CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188061 (102428)

Formula C₂₀H₂₂N₂O₃

MW 338.41

InChIKey ROFVXGGUISEHAM-NRMKOEJHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.9648

PSA 81.42

MR 96.5836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.04344

PM7_Total_Energy_ev -4012.70338

PM7_Electronic_Energy_ev -29987.79507

PM7_Dipole_Debye 2.65143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 375.65

PM7_COSMO_Volue_cubic_ang 409.03

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.874299520766773

OPENEYE_Name [3-(3-carbamoylphenyl)phenyl] ~{N}-cyclohexylcarbamate

SMILES c1cc(cc(c1)C(=O)N)c2cccc(c2)OC(=O)NC3CCCCC3

Canonical_SMILES O=C(Oc1cccc(c1)c1cccc(c1)C(=O)N)NC1CCCCC1

InChI 1/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)/f/h22H,21H2

InChI_3D 1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,18,19,6,7,8,9,10,11,20,12,13,14,21,22,23,24,25/E:(2,3)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8s9;d5s7;d6s8;s11;;;s15;s15;s16;s17;s18s19;s13;s14s20;d13;d14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:-.8675,.4975,0;3.4678,-.0038,0;;2.6003,.4937,0;-.8675,1.5027,0;3.4678,-1.009,0;.8675,1.5027,0;1.7328,-1.009,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.6003,-1.5167,0;0,3.0104,0;3.4663,-3.0167,0;5.6658,-6.7822,0;4.6808,-6.6094,0;6.3123,-6.0192,0;4.3388,-5.6642,0;5.9703,-5.074,0;4.9819,-4.8917,0;.866,3.5104,0;3.4663,-4.0167,0;-.866,3.5104,0;4.3324,-2.5167,0;2.6003,-2.5167,0;-1.3001,.2469,0;3.9004,.2469,0;0,-.5,0;2.6003,.9937,0;-1.3012,1.7514,0;3.9015,-1.2577,0;1.3012,1.7514,0;1.2991,-1.2577,0;6.098,-7.0334,0;5.4943,-7.2518,0;4.6807,-7.1094,0;4.1883,-6.6958,0;6.746,-5.7705,0;6.6322,-6.4035,0;3.9058,-5.9142,0;4.0167,-5.2818,0;5.9733,-4.574,0;6.4631,-4.9891,0;5.1547,-4.4225,0;.866,4.0104,0;1.299,3.2604,0;3.0333,-4.2667,0;

Duplicates ChEBI188061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188061.sdf

Formula	C₂₀H₂₂N₂O₃
MW	338.41
InChIKey	ROFVXGGUISEHAM-NRMKOEJHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.9648
PSA	81.42
MR	96.5836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.04344
PM7_Total_Energy_ev	-4012.70338
PM7_Electronic_Energy_ev	-29987.79507
PM7_Dipole_Debye	2.65143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	375.65
PM7_COSMO_Volue_cubic_ang	409.03
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.874299520766773
OPENEYE_Name	[3-(3-carbamoylphenyl)phenyl] ~{N}-cyclohexylcarbamate
SMILES	c1cc(cc(c1)C(=O)N)c2cccc(c2)OC(=O)NC3CCCCC3
Canonical_SMILES	O=C(Oc1cccc(c1)c1cccc(c1)C(=O)N)NC1CCCCC1
InChI	1/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)/f/h22H,21H2
InChI_3D	1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,18,19,6,7,8,9,10,11,20,12,13,14,21,22,23,24,25/E:(2,3)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8s9;d5s7;d6s8;s11;;;s15;s15;s16;s17;s18s19;s13;s14s20;d13;d14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:-.8675,.4975,0;3.4678,-.0038,0;;2.6003,.4937,0;-.8675,1.5027,0;3.4678,-1.009,0;.8675,1.5027,0;1.7328,-1.009,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;2.6003,-1.5167,0;0,3.0104,0;3.4663,-3.0167,0;5.6658,-6.7822,0;4.6808,-6.6094,0;6.3123,-6.0192,0;4.3388,-5.6642,0;5.9703,-5.074,0;4.9819,-4.8917,0;.866,3.5104,0;3.4663,-4.0167,0;-.866,3.5104,0;4.3324,-2.5167,0;2.6003,-2.5167,0;-1.3001,.2469,0;3.9004,.2469,0;0,-.5,0;2.6003,.9937,0;-1.3012,1.7514,0;3.9015,-1.2577,0;1.3012,1.7514,0;1.2991,-1.2577,0;6.098,-7.0334,0;5.4943,-7.2518,0;4.6807,-7.1094,0;4.1883,-6.6958,0;6.746,-5.7705,0;6.6322,-6.4035,0;3.9058,-5.9142,0;4.0167,-5.2818,0;5.9733,-4.574,0;6.4631,-4.9891,0;5.1547,-4.4225,0;.866,4.0104,0;1.299,3.2604,0;3.0333,-4.2667,0;
Duplicates	ChEBI188061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188061.sdf