CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195620 (2538354)

Formula C₂₁H₁₉NO₄

MW 349.39

InChIKey FOZLHDABOGMWSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.1624

PSA 72.44

MR 102.32

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.03773

PM7_Total_Energy_ev -4201.89488

PM7_Electronic_Energy_ev -30916.55864

PM7_Dipole_Debye 4.85209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 380.59

PM7_COSMO_Volue_cubic_ang 421.17

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 3.049772850790514

OPENEYE_Name 7-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-3-(3-methylbut-2-enyl)-1,3-benzoxazol-2-one

SMILES c1cc(c2c(c1)n(c(=O)o2)CC=C(C)C)C(=O)C=Cc3ccc(cc3)O

Canonical_SMILES O=C(c1cccc2c1oc(=O)n2CC=C(C)C)/C=C/c1ccc(cc1)O

InChI 1/C21H19NO4/c1-14(2)12-13-22-18-5-3-4-17(20(18)26-21(22)25)19(24)11-8-15-6-9-16(23)10-7-15/h3-12,23H,13H2,1-2H3

InChI_3D 1S/C21H19NO4/c1-14(2)12-13-22-18-5-3-4-17(20(18)26-21(22)25)19(24)11-8-15-6-9-16(23)10-7-15/h3-12,23H,13H2,1-2H3/b11-8+

AuxInfo 1/0/N:19,20,1,2,5,3,4,14,6,7,15,16,21,18,8,12,9,10,17,11,13,22,26,24,23,25/E:(1,2)(6,7)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;s8;w14;;s9s15;d16;s18;s18;s16;s10s13s21;d13;d17;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:;0,1.0058,0;2.5971,5.5138,0;3.4646,4.0113,0;.868,-.4978,0;3.4677,6.0164,0;4.3352,4.5139,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3411,5.519,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;3.3117,-2.2146,0;.868,2.5138,0;4.2899,-2.4226,0;4.959,-1.6795,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2071,6.019,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1638,5.7632,0;3.4639,3.5113,0;.8677,-.9978,0;3.4662,6.5164,0;4.7675,4.2626,0;1.301,4.2638,0;2.167,2.7638,0;2.9772,-2.5862,0;4.5875,-1.3449,0;5.3306,-2.0141,0;5.2936,-1.3079,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2071,6.519,0;

Duplicates CHEMBL5195620

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195620.sdf

Formula	C₂₁H₁₉NO₄
MW	349.39
InChIKey	FOZLHDABOGMWSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.1624
PSA	72.44
MR	102.32
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.03773
PM7_Total_Energy_ev	-4201.89488
PM7_Electronic_Energy_ev	-30916.55864
PM7_Dipole_Debye	4.85209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	380.59
PM7_COSMO_Volue_cubic_ang	421.17
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	3.049772850790514
OPENEYE_Name	7-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-3-(3-methylbut-2-enyl)-1,3-benzoxazol-2-one
SMILES	c1cc(c2c(c1)n(c(=O)o2)CC=C(C)C)C(=O)C=Cc3ccc(cc3)O
Canonical_SMILES	O=C(c1cccc2c1oc(=O)n2CC=C(C)C)/C=C/c1ccc(cc1)O
InChI	1/C21H19NO4/c1-14(2)12-13-22-18-5-3-4-17(20(18)26-21(22)25)19(24)11-8-15-6-9-16(23)10-7-15/h3-12,23H,13H2,1-2H3
InChI_3D	1S/C21H19NO4/c1-14(2)12-13-22-18-5-3-4-17(20(18)26-21(22)25)19(24)11-8-15-6-9-16(23)10-7-15/h3-12,23H,13H2,1-2H3/b11-8+
AuxInfo	1/0/N:19,20,1,2,5,3,4,14,6,7,15,16,21,18,8,12,9,10,17,11,13,22,26,24,23,25/E:(1,2)(6,7)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;s8;w14;;s9s15;d16;s18;s18;s16;s10s13s21;d13;d17;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:;0,1.0058,0;2.5971,5.5138,0;3.4646,4.0113,0;.868,-.4978,0;3.4677,6.0164,0;4.3352,4.5139,0;2.6001,4.5138,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3411,5.519,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;3.3117,-2.2146,0;.868,2.5138,0;4.2899,-2.4226,0;4.959,-1.6795,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2071,6.019,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1638,5.7632,0;3.4639,3.5113,0;.8677,-.9978,0;3.4662,6.5164,0;4.7675,4.2626,0;1.301,4.2638,0;2.167,2.7638,0;2.9772,-2.5862,0;4.5875,-1.3449,0;5.3306,-2.0141,0;5.2936,-1.3079,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2071,6.519,0;
Duplicates	CHEMBL5195620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195620.sdf