global_Hardness_ev	2.9885
PM7_Global_Softness_ev	0.3346160281077464
PM7_Chemical_Potential_ev	-7.1455
PM7_Electronigativity_ev	7.1455
PM7_Back_Donation_Energy_ev	-0.747125
PM7_Electrophilicity_ev	8.54244106575205
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NC5CC[NH+](CC5)Cc6ccc(cc6)F
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC28H29FN5O2/h31,33-34H/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.9816,-.2059,0;;-8.4411,1.3781,0;-8.8065,-.3179,0;-9.4237,1.5898,0;-9.7891,-.1062,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-8.1374,.4253,0;1.3429,1.4971,0;2.9705,1.497,0;-10.1028,.8487,0;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;-7.1599,.2147,0;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;-11.0803,1.0593,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.105,1.7483,0;-8.6526,-.7937,0;-9.5755,2.0662,0;-10.1236,-.4779,0;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;-7.2652,-.2741,0;-7.0546,.7035,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-5.6359,-.6176,0;
Duplicates	CHEMBL5196524_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196524_p7.sdf