CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197661_p0_t0 (2540551)

Formula C₂₅H₃₀N₄O

MW 402.54

InChIKey FQZUQHHIRFLQES-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 5.2653

PSA 66.38

MR 121.442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.31618

PM7_Total_Energy_ev -4515.44496

PM7_Electronic_Energy_ev -41615.05959

PM7_Dipole_Debye 8.20561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 412.95

PM7_COSMO_Volue_cubic_ang 482.86

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.4415

PM7_Electronigativity_ev 4.4415

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 2.6299056459138783

OPENEYE_Name ~{N}-[(~{E})-(1,2,3,4-tetrahydroacridin-9-ylamino)methyleneamino]adamantane-1-carboxamide

SMILES c1ccc2c(c1)c(c3c(n2)CCCC3)NC=NNC(=O)C45CC6CC(C4)CC(C6)C5

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N/N=C/Nc1c2CCCCc2nc2c1cccc2

InChI 1/C25H30N4O/c30-24(25-12-16-9-17(13-25)11-18(10-16)14-25)29-27-15-26-23-19-5-1-3-7-21(19)28-22-8-4-2-6-20(22)23/h1,3,5,7,15-18H,2,4,6,8-14H2,(H,29,30)(H,26,27,28)/f/h26,29H

InChI_3D 1S/C25H30N4O/c30-24(25-12-16-9-17(13-25)11-18(10-16)14-25)29-27-15-26-23-19-5-1-3-7-21(19)28-22-8-4-2-6-20(22)23/h1,3,5,7,15-18H,2,4,6,8-14H2,(H,29,30)(H,26,27,28)/t16-,17+,18-,25-

AuxInfo 1/1/N:1,14,2,15,3,12,4,13,16,17,18,19,20,21,10,22,23,24,5,6,7,9,8,11,25,28,27,26,29,30/E:(9,10,11)(12,13,14)(16,17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;;s6;s9;s12;s13s14;;;;;;;s16s17s19;s16s18s20;s17s18s21;s11s19s20s21;s7d9;w10;s8s10;s11s27;d11;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;3.4612,2.759,0;4.3206,5.2613,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;6.3363,8.4381,0;7.4083,6.6796,0;6.7006,6.6006,0;5.5952,6.8257,0;5.0204,6.7599,0;6.0139,5.0904,0;6.5852,7.3629,0;5.9501,7.2615,0;6.9595,5.6162,0;5.1852,5.7636,0;2.6038,-1.5046,0;3.4585,3.759,0;2.5965,2.2567,0;4.3232,4.2613,0;3.4532,5.759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;3.8949,2.5102,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;6.7574,8.7077,0;5.941,8.7443,0;7.8478,6.4411,0;7.6886,7.0936,0;7.1994,6.566,0;6.8932,7.062,0;5.4917,7.3149,0;5.0968,6.8656,0;4.8328,7.2234,0;4.539,6.6245,0;5.652,4.7454,0;6.3103,4.6877,0;7.0107,7.6254,0;5.5666,7.5824,0;7.3316,5.2822,0;2.1628,2.5055,0;4.7569,4.0125,0;

Duplicates CHEMBL5197661_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197661_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197661_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197661_p0_t0.sdf

Formula	C₂₅H₃₀N₄O
MW	402.54
InChIKey	FQZUQHHIRFLQES-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	5.2653
PSA	66.38
MR	121.442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.31618
PM7_Total_Energy_ev	-4515.44496
PM7_Electronic_Energy_ev	-41615.05959
PM7_Dipole_Debye	8.20561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	412.95
PM7_COSMO_Volue_cubic_ang	482.86
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.4415
PM7_Electronigativity_ev	4.4415
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	2.6299056459138783
OPENEYE_Name	~{N}-[(~{E})-(1,2,3,4-tetrahydroacridin-9-ylamino)methyleneamino]adamantane-1-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)CCCC3)NC=NNC(=O)C45CC6CC(C4)CC(C6)C5
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N/N=C/Nc1c2CCCCc2nc2c1cccc2
InChI	1/C25H30N4O/c30-24(25-12-16-9-17(13-25)11-18(10-16)14-25)29-27-15-26-23-19-5-1-3-7-21(19)28-22-8-4-2-6-20(22)23/h1,3,5,7,15-18H,2,4,6,8-14H2,(H,29,30)(H,26,27,28)/f/h26,29H
InChI_3D	1S/C25H30N4O/c30-24(25-12-16-9-17(13-25)11-18(10-16)14-25)29-27-15-26-23-19-5-1-3-7-21(19)28-22-8-4-2-6-20(22)23/h1,3,5,7,15-18H,2,4,6,8-14H2,(H,29,30)(H,26,27,28)/t16-,17+,18-,25-
AuxInfo	1/1/N:1,14,2,15,3,12,4,13,16,17,18,19,20,21,10,22,23,24,5,6,7,9,8,11,25,28,27,26,29,30/E:(9,10,11)(12,13,14)(16,17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;;s6;s9;s12;s13s14;;;;;;;s16s17s19;s16s18s20;s17s18s21;s11s19s20s21;s7d9;w10;s8s10;s11s27;d11;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;3.4612,2.759,0;4.3206,5.2613,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;6.3363,8.4381,0;7.4083,6.6796,0;6.7006,6.6006,0;5.5952,6.8257,0;5.0204,6.7599,0;6.0139,5.0904,0;6.5852,7.3629,0;5.9501,7.2615,0;6.9595,5.6162,0;5.1852,5.7636,0;2.6038,-1.5046,0;3.4585,3.759,0;2.5965,2.2567,0;4.3232,4.2613,0;3.4532,5.759,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;3.8949,2.5102,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;6.7574,8.7077,0;5.941,8.7443,0;7.8478,6.4411,0;7.6886,7.0936,0;7.1994,6.566,0;6.8932,7.062,0;5.4917,7.3149,0;5.0968,6.8656,0;4.8328,7.2234,0;4.539,6.6245,0;5.652,4.7454,0;6.3103,4.6877,0;7.0107,7.6254,0;5.5666,7.5824,0;7.3316,5.2822,0;2.1628,2.5055,0;4.7569,4.0125,0;
Duplicates	CHEMBL5197661_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197661_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197661_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197661_p0_t0.sdf