CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189414 (103647)

Formula C₂₁H₁₅NO₃

MW 329.35

InChIKey QUJRZEAMTDWGDV-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.2813

PSA 66.4

MR 96.0625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.20997

PM7_Total_Energy_ev -3853.78568

PM7_Electronic_Energy_ev -28021.10637

PM7_Dipole_Debye 4.16598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 343.46

PM7_COSMO_Volue_cubic_ang 381.25

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 2.9939780160857907

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

SMILES c1ccc2c(c1)-c3ccc(cc3C2)NC(=O)c4ccccc4C(=O)O

Canonical_SMILES O=C(c1ccccc1C(=O)O)Nc1ccc2c(c1)Cc1c2cccc1

InChI 1/C21H15NO3/c23-20(18-7-3-4-8-19(18)21(24)25)22-15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H15NO3/c23-20(18-7-3-4-8-19(18)21(24)25)22-15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,22,23)(H,24,25)

AuxInfo 1/1/N:4,1,2,3,9,5,7,8,10,6,21,11,16,17,18,12,13,14,15,19,20,22,23,24,25/E:(24,25)/F:4,1,2,3,9,5,7,8,10,6,21,11,16,17,18,12,13,14,15,19,20,22,23,25,24/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d6;;d5;s6s12;d7;d8s14;d9s12;s11d13;s10d11;s14;s15;s16s17;s18s19;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s25;/rC:.3065,-.9587,0;8.8645,.7652,0;9.1875,1.7116,0;;1.2916,-1.175,0;3.631,-1.1862,0;7.8845,.566,0;8.5237,2.4665,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;7.2208,1.3209,0;7.537,2.275,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;6.2408,1.1217,0;6.8767,3.026,0;2.4666,1.122,0;5.9234,.1734,0;5.5783,1.8708,0;5.8962,2.8297,0;7.197,3.9734,0;-.0302,-1.3284,0;9.1946,.3897,0;9.6779,1.8091,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;7.725,.0921,0;8.6853,2.9397,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;6.2546,-.2011,0;6.8668,4.3489,0;

Duplicates ChEBI189414

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189414.sdf

Formula	C₂₁H₁₅NO₃
MW	329.35
InChIKey	QUJRZEAMTDWGDV-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.2813
PSA	66.4
MR	96.0625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.20997
PM7_Total_Energy_ev	-3853.78568
PM7_Electronic_Energy_ev	-28021.10637
PM7_Dipole_Debye	4.16598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	343.46
PM7_COSMO_Volue_cubic_ang	381.25
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	2.9939780160857907
OPENEYE_Name	2-(9~{H}-fluoren-2-ylcarbamoyl)benzoic acid
SMILES	c1ccc2c(c1)-c3ccc(cc3C2)NC(=O)c4ccccc4C(=O)O
Canonical_SMILES	O=C(c1ccccc1C(=O)O)Nc1ccc2c(c1)Cc1c2cccc1
InChI	1/C21H15NO3/c23-20(18-7-3-4-8-19(18)21(24)25)22-15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H15NO3/c23-20(18-7-3-4-8-19(18)21(24)25)22-15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,22,23)(H,24,25)
AuxInfo	1/1/N:4,1,2,3,9,5,7,8,10,6,21,11,16,17,18,12,13,14,15,19,20,22,23,24,25/E:(24,25)/F:4,1,2,3,9,5,7,8,10,6,21,11,16,17,18,12,13,14,15,19,20,22,23,25,24/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d6;;d5;s6s12;d7;d8s14;d9s12;s11d13;s10d11;s14;s15;s16s17;s18s19;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s25;/rC:.3065,-.9587,0;8.8645,.7652,0;9.1875,1.7116,0;;1.2916,-1.175,0;3.631,-1.1862,0;7.8845,.566,0;8.5237,2.4665,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;7.2208,1.3209,0;7.537,2.275,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;6.2408,1.1217,0;6.8767,3.026,0;2.4666,1.122,0;5.9234,.1734,0;5.5783,1.8708,0;5.8962,2.8297,0;7.197,3.9734,0;-.0302,-1.3284,0;9.1946,.3897,0;9.6779,1.8091,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;7.725,.0921,0;8.6853,2.9397,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;6.2546,-.2011,0;6.8668,4.3489,0;
Duplicates	ChEBI189414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189414.sdf