CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110026_s0_p7 (10813)

Formula C₂₄H₂₆N₃O

MW 372.49

InChIKey IBIOBBJOSFKEEH-QIURMJKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 6.1961

PSA 81.14

MR 117.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.03994

PM7_Total_Energy_ev -4146.68087

PM7_Electronic_Energy_ev -33864.6155

PM7_Dipole_Debye 33.7023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev -4.914

PM7_COSMO_Area_square_ang 415.79

PM7_COSMO_Volue_cubic_ang 465.77

PM7_Electron_Affinity_ev 4.914

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 5.666

PM7_Global_Hardness_ev 2.833

PM7_Global_Softness_ev 0.35298270384751146

PM7_Chemical_Potential_ev -7.747

PM7_Electronigativity_ev 7.747

PM7_Back_Donation_Energy_ev -0.70825

PM7_Electrophilicity_ev 10.592306565478292

OPENEYE_Name [amino-[6-[[3-(cyclopentylmethyl)phenyl]carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc(c1)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N)CC4CCCC4

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC24H26N3O/h27H,25-26H2/q+1

InChI_3D 1S/C24H26N3O/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,1-2,4-5,12,25-26H2,(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:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;s19;s20;s21s22;s15s23;d17;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;s25;/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;-.4305,-1.7506,0;

Duplicates CHEMBL110026_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p7.sdf

Formula	C₂₄H₂₆N₃O
MW	372.49
InChIKey	IBIOBBJOSFKEEH-QIURMJKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	6.1961
PSA	81.14
MR	117.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.03994
PM7_Total_Energy_ev	-4146.68087
PM7_Electronic_Energy_ev	-33864.6155
PM7_Dipole_Debye	33.7023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	-4.914
PM7_COSMO_Area_square_ang	415.79
PM7_COSMO_Volue_cubic_ang	465.77
PM7_Electron_Affinity_ev	4.914
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	5.666
PM7_Global_Hardness_ev	2.833
PM7_Global_Softness_ev	0.35298270384751146
PM7_Chemical_Potential_ev	-7.747
PM7_Electronigativity_ev	7.747
PM7_Back_Donation_Energy_ev	-0.70825
PM7_Electrophilicity_ev	10.592306565478292
OPENEYE_Name	[amino-[6-[[3-(cyclopentylmethyl)phenyl]carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc(c1)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N)CC4CCCC4
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC24H26N3O/h27H,25-26H2/q+1
InChI_3D	1S/C24H26N3O/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,1-2,4-5,12,25-26H2,(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:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;s19;s20;s21s22;s15s23;d17;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;s25;/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;-.4305,-1.7506,0;
Duplicates	CHEMBL110026_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110026_s0_p7.sdf