CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186311 (100854)

Formula C₂₃H₃₁N₃O

MW 365.52

InChIKey UCTCCIPCJZKWEZ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 5

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 5.14

logP 5.316

PSA 46.92

MR 110.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.73423

PM7_Total_Energy_ev -4097.91365

PM7_Electronic_Energy_ev -37219.21928

PM7_Dipole_Debye 4.67802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 395.35

PM7_COSMO_Volue_cubic_ang 462.08

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.6742935555011025

OPENEYE_Name ~{N}-(1-adamantyl)-1-pentyl-indazole-3-carboxamide

SMILES c1ccc2c(c1)c(nn2CCCCC)C(=O)NC34CC5CC(C3)CC(C5)C4

Canonical_SMILES CCCCCn1nc(c2c1cccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)/t16-,17+,18-,23-

AuxInfo 1/1/N:19,20,21,1,2,22,3,4,23,9,10,11,12,13,14,15,16,17,5,6,7,8,18,26,24,25,27/E:(10,11,12)(13,14,15)(16,17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s12s13s14;;s19;s20;s21;s22;d7;s6s23s24;s8s18;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;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;4.2391,6.072,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;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;4.7146,5.9175,0;3.7635,6.2266,0;4.3936,6.5476,0;3.4545,5.2755,0;4.4055,4.9665,0;3.1454,4.3245,0;4.0965,4.0154,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3155,-1.1001,0;

Duplicates ChEBI186311

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186311.sdf

Formula	C₂₃H₃₁N₃O
MW	365.52
InChIKey	UCTCCIPCJZKWEZ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	5
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	5.14
logP	5.316
PSA	46.92
MR	110.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.73423
PM7_Total_Energy_ev	-4097.91365
PM7_Electronic_Energy_ev	-37219.21928
PM7_Dipole_Debye	4.67802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	395.35
PM7_COSMO_Volue_cubic_ang	462.08
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.6742935555011025
OPENEYE_Name	~{N}-(1-adamantyl)-1-pentyl-indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2CCCCC)C(=O)NC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	CCCCCn1nc(c2c1cccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)/t16-,17+,18-,23-
AuxInfo	1/1/N:19,20,21,1,2,22,3,4,23,9,10,11,12,13,14,15,16,17,5,6,7,8,18,26,24,25,27/E:(10,11,12)(13,14,15)(16,17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;;;;;s9s10s12;s9s11s13;s10s11s14;s12s13s14;;s19;s20;s21;s22;d7;s6s23s24;s8s18;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;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;4.2391,6.072,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;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;4.7146,5.9175,0;3.7635,6.2266,0;4.3936,6.5476,0;3.4545,5.2755,0;4.4055,4.9665,0;3.1454,4.3245,0;4.0965,4.0154,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3155,-1.1001,0;
Duplicates	ChEBI186311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186311.sdf