CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188598 (102906)

Formula C₂₁H₁₉N₃O₂

MW 345.4

InChIKey FGXMIJWPDHEJKK-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.4433

PSA 66.15

MR 104.795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.70863

PM7_Total_Energy_ev -3983.60764

PM7_Electronic_Energy_ev -32348.58961

PM7_Dipole_Debye 3.37835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.943

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 357.56

PM7_COSMO_Volue_cubic_ang 415.91

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 7.943

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 2.488459224690012

OPENEYE_Name methyl ~{N}-[[1-(2-methyl-1~{H}-indol-3-yl)-2-naphthyl]amino]carbamate

SMILES c1ccc2c(c1)ccc(c2c3c4ccccc4[nH]c3C)NNC(=O)OC

Canonical_SMILES COC(=O)NNc1ccc2c(c1c1c(C)[nH]c3c1cccc3)cccc2

InChI 1/C21H19N3O2/c1-13-19(16-9-5-6-10-17(16)22-13)20-15-8-4-3-7-14(15)11-12-18(20)23-24-21(25)26-2/h3-12,22-23H,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H19N3O2/c1-13-19(16-9-5-6-10-17(16)22-13)20-15-8-4-3-7-14(15)11-12-18(20)23-24-21(25)26-2/h3-12,22-23H,1-2H3,(H,24,25)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,9,8,10,18,11,12,13,16,17,15,14,19,22,23,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d8;d5s8;d6s11;d7;s12;s13s14;d9s13;s10d14;d15;;s18;;s16s18;s17;s19s23;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:1.2219,-4.2136,0;.9137,-3.2563,0;;0,1.0058,0;2.2006,-4.4215,0;1.5842,-2.507,0;.868,-.4978,0;3.8533,-3.8906,0;.868,1.5138,0;4.5288,-3.1467,0;2.8754,-3.6813,0;2.566,-2.7244,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;1.736,1.0058,0;4.2194,-2.1898,0;3.2858,.5023,0;6.539,-.9171,0;4.2858,.5024,0;6.9032,.7762,0;2.6938,1.3169,0;4.8904,-1.4483,0;5.868,-1.6586,0;7.5166,-1.1274,0;6.2323,.0347,0;.8868,-4.5847,0;.4246,-3.1524,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3536,-4.8975,0;1.431,-2.031,0;.8677,-.9978,0;4.0064,-4.3666,0;.868,2.0138,0;5.0176,-3.2521,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;6.5325,1.1117,0;7.274,.4407,0;7.2387,1.147,0;2.8483,1.7924,0;4.737,-.9724,0;6.0214,-2.1345,0;

Duplicates ChEBI188598

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188598.sdf

Formula	C₂₁H₁₉N₃O₂
MW	345.4
InChIKey	FGXMIJWPDHEJKK-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.4433
PSA	66.15
MR	104.795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.70863
PM7_Total_Energy_ev	-3983.60764
PM7_Electronic_Energy_ev	-32348.58961
PM7_Dipole_Debye	3.37835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.943
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	357.56
PM7_COSMO_Volue_cubic_ang	415.91
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	7.943
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	2.488459224690012
OPENEYE_Name	methyl ~{N}-[[1-(2-methyl-1~{H}-indol-3-yl)-2-naphthyl]amino]carbamate
SMILES	c1ccc2c(c1)ccc(c2c3c4ccccc4[nH]c3C)NNC(=O)OC
Canonical_SMILES	COC(=O)NNc1ccc2c(c1c1c(C)[nH]c3c1cccc3)cccc2
InChI	1/C21H19N3O2/c1-13-19(16-9-5-6-10-17(16)22-13)20-15-8-4-3-7-14(15)11-12-18(20)23-24-21(25)26-2/h3-12,22-23H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H19N3O2/c1-13-19(16-9-5-6-10-17(16)22-13)20-15-8-4-3-7-14(15)11-12-18(20)23-24-21(25)26-2/h3-12,22-23H,1-2H3,(H,24,25)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,9,8,10,18,11,12,13,16,17,15,14,19,22,23,24,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d8;d5s8;d6s11;d7;s12;s13s14;d9s13;s10d14;d15;;s18;;s16s18;s17;s19s23;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:1.2219,-4.2136,0;.9137,-3.2563,0;;0,1.0058,0;2.2006,-4.4215,0;1.5842,-2.507,0;.868,-.4978,0;3.8533,-3.8906,0;.868,1.5138,0;4.5288,-3.1467,0;2.8754,-3.6813,0;2.566,-2.7244,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;1.736,1.0058,0;4.2194,-2.1898,0;3.2858,.5023,0;6.539,-.9171,0;4.2858,.5024,0;6.9032,.7762,0;2.6938,1.3169,0;4.8904,-1.4483,0;5.868,-1.6586,0;7.5166,-1.1274,0;6.2323,.0347,0;.8868,-4.5847,0;.4246,-3.1524,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3536,-4.8975,0;1.431,-2.031,0;.8677,-.9978,0;4.0064,-4.3666,0;.868,2.0138,0;5.0176,-3.2521,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;6.5325,1.1117,0;7.274,.4407,0;7.2387,1.147,0;2.8483,1.7924,0;4.737,-.9724,0;6.0214,-2.1345,0;
Duplicates	ChEBI188598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188598.sdf