CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183678 (98463)

Formula C₂₂H₁₇NO₄

MW 359.38

InChIKey CNAVPEPPAVHHKN-DVIAZDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.8188

PSA 75.63

MR 101.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.20604

PM7_Total_Energy_ev -4298.95097

PM7_Electronic_Energy_ev -33521.05556

PM7_Dipole_Debye 1.10648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 367.47

PM7_COSMO_Volue_cubic_ang 415.17

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.8975488872218054

OPENEYE_Name 2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)benzoic acid

SMILES c1ccc2c(c1)-c3ccccc3C2COC(=O)Nc4ccccc4C(=O)O

Canonical_SMILES O=C(Nc1ccccc1C(=O)O)OCC1c2ccccc2c2c1cccc2

InChI 1/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25)/f/h23-24H

InChI_3D 1S/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25)

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,10,11,9,12,22,13,14,16,17,15,21,18,19,20,23,24,26,25,27/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)(24,25)/F:1,2,4,5,3,6,7,8,10,11,9,12,22,13,14,16,17,15,21,18,19,20,23,26,24,25,27/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s13;d11s14;d12s15;s15;;s16s17;s21;s18s20;d19;d20;s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s22;s23;s26;/rC:.3065,-.9587,0;4.6229,-.9863,0;1.1837,7.7204,0;;4.9434,-.0258,0;1.8564,6.9805,0;1.2916,-1.175,0;3.631,-1.1862,0;.2053,7.5134,0;.6786,.7423,0;4.2719,.7349,0;1.5477,6.0239,0;1.9631,-.4291,0;2.9631,-.4326,0;-.1035,6.5568,0;1.6566,.5296,0;3.2835,.528,0;.5662,5.8072,0;-1.0818,6.3498,0;.9296,4.1137,0;2.4666,1.122,0;1.2931,2.4202,0;.259,4.8555,0;-1.3918,5.3991,0;1.9074,4.3235,0;-1.7502,7.0936,0;.6225,3.162,0;-.0302,-1.3284,0;4.954,-1.3609,0;1.3372,8.1962,0;-.4884,.107,0;5.4334,.0738,0;2.3451,7.0861,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.1295,7.8848,0;.527,1.2188,0;4.4295,1.2094,0;1.8841,5.654,0;2.8009,1.4938,0;1.664,2.7555,0;.9222,2.0849,0;-.2298,4.7506,0;-2.2394,6.9902,0;

Duplicates ChEBI183678

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183678.sdf

Formula	C₂₂H₁₇NO₄
MW	359.38
InChIKey	CNAVPEPPAVHHKN-DVIAZDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.8188
PSA	75.63
MR	101.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.20604
PM7_Total_Energy_ev	-4298.95097
PM7_Electronic_Energy_ev	-33521.05556
PM7_Dipole_Debye	1.10648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	367.47
PM7_COSMO_Volue_cubic_ang	415.17
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.8975488872218054
OPENEYE_Name	2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILES	c1ccc2c(c1)-c3ccccc3C2COC(=O)Nc4ccccc4C(=O)O
Canonical_SMILES	O=C(Nc1ccccc1C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI	1/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25)/f/h23-24H
InChI_3D	1S/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25)
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,10,11,9,12,22,13,14,16,17,15,21,18,19,20,23,24,26,25,27/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)(24,25)/F:1,2,4,5,3,6,7,8,10,11,9,12,22,13,14,16,17,15,21,18,19,20,23,26,24,25,27/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s13;d11s14;d12s15;s15;;s16s17;s21;s18s20;d19;d20;s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s22;s23;s26;/rC:.3065,-.9587,0;4.6229,-.9863,0;1.1837,7.7204,0;;4.9434,-.0258,0;1.8564,6.9805,0;1.2916,-1.175,0;3.631,-1.1862,0;.2053,7.5134,0;.6786,.7423,0;4.2719,.7349,0;1.5477,6.0239,0;1.9631,-.4291,0;2.9631,-.4326,0;-.1035,6.5568,0;1.6566,.5296,0;3.2835,.528,0;.5662,5.8072,0;-1.0818,6.3498,0;.9296,4.1137,0;2.4666,1.122,0;1.2931,2.4202,0;.259,4.8555,0;-1.3918,5.3991,0;1.9074,4.3235,0;-1.7502,7.0936,0;.6225,3.162,0;-.0302,-1.3284,0;4.954,-1.3609,0;1.3372,8.1962,0;-.4884,.107,0;5.4334,.0738,0;2.3451,7.0861,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.1295,7.8848,0;.527,1.2188,0;4.4295,1.2094,0;1.8841,5.654,0;2.8009,1.4938,0;1.664,2.7555,0;.9222,2.0849,0;-.2298,4.7506,0;-2.2394,6.9902,0;
Duplicates	ChEBI183678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183678.sdf