CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111471_s0_p7 (12506)

Formula C₂₁H₂₂N₃O₂

MW 348.42

InChIKey RNMLDMHQKBIMRF-RKZSVQSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.2506

PSA 90.37

MR 106.495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.37396

PM7_Total_Energy_ev -4019.08155

PM7_Electronic_Energy_ev -30737.31943

PM7_Dipole_Debye 32.02121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.368

PM7_LUMO_Energy_ev -4.947

PM7_COSMO_Area_square_ang 386.69

PM7_COSMO_Volue_cubic_ang 425.84

PM7_Electron_Affinity_ev 4.947

PM7_Ionization_Energy_ev 10.368

PM7_Energy_Gap_ev 5.421

PM7_Global_Hardness_ev 2.7105

PM7_Global_Softness_ev 0.3689356207341819

PM7_Chemical_Potential_ev -7.6575

PM7_Electronigativity_ev 7.6575

PM7_Back_Donation_Energy_ev -0.677625

PM7_Electrophilicity_ev 10.816695489762036

OPENEYE_Name [amino-[6-[(3-isopropoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc(c1)OC(C)C)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N

Canonical_SMILES CC(Oc1cccc(c1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)C

InChI 1/C21H21N3O2/c1-13(2)26-19-5-3-4-18(12-19)24-21(25)17-9-7-14-10-16(20(22)23)8-6-15(14)11-17/h3-13H,1-2H3,(H3,22,23)(H,24,25)/p+1/fC21H22N3O2/h24H,22-23H2/q+1

InChI_3D 1S/C21H22N3O2/c1-13(2)26-19-5-3-4-18(12-19)24-21(25)17-9-7-14-10-16(20(22)23)8-6-15(14)11-17/h3-13H,22-23H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:19,20,1,6,7,2,3,4,5,8,9,10,21,11,12,13,14,15,16,17,18,22,23,24,25,26/E:(1,2)(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;;s19s20;d17;s17;s15s18;d18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s24;s22;/rC:6.94,3.0063,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0719,2.5098,0;6.9412,4.0115,0;.8679,-.4978,0;2.6012,1.5124,0;5.2062,4.0136,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;6.0743,4.5202,0;-.8653,-.5012,0;4.3394,1.5081,0;7.8087,6.5182,0;6.4431,6.8858,0;6.9421,6.0192,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;6.0755,5.5202,0;7.3724,2.7552,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0713,2.0098,0;7.3752,4.2597,0;.8677,-.9978,0;2.5999,2.0124,0;4.7727,4.2628,0;8.0582,6.0849,0;7.5592,6.9515,0;8.242,6.7677,0;6.0098,6.6363,0;6.8764,7.1353,0;6.1936,7.3191,0;7.1916,5.5859,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;

Duplicates CHEMBL111471_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111471_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111471_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111471_s0_p7.sdf

Formula	C₂₁H₂₂N₃O₂
MW	348.42
InChIKey	RNMLDMHQKBIMRF-RKZSVQSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.2506
PSA	90.37
MR	106.495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.37396
PM7_Total_Energy_ev	-4019.08155
PM7_Electronic_Energy_ev	-30737.31943
PM7_Dipole_Debye	32.02121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.368
PM7_LUMO_Energy_ev	-4.947
PM7_COSMO_Area_square_ang	386.69
PM7_COSMO_Volue_cubic_ang	425.84
PM7_Electron_Affinity_ev	4.947
PM7_Ionization_Energy_ev	10.368
PM7_Energy_Gap_ev	5.421
PM7_Global_Hardness_ev	2.7105
PM7_Global_Softness_ev	0.3689356207341819
PM7_Chemical_Potential_ev	-7.6575
PM7_Electronigativity_ev	7.6575
PM7_Back_Donation_Energy_ev	-0.677625
PM7_Electrophilicity_ev	10.816695489762036
OPENEYE_Name	[amino-[6-[(3-isopropoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc(c1)OC(C)C)NC(=O)c2ccc3cc(ccc3c2)C(=[NH2+])N
Canonical_SMILES	CC(Oc1cccc(c1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)C
InChI	1/C21H21N3O2/c1-13(2)26-19-5-3-4-18(12-19)24-21(25)17-9-7-14-10-16(20(22)23)8-6-15(14)11-17/h3-13H,1-2H3,(H3,22,23)(H,24,25)/p+1/fC21H22N3O2/h24H,22-23H2/q+1
InChI_3D	1S/C21H22N3O2/c1-13(2)26-19-5-3-4-18(12-19)24-21(25)17-9-7-14-10-16(20(22)23)8-6-15(14)11-17/h3-13H,22-23H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:19,20,1,6,7,2,3,4,5,8,9,10,21,11,12,13,14,15,16,17,18,22,23,24,25,26/E:(1,2)(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;;s19s20;d17;s17;s15s18;d18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s24;s22;/rC:6.94,3.0063,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0719,2.5098,0;6.9412,4.0115,0;.8679,-.4978,0;2.6012,1.5124,0;5.2062,4.0136,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;6.0743,4.5202,0;-.8653,-.5012,0;4.3394,1.5081,0;7.8087,6.5182,0;6.4431,6.8858,0;6.9421,6.0192,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;6.0755,5.5202,0;7.3724,2.7552,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0713,2.0098,0;7.3752,4.2597,0;.8677,-.9978,0;2.5999,2.0124,0;4.7727,4.2628,0;8.0582,6.0849,0;7.5592,6.9515,0;8.242,6.7677,0;6.0098,6.6363,0;6.8764,7.1353,0;6.1936,7.3191,0;7.1916,5.5859,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;
Duplicates	CHEMBL111471_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111471_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111471_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111471_s0_p7.sdf