CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186590_p7 (2528447)

Formula C₂₈H₂₉FN₅O₂

MW 486.57

InChIKey JDHVABVRILQXEP-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 138.94069

PM7_Total_Energy_ev -5810.15731

PM7_Electronic_Energy_ev -50064.0129

PM7_Dipole_Debye 28.53337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev -4.214

PM7_COSMO_Area_square_ang 507.75

PM7_COSMO_Volue_cubic_ang 580.31

PM7_Electron_Affinity_ev 4.214

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 5.911

PM7_Global_Hardness_ev 2.9555

PM7_Global_Softness_ev 0.33835222466587717

PM7_Chemical_Potential_ev -7.1695

PM7_Electronigativity_ev 7.1695

PM7_Back_Donation_Energy_ev -0.738875

PM7_Electrophilicity_ev 8.695944890881407

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

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

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1cccc(c1)F

InChI 1/C28H28FN5O2/c29-20-3-1-2-17(14-20)16-34-12-9-21(10-13-34)31-28(36)19-6-7-22-23-8-11-30-26(25(23)32-24(22)15-19)33-27(35)18-4-5-18/h1-3,6-8,11,14-15,18,21,32H,4-5,9-10,12-13,16H2,(H,31,36)(H,30,33,35)/p+1/fC28H29FN5O2/h31,33-34H/q+1

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

AuxInfo 1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,16,27,10,11,14,15,17,19,18,36,29,33,30,32,31,35,34/E:(4,5)(9,10)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;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:-9.4219,1.5917,0;.9816,-.2059,0;;-8.4452,1.3768,0;-10.0977,.8475,0;3.3258,-.2052,0;.3605,1.7075,0;-8.8132,-.3188,0;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;-9.7967,-.1115,0;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;-10.469,-.8519,0;-9.5737,2.0681,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.1091,1.747,0;-10.586,.955,0;3.1701,-.6803,0;.2068,2.1833,0;-8.6593,-.7946,0;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 CHEMBL5186590_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186590_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186590_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186590_p7.sdf

Formula	C₂₈H₂₉FN₅O₂
MW	486.57
InChIKey	JDHVABVRILQXEP-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	138.94069
PM7_Total_Energy_ev	-5810.15731
PM7_Electronic_Energy_ev	-50064.0129
PM7_Dipole_Debye	28.53337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	-4.214
PM7_COSMO_Area_square_ang	507.75
PM7_COSMO_Volue_cubic_ang	580.31
PM7_Electron_Affinity_ev	4.214
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	5.911
PM7_Global_Hardness_ev	2.9555
PM7_Global_Softness_ev	0.33835222466587717
PM7_Chemical_Potential_ev	-7.1695
PM7_Electronigativity_ev	7.1695
PM7_Back_Donation_Energy_ev	-0.738875
PM7_Electrophilicity_ev	8.695944890881407
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc(c1)F)C[NH+]2CCC(CC2)NC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1cccc(c1)F
InChI	1/C28H28FN5O2/c29-20-3-1-2-17(14-20)16-34-12-9-21(10-13-34)31-28(36)19-6-7-22-23-8-11-30-26(25(23)32-24(22)15-19)33-27(35)18-4-5-18/h1-3,6-8,11,14-15,18,21,32H,4-5,9-10,12-13,16H2,(H,31,36)(H,30,33,35)/p+1/fC28H29FN5O2/h31,33-34H/q+1
InChI_3D	1S/C28H28FN5O2/c29-20-3-1-2-17(14-20)16-34-12-9-21(10-13-34)31-28(36)19-6-7-22-23-8-11-30-26(25(23)32-24(22)15-19)33-27(35)18-4-5-18/h1-3,6-8,11,14-15,18,21,32H,4-5,9-10,12-13,16H2,(H,31,36)(H,30,33,35)/p+1
AuxInfo	1/1/N:1,4,5,20,21,3,2,6,22,23,9,24,25,8,7,28,13,26,12,16,27,10,11,14,15,17,19,18,36,29,33,30,32,31,35,34/E:(4,5)(9,10)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s2;s6s10;s3d7;s4d8;s7d10;d11;d5s8;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:-9.4219,1.5917,0;.9816,-.2059,0;;-8.4452,1.3768,0;-10.0977,.8475,0;3.3258,-.2052,0;.3605,1.7075,0;-8.8132,-.3188,0;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;-9.7967,-.1115,0;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;-10.469,-.8519,0;-9.5737,2.0681,0;1.1369,-.6812,0;-.3337,-.3724,0;-8.1091,1.747,0;-10.586,.955,0;3.1701,-.6803,0;.2068,2.1833,0;-8.6593,-.7946,0;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	CHEMBL5186590_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186590_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186590_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186590_p7.sdf