CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105997_s0_p0_t1 (6277)

Formula C₁₈H₂₂N₃O

MW 296.39

InChIKey ZRPKAFVKHPVXSB-WAPVVTKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.9777

PSA 78.97

MR 90.6673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.2185

PM7_Total_Energy_ev -3355.86472

PM7_Electronic_Energy_ev -24534.61022

PM7_Dipole_Debye 11.7459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.608

PM7_LUMO_Energy_ev -4.355

PM7_COSMO_Area_square_ang 350.93

PM7_COSMO_Volue_cubic_ang 379.69

PM7_Electron_Affinity_ev 4.355

PM7_Ionization_Energy_ev 11.608

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -7.9815

PM7_Electronigativity_ev 7.9815

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 8.783171411829588

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(3-phenylpropyl)ammonium

SMILES c1ccc(cc1)CCC[NH+]=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCc1ccccc1)/N

InChI 1/C18H21N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H3,19,20,21,22)/p+1/fC18H22N3O/h20-21H,19H2/q+1

InChI_3D 1S/C18H22N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13,19H2,1H3,(H,21,22)/b20-18+

AuxInfo 1/1/N:15,1,2,3,17,6,7,16,8,9,4,5,18,11,12,10,13,14,19,21,20,22/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s14;s13s14;w14s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.4975,3.8779,0;-6.4975,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5027,3.8779,0;-7.5027,2.1429,0;-6,3.0104,0;-8.0104,3.0104,0;0,2.0104,0;-5,3.0104,0;-3.5,2.1444,0;-9.0104,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,1.2783,0;-4.5,2.1444,0;-3,3.0104,0;-4.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2469,4.3105,0;-6.2469,1.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.7514,4.3116,0;-7.7514,1.7092,0;-9.0104,3.5104,0;-9.0104,2.5104,0;-9.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3.25,.8453,0;-2.5,1.2783,0;-4.75,1.7114,0;-3.25,3.4434,0;

Duplicates CHEMBL105997_s0_p0_t1;CHEMBL105997_s0_p7_t0;CHEMBL105997_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t1.sdf

Formula	C₁₈H₂₂N₃O
MW	296.39
InChIKey	ZRPKAFVKHPVXSB-WAPVVTKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.9777
PSA	78.97
MR	90.6673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.2185
PM7_Total_Energy_ev	-3355.86472
PM7_Electronic_Energy_ev	-24534.61022
PM7_Dipole_Debye	11.7459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.608
PM7_LUMO_Energy_ev	-4.355
PM7_COSMO_Area_square_ang	350.93
PM7_COSMO_Volue_cubic_ang	379.69
PM7_Electron_Affinity_ev	4.355
PM7_Ionization_Energy_ev	11.608
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-7.9815
PM7_Electronigativity_ev	7.9815
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	8.783171411829588
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(3-phenylpropyl)ammonium
SMILES	c1ccc(cc1)CCC[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCc1ccccc1)/N
InChI	1/C18H21N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H3,19,20,21,22)/p+1/fC18H22N3O/h20-21H,19H2/q+1
InChI_3D	1S/C18H22N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13,19H2,1H3,(H,21,22)/b20-18+
AuxInfo	1/1/N:15,1,2,3,17,6,7,16,8,9,4,5,18,11,12,10,13,14,19,21,20,22/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s14;s13s14;w14s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.4975,3.8779,0;-6.4975,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5027,3.8779,0;-7.5027,2.1429,0;-6,3.0104,0;-8.0104,3.0104,0;0,2.0104,0;-5,3.0104,0;-3.5,2.1444,0;-9.0104,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,1.2783,0;-4.5,2.1444,0;-3,3.0104,0;-4.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2469,4.3105,0;-6.2469,1.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.7514,4.3116,0;-7.7514,1.7092,0;-9.0104,3.5104,0;-9.0104,2.5104,0;-9.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3.25,.8453,0;-2.5,1.2783,0;-4.75,1.7114,0;-3.25,3.4434,0;
Duplicates	CHEMBL105997_s0_p0_t1;CHEMBL105997_s0_p7_t0;CHEMBL105997_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t1.sdf