CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105929_p7 (6189)

Formula C₁₈H₂₂N₃O

MW 296.39

InChIKey HAZYNDYPJCTQNO-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 5

Unbranched_Chain 1

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 3.63

logP 4.8

PSA 78.97

MR 91.3843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.24889

PM7_Total_Energy_ev -3355.99092

PM7_Electronic_Energy_ev -26422.82233

PM7_Dipole_Debye 4.20049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.767

PM7_LUMO_Energy_ev -4.434

PM7_COSMO_Area_square_ang 323.6

PM7_COSMO_Volue_cubic_ang 380.91

PM7_Electron_Affinity_ev 4.434

PM7_Ionization_Energy_ev 12.767

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -8.6005

PM7_Electronigativity_ev 8.6005

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 8.876587093483739

OPENEYE_Name (~{Z})-[amino-[(4-methylbenzoyl)amino]methylene]-(2-isopropylphenyl)ammonium

SMILES c1ccc(c(c1)C(C)C)[NH+]=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/c1ccccc1C(C)C)/N

InChI 1/C18H21N3O/c1-12(2)15-6-4-5-7-16(15)20-18(19)21-17(22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H3,19,20,21,22)/p+1/fC18H22N3O/h20-21H,19H2/q+1

InChI_3D 1S/C18H22N3O/c1-12(2)15-6-4-5-7-16(15)20-18(19)21-17(22)14-10-8-13(3)9-11-14/h4-12,20H,19H2,1-3H3,(H,21,22)/b20-18-

AuxInfo 1/1/N:16,17,15,1,2,5,8,6,7,3,4,18,10,9,11,12,13,14,20,19,21,22/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s6d7;d5;d8s11;s9;;s10;;;s11s16s17;s12w14;s14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s20;s21;s19;/rC:;-.8675,.4975,0;-2.5996,7.2579,0;-.8646,7.2579,0;.8675,.4975,0;-2.5996,8.2631,0;-.8646,8.2631,0;-.8675,1.5027,0;-1.7321,6.7604,0;-1.7321,8.7708,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-1.7321,9.7708,0;2.8831,1.5057,0;3.2531,2.8707,0;2.3856,2.3732,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;-2.5981,5.2604,0;0,-.5,0;-1.3001,.2469,0;-3.0322,7.0073,0;-.4319,7.0073,0;1.3001,.2469,0;-3.0333,8.5118,0;-.4308,8.5118,0;-1.3012,1.7514,0;-2.2321,9.7708,0;-1.2321,9.7708,0;-1.7321,10.2708,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;2.1369,2.807,0;-2.1651,4.0104,0;-1.7321,3.2604,0;-.433,5.5104,0;.433,4.0104,0;

Duplicates CHEMBL105929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p7.sdf

Formula	C₁₈H₂₂N₃O
MW	296.39
InChIKey	HAZYNDYPJCTQNO-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	5
Unbranched_Chain	1
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	3.63
logP	4.8
PSA	78.97
MR	91.3843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.24889
PM7_Total_Energy_ev	-3355.99092
PM7_Electronic_Energy_ev	-26422.82233
PM7_Dipole_Debye	4.20049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.767
PM7_LUMO_Energy_ev	-4.434
PM7_COSMO_Area_square_ang	323.6
PM7_COSMO_Volue_cubic_ang	380.91
PM7_Electron_Affinity_ev	4.434
PM7_Ionization_Energy_ev	12.767
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-8.6005
PM7_Electronigativity_ev	8.6005
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	8.876587093483739
OPENEYE_Name	(~{Z})-[amino-[(4-methylbenzoyl)amino]methylene]-(2-isopropylphenyl)ammonium
SMILES	c1ccc(c(c1)C(C)C)[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/c1ccccc1C(C)C)/N
InChI	1/C18H21N3O/c1-12(2)15-6-4-5-7-16(15)20-18(19)21-17(22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H3,19,20,21,22)/p+1/fC18H22N3O/h20-21H,19H2/q+1
InChI_3D	1S/C18H22N3O/c1-12(2)15-6-4-5-7-16(15)20-18(19)21-17(22)14-10-8-13(3)9-11-14/h4-12,20H,19H2,1-3H3,(H,21,22)/b20-18-
AuxInfo	1/1/N:16,17,15,1,2,5,8,6,7,3,4,18,10,9,11,12,13,14,20,19,21,22/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s6d7;d5;d8s11;s9;;s10;;;s11s16s17;s12w14;s14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s20;s21;s19;/rC:;-.8675,.4975,0;-2.5996,7.2579,0;-.8646,7.2579,0;.8675,.4975,0;-2.5996,8.2631,0;-.8646,8.2631,0;-.8675,1.5027,0;-1.7321,6.7604,0;-1.7321,8.7708,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-1.7321,9.7708,0;2.8831,1.5057,0;3.2531,2.8707,0;2.3856,2.3732,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;-2.5981,5.2604,0;0,-.5,0;-1.3001,.2469,0;-3.0322,7.0073,0;-.4319,7.0073,0;1.3001,.2469,0;-3.0333,8.5118,0;-.4308,8.5118,0;-1.3012,1.7514,0;-2.2321,9.7708,0;-1.2321,9.7708,0;-1.7321,10.2708,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;2.1369,2.807,0;-2.1651,4.0104,0;-1.7321,3.2604,0;-.433,5.5104,0;.433,4.0104,0;
Duplicates	CHEMBL105929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105929_p7.sdf