CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106356_s0_p0_t0 (6685)

Formula C₁₇H₁₉N₃O₂

MW 297.36

InChIKey YSXGWSPKNKLEGI-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.2097

PSA 74.21

MR 86.4236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.20103

PM7_Total_Energy_ev -3492.71004

PM7_Electronic_Energy_ev -24106.65955

PM7_Dipole_Debye 6.79672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 346.46

PM7_COSMO_Volue_cubic_ang 363.14

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.7902943234836703

OPENEYE_Name 4-methyl-~{N}-[~{N}-(2-phenoxyethyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)OCCNC(=N)NC(=O)c2ccc(cc2)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCCOc1ccccc1

InChI 1/C17H19N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/f/h18-20H

InChI_3D 1S/C17H19N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,19,20,21)

AuxInfo 1/1/N:15,1,2,3,8,9,6,7,4,5,16,17,11,10,12,13,14,18,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;w14;s13s14;s14s16;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0593,5.5104,0;-6.9268,4.0079,0;-6.9298,6.013,0;-7.7973,4.5105,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0622,4.5104,0;-7.8032,5.5156,0;0,2.0104,0;-5.1962,4.0104,0;-3.4641,4.0104,0;-8.6693,6.0156,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.4641,3.0104,0;-4.3301,4.5104,0;-2.5981,4.5104,0;-5.1962,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6259,5.7598,0;-6.926,3.5079,0;-6.9283,6.513,0;-8.2296,4.2592,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4193,6.4486,0;-8.9193,5.5826,0;-9.1023,6.2656,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,2.7604,0;-4.3301,5.0104,0;-2.5981,5.0104,0;

Duplicates CHEMBL106356_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t0.sdf

Formula	C₁₇H₁₉N₃O₂
MW	297.36
InChIKey	YSXGWSPKNKLEGI-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.2097
PSA	74.21
MR	86.4236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.20103
PM7_Total_Energy_ev	-3492.71004
PM7_Electronic_Energy_ev	-24106.65955
PM7_Dipole_Debye	6.79672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	346.46
PM7_COSMO_Volue_cubic_ang	363.14
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.7902943234836703
OPENEYE_Name	4-methyl-~{N}-[~{N}-(2-phenoxyethyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)OCCNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCCOc1ccccc1
InChI	1/C17H19N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/f/h18-20H
InChI_3D	1S/C17H19N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,19,20,21)
AuxInfo	1/1/N:15,1,2,3,8,9,6,7,4,5,16,17,11,10,12,13,14,18,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;w14;s13s14;s14s16;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0593,5.5104,0;-6.9268,4.0079,0;-6.9298,6.013,0;-7.7973,4.5105,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0622,4.5104,0;-7.8032,5.5156,0;0,2.0104,0;-5.1962,4.0104,0;-3.4641,4.0104,0;-8.6693,6.0156,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.4641,3.0104,0;-4.3301,4.5104,0;-2.5981,4.5104,0;-5.1962,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6259,5.7598,0;-6.926,3.5079,0;-6.9283,6.513,0;-8.2296,4.2592,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4193,6.4486,0;-8.9193,5.5826,0;-9.1023,6.2656,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,2.7604,0;-4.3301,5.0104,0;-2.5981,5.0104,0;
Duplicates	CHEMBL106356_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t0.sdf