CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192570 (106126)

Formula C₂₅H₂₆FN₃O

MW 403.5

InChIKey MWBHSNBPUSKVDD-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.3132

PSA 46.92

MR 115.395

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.64142

PM7_Total_Energy_ev -4740.89056

PM7_Electronic_Energy_ev -41160.89869

PM7_Dipole_Debye 3.83877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 405.86

PM7_COSMO_Volue_cubic_ang 480.59

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.8038896401909192

OPENEYE_Name ~{N}-(1-adamantyl)-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

SMILES c1ccc2c(c1)c(nn2Cc3ccc(cc3)F)C(=O)NC45CC6CC(C4)CC(C6)C5

Canonical_SMILES Fc1ccc(cc1)Cn1nc(c2c1cccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)/f/h27H

InChI_3D 1S/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)/t17-,18+,19-,25-

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,16,17,18,19,20,25,10,21,22,23,12,9,11,13,14,24,30,28,26,27,29/E:(5,6)(7,8)(9,10,11)(12,13,14)(17,18,19)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;;;;;;;s15s16s18;s15s17s19;s16s17s20;s18s19s20;s10;d13;s11s25s26;s14s24;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s28;/rC:;0,1.0058,0;.868,-.4979,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9332,5.1309,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.363,-5.1828,0;5.3347,-4.5882,0;4.8602,-4.0572,0;3.8867,-3.4874,0;3.5023,-3.0548,0;5.3563,-2.4741,0;4.2657,-4.548,0;3.8602,-4.0488,0;5.7099,-3.4966,0;4.2899,-2.4227,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.1517,3.8555,0;4.6247,3.0519,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;3.4967,-5.6646,0;2.8642,-5.1473,0;5.8212,-4.7037,0;5.2672,-5.0836,0;5.2548,-4.3642,0;4.6959,-4.5294,0;3.4832,-3.7827,0;3.4888,-3.1846,0;3.0534,-3.275,0;3.2342,-2.6328,0;5.3169,-1.9756,0;5.8458,-2.3719,0;4.4075,-5.0275,0;3.3605,-4.0319,0;6.2099,-3.4961,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3155,-1.1001,0;

Duplicates ChEBI192570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192570.sdf

Formula	C₂₅H₂₆FN₃O
MW	403.5
InChIKey	MWBHSNBPUSKVDD-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.3132
PSA	46.92
MR	115.395
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.64142
PM7_Total_Energy_ev	-4740.89056
PM7_Electronic_Energy_ev	-41160.89869
PM7_Dipole_Debye	3.83877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	405.86
PM7_COSMO_Volue_cubic_ang	480.59
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.8038896401909192
OPENEYE_Name	~{N}-(1-adamantyl)-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2Cc3ccc(cc3)F)C(=O)NC45CC6CC(C4)CC(C6)C5
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(c2c1cccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)/f/h27H
InChI_3D	1S/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)/t17-,18+,19-,25-
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,16,17,18,19,20,25,10,21,22,23,12,9,11,13,14,24,30,28,26,27,29/E:(5,6)(7,8)(9,10,11)(12,13,14)(17,18,19)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;;;;;;;s15s16s18;s15s17s19;s16s17s20;s18s19s20;s10;d13;s11s25s26;s14s24;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s28;/rC:;0,1.0058,0;.868,-.4979,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9332,5.1309,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.363,-5.1828,0;5.3347,-4.5882,0;4.8602,-4.0572,0;3.8867,-3.4874,0;3.5023,-3.0548,0;5.3563,-2.4741,0;4.2657,-4.548,0;3.8602,-4.0488,0;5.7099,-3.4966,0;4.2899,-2.4227,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.1517,3.8555,0;4.6247,3.0519,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;3.4967,-5.6646,0;2.8642,-5.1473,0;5.8212,-4.7037,0;5.2672,-5.0836,0;5.2548,-4.3642,0;4.6959,-4.5294,0;3.4832,-3.7827,0;3.4888,-3.1846,0;3.0534,-3.275,0;3.2342,-2.6328,0;5.3169,-1.9756,0;5.8458,-2.3719,0;4.4075,-5.0275,0;3.3605,-4.0319,0;6.2099,-3.4961,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3155,-1.1001,0;
Duplicates	ChEBI192570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192570.sdf