CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186830 (101316)

Formula C₂₄H₃₁FN₂O

MW 382.52

InChIKey COYHGVCHRRXECF-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 5.8706

PSA 34.03

MR 112.434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.51146

PM7_Total_Energy_ev -4500.76165

PM7_Electronic_Energy_ev -39577.57339

PM7_Dipole_Debye 7.57935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 407.14

PM7_COSMO_Volue_cubic_ang 476.72

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.262509564164649

OPENEYE_Name ~{N}-(1-adamantyl)-1-(5-fluoropentyl)indole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2CCCCCF)C(=O)NC34CC5CC(C3)CC(C5)C4

Canonical_SMILES FCCCCCn1cc(c2c1cccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C24H31FN2O/c25-8-4-1-5-9-27-16-21(20-6-2-3-7-22(20)27)23(28)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2,(H,26,28)/f/h26H

InChI_3D 1S/C24H31FN2O/c25-8-4-1-5-9-27-16-21(20-6-2-3-7-22(20)27)23(28)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2,(H,26,28)/t17-,18+,19-,24-

AuxInfo 1/1/N:20,1,2,22,21,3,4,24,23,10,11,12,13,14,15,5,16,17,18,6,7,8,9,19,28,26,25,27/E:(10,11,12)(13,14,15)(17,18,19)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;s20;s20;s21;s22;s5s8s23;s9s19;d9;s24;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.363,-5.1827,0;5.3347,-4.5881,0;4.8602,-4.0571,0;3.8867,-3.4873,0;3.5023,-3.0547,0;5.3563,-2.474,0;4.2657,-4.5479,0;3.8602,-4.0487,0;5.7099,-3.4965,0;4.2899,-2.4226,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.5478,7.0233,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4967,-5.6645,0;2.8642,-5.1472,0;5.8212,-4.7036,0;5.2672,-5.0835,0;5.2548,-4.3641,0;4.6959,-4.5293,0;3.4832,-3.7826,0;3.4888,-3.1845,0;3.0534,-3.2749,0;3.2342,-2.6327,0;5.3169,-1.9755,0;5.8457,-2.3718,0;4.4075,-5.0274,0;3.3605,-4.0318,0;6.2099,-3.496,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3155,-1.1,0;

Duplicates ChEBI186830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186830.sdf

Formula	C₂₄H₃₁FN₂O
MW	382.52
InChIKey	COYHGVCHRRXECF-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	5.8706
PSA	34.03
MR	112.434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.51146
PM7_Total_Energy_ev	-4500.76165
PM7_Electronic_Energy_ev	-39577.57339
PM7_Dipole_Debye	7.57935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	407.14
PM7_COSMO_Volue_cubic_ang	476.72
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.262509564164649
OPENEYE_Name	~{N}-(1-adamantyl)-1-(5-fluoropentyl)indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2CCCCCF)C(=O)NC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	FCCCCCn1cc(c2c1cccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C24H31FN2O/c25-8-4-1-5-9-27-16-21(20-6-2-3-7-22(20)27)23(28)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2,(H,26,28)/f/h26H
InChI_3D	1S/C24H31FN2O/c25-8-4-1-5-9-27-16-21(20-6-2-3-7-22(20)27)23(28)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2,(H,26,28)/t17-,18+,19-,24-
AuxInfo	1/1/N:20,1,2,22,21,3,4,24,23,10,11,12,13,14,15,5,16,17,18,6,7,8,9,19,28,26,25,27/E:(10,11,12)(13,14,15)(17,18,19)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;s20;s20;s21;s22;s5s8s23;s9s19;d9;s24;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.363,-5.1827,0;5.3347,-4.5881,0;4.8602,-4.0571,0;3.8867,-3.4873,0;3.5023,-3.0547,0;5.3563,-2.474,0;4.2657,-4.5479,0;3.8602,-4.0487,0;5.7099,-3.4965,0;4.2899,-2.4226,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.5478,7.0233,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4967,-5.6645,0;2.8642,-5.1472,0;5.8212,-4.7036,0;5.2672,-5.0835,0;5.2548,-4.3641,0;4.6959,-4.5293,0;3.4832,-3.7826,0;3.4888,-3.1845,0;3.0534,-3.2749,0;3.2342,-2.6327,0;5.3169,-1.9755,0;5.8457,-2.3718,0;4.4075,-5.0274,0;3.3605,-4.0318,0;6.2099,-3.496,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3155,-1.1,0;
Duplicates	ChEBI186830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186830.sdf