CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110026_s0_p0 (10812)

Formula C₂₄H₂₅N₃O

MW 371.48

InChIKey IBIOBBJOSFKEEH-DIRLUKLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.9819

PSA 78.97

MR 116.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.04292

PM7_Total_Energy_ev -4139.12599

PM7_Electronic_Energy_ev -33524.84226

PM7_Dipole_Debye 1.24382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 413.95

PM7_COSMO_Volue_cubic_ang 464.49

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.5755173564753004

OPENEYE_Name 6-carbamimidoyl-~{N}-[3-(cyclopentylmethyl)phenyl]naphthalene-2-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2ccc3cc(ccc3c2)C(=N)N)CC4CCCC4

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)CC1CCCC1

InChI 1/C24H25N3O/c25-23(26)20-10-8-19-15-21(11-9-18(19)14-20)24(28)27-22-7-3-6-17(13-22)12-16-4-1-2-5-16/h3,6-11,13-16H,1-2,4-5,12H2,(H3,25,26)(H,27,28)/f/h25,27H,26H2

InChI_3D 1S/C24H25N3O/c25-23(26)20-10-8-19-15-21(11-9-18(19)14-20)24(28)27-22-7-3-6-17(13-22)12-16-4-1-2-5-16/h3,6-11,13-16H,1-2,4-5,12H2,(H3,25,26)(H,27,28)

AuxInfo 1/1/N:19,20,1,21,22,6,7,2,3,4,5,24,10,8,9,23,15,11,12,13,14,16,17,18,25,26,27,28/E:(1,2)(4,5)(25,26)/F:m/E:(1,2)(4,5)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;s19;s20;s21s22;s15s23;w17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s26;s26;s27;/rC:6.949,3.014,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.9458,4.014,0;6.0786,2.5112,0;.8679,-.4978,0;2.6012,1.5124,0;5.2107,4.0135,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;6.0811,4.5163,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;7.4863,8.0732,0;6.7439,8.7455,0;7.0785,7.1586,0;5.8735,8.2441,0;6.0843,7.2663,0;6.0822,5.5163,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.3824,2.7648,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3787,4.2642,0;6.0802,2.0112,0;.8677,-.9978,0;2.5999,2.0124,0;4.7783,4.2647,0;7.7811,8.4771,0;7.919,7.8226,0;6.4506,9.1505,0;7.1162,9.0793,0;7.5538,7.0034,0;6.9734,6.6698,0;5.3983,8.0888,0;5.67,8.7008,0;5.5871,7.2136,0;5.5822,5.5169,0;6.5822,5.5157,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;

Duplicates CHEMBL110026_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p0.sdf

Formula	C₂₄H₂₅N₃O
MW	371.48
InChIKey	IBIOBBJOSFKEEH-DIRLUKLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.9819
PSA	78.97
MR	116.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.04292
PM7_Total_Energy_ev	-4139.12599
PM7_Electronic_Energy_ev	-33524.84226
PM7_Dipole_Debye	1.24382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	413.95
PM7_COSMO_Volue_cubic_ang	464.49
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.5755173564753004
OPENEYE_Name	6-carbamimidoyl-~{N}-[3-(cyclopentylmethyl)phenyl]naphthalene-2-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc3cc(ccc3c2)C(=N)N)CC4CCCC4
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)CC1CCCC1
InChI	1/C24H25N3O/c25-23(26)20-10-8-19-15-21(11-9-18(19)14-20)24(28)27-22-7-3-6-17(13-22)12-16-4-1-2-5-16/h3,6-11,13-16H,1-2,4-5,12H2,(H3,25,26)(H,27,28)/f/h25,27H,26H2
InChI_3D	1S/C24H25N3O/c25-23(26)20-10-8-19-15-21(11-9-18(19)14-20)24(28)27-22-7-3-6-17(13-22)12-16-4-1-2-5-16/h3,6-11,13-16H,1-2,4-5,12H2,(H3,25,26)(H,27,28)
AuxInfo	1/1/N:19,20,1,21,22,6,7,2,3,4,5,24,10,8,9,23,15,11,12,13,14,16,17,18,25,26,27,28/E:(1,2)(4,5)(25,26)/F:m/E:(1,2)(4,5)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;s19;s20;s21s22;s15s23;w17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s26;s26;s27;/rC:6.949,3.014,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.9458,4.014,0;6.0786,2.5112,0;.8679,-.4978,0;2.6012,1.5124,0;5.2107,4.0135,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;6.0811,4.5163,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;7.4863,8.0732,0;6.7439,8.7455,0;7.0785,7.1586,0;5.8735,8.2441,0;6.0843,7.2663,0;6.0822,5.5163,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.3824,2.7648,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3787,4.2642,0;6.0802,2.0112,0;.8677,-.9978,0;2.5999,2.0124,0;4.7783,4.2647,0;7.7811,8.4771,0;7.919,7.8226,0;6.4506,9.1505,0;7.1162,9.0793,0;7.5538,7.0034,0;6.9734,6.6698,0;5.3983,8.0888,0;5.67,8.7008,0;5.5871,7.2136,0;5.5822,5.5169,0;6.5822,5.5157,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;
Duplicates	CHEMBL110026_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p0.sdf