CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106610_s0_p0_t1 (6985)

Formula C₂₀H₂₆N₃O

MW 324.45

InChIKey HSVNNPJEZQWEKQ-HADOXMHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 6

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 4.18

logP 4.7579

PSA 78.97

MR 100.281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.97853

PM7_Total_Energy_ev -3655.8023

PM7_Electronic_Energy_ev -27814.59469

PM7_Dipole_Debye 15.95291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.098

PM7_LUMO_Energy_ev -4.354

PM7_COSMO_Area_square_ang 393.36

PM7_COSMO_Volue_cubic_ang 422.59

PM7_Electron_Affinity_ev 4.354

PM7_Ionization_Energy_ev 11.098

PM7_Energy_Gap_ev 6.744

PM7_Global_Hardness_ev 3.372

PM7_Global_Softness_ev 0.29655990510083036

PM7_Chemical_Potential_ev -7.726

PM7_Electronigativity_ev 7.726

PM7_Back_Donation_Energy_ev -0.843

PM7_Electrophilicity_ev 8.850989916963227

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(5-phenylpentyl)ammonium

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

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCCCc1ccccc1)/N

InChI 1/C20H25N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H3,21,22,23,24)/p+1/fC20H26N3O/h22-23H,21H2/q+1

InChI_3D 1S/C20H26N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14,22H,3,6-7,10,15,21H2,1H3,(H,23,24)/b22-20+

AuxInfo 1/1/N:15,1,18,2,3,17,19,6,7,16,8,9,4,5,20,11,12,10,13,14,21,23,22,24/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;s19;s14;s13s14;w14s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-8.4975,3.8779,0;-8.4975,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-9.5027,3.8779,0;-9.5027,2.1429,0;-8,3.0104,0;-10.0104,3.0104,0;0,2.0104,0;-7,3.0104,0;-5.5,2.1444,0;-11.0104,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-4,3.0104,0;-5,1.2783,0;-6.5,2.1444,0;-5,3.0104,0;-6.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2469,4.3105,0;-8.2469,1.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7514,4.3116,0;-9.7514,1.7091,0;-11.0104,3.5104,0;-11.0104,2.5104,0;-11.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3,3.5104,0;-3,2.5104,0;-4,3.5104,0;-4,2.5104,0;-5.25,.8453,0;-4.5,1.2783,0;-6.75,1.7114,0;-5.25,3.4434,0;

Duplicates CHEMBL106610_s0_p0_t1;CHEMBL106610_s0_p7_t0;CHEMBL106610_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t1.sdf

Formula	C₂₀H₂₆N₃O
MW	324.45
InChIKey	HSVNNPJEZQWEKQ-HADOXMHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	6
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	4.18
logP	4.7579
PSA	78.97
MR	100.281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.97853
PM7_Total_Energy_ev	-3655.8023
PM7_Electronic_Energy_ev	-27814.59469
PM7_Dipole_Debye	15.95291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.098
PM7_LUMO_Energy_ev	-4.354
PM7_COSMO_Area_square_ang	393.36
PM7_COSMO_Volue_cubic_ang	422.59
PM7_Electron_Affinity_ev	4.354
PM7_Ionization_Energy_ev	11.098
PM7_Energy_Gap_ev	6.744
PM7_Global_Hardness_ev	3.372
PM7_Global_Softness_ev	0.29655990510083036
PM7_Chemical_Potential_ev	-7.726
PM7_Electronigativity_ev	7.726
PM7_Back_Donation_Energy_ev	-0.843
PM7_Electrophilicity_ev	8.850989916963227
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(5-phenylpentyl)ammonium
SMILES	c1ccc(cc1)CCCCC[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCCCc1ccccc1)/N
InChI	1/C20H25N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H3,21,22,23,24)/p+1/fC20H26N3O/h22-23H,21H2/q+1
InChI_3D	1S/C20H26N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14,22H,3,6-7,10,15,21H2,1H3,(H,23,24)/b22-20+
AuxInfo	1/1/N:15,1,18,2,3,17,19,6,7,16,8,9,4,5,20,11,12,10,13,14,21,23,22,24/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;s19;s14;s13s14;w14s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-8.4975,3.8779,0;-8.4975,2.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-9.5027,3.8779,0;-9.5027,2.1429,0;-8,3.0104,0;-10.0104,3.0104,0;0,2.0104,0;-7,3.0104,0;-5.5,2.1444,0;-11.0104,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-4,3.0104,0;-5,1.2783,0;-6.5,2.1444,0;-5,3.0104,0;-6.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2469,4.3105,0;-8.2469,1.7102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7514,4.3116,0;-9.7514,1.7091,0;-11.0104,3.5104,0;-11.0104,2.5104,0;-11.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;-3,3.5104,0;-3,2.5104,0;-4,3.5104,0;-4,2.5104,0;-5.25,.8453,0;-4.5,1.2783,0;-6.75,1.7114,0;-5.25,3.4434,0;
Duplicates	CHEMBL106610_s0_p0_t1;CHEMBL106610_s0_p7_t0;CHEMBL106610_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t1.sdf