CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31450_s0 (9436)

Formula C₂₄H₂₅NO₃

MW 375.47

InChIKey FJDPATXIBIBRIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.82518

PSA 59.32

MR 108.987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.13002

PM7_Total_Energy_ev -4355.46166

PM7_Electronic_Energy_ev -37992.98954

PM7_Dipole_Debye 5.44983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 384.86

PM7_COSMO_Volue_cubic_ang 499.61

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.822415738003184

OPENEYE_Name [(~{R})-cyano-(3-phenoxyphenyl)methyl] (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)C=C(C)C

Canonical_SMILES N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C

InChI 1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3

InChI_3D 1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m0/s1

AuxInfo 1/0/N:20,21,22,23,2,3,4,5,6,7,8,9,14,10,1,15,11,12,13,17,24,18,16,19,25,26,27,28/E:(1,2)(3,4)(6,7)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;d14;;s14;s16s17;s17s18;s15;s15;s19;s19;s1s11;t1;d16;s12s13;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:-4.3435,2.5181,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-5.7367,6.261,0;-6.2345,7.1283,0;-4.9755,3.885,0;-6.2389,5.3962,0;-5.4742,4.7518,0;-6.4161,4.4101,0;-5.7323,7.993,0;-7.2345,7.1308,0;-7.4161,4.4127,0;-6.1153,2.6862,0;-3.4767,3.0168,0;-5.2102,2.0193,0;-5.4767,3.0197,0;0,3.0104,0;-3.9755,3.8836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-5.2367,6.2597,0;-6.7082,5.5686,0;-5.0906,5.0725,0;-5.2999,7.7419,0;-6.1647,8.2441,0;-5.4812,8.4254,0;-7.2332,7.6308,0;-7.2357,6.6308,0;-7.7345,7.1321,0;-7.4148,4.9127,0;-7.4173,3.9127,0;-7.9161,4.4139,0;-6.6079,2.6002,0;-5.6227,2.7721,0;-6.0294,2.1936,0;-3.2274,2.5835,0;

Duplicates ChEBI31450_s0;ChEBI39341_s0;ChEBI39342;ChEBI39343

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31450_s0.sdf

Formula	C₂₄H₂₅NO₃
MW	375.47
InChIKey	FJDPATXIBIBRIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.82518
PSA	59.32
MR	108.987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.13002
PM7_Total_Energy_ev	-4355.46166
PM7_Electronic_Energy_ev	-37992.98954
PM7_Dipole_Debye	5.44983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	384.86
PM7_COSMO_Volue_cubic_ang	499.61
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.822415738003184
OPENEYE_Name	[(~{R})-cyano-(3-phenoxyphenyl)methyl] (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)C=C(C)C
Canonical_SMILES	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C
InChI	1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3
InChI_3D	1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m0/s1
AuxInfo	1/0/N:20,21,22,23,2,3,4,5,6,7,8,9,14,10,1,15,11,12,13,17,24,18,16,19,25,26,27,28/E:(1,2)(3,4)(6,7)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;d14;;s14;s16s17;s17s18;s15;s15;s19;s19;s1s11;t1;d16;s12s13;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:-4.3435,2.5181,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-5.7367,6.261,0;-6.2345,7.1283,0;-4.9755,3.885,0;-6.2389,5.3962,0;-5.4742,4.7518,0;-6.4161,4.4101,0;-5.7323,7.993,0;-7.2345,7.1308,0;-7.4161,4.4127,0;-6.1153,2.6862,0;-3.4767,3.0168,0;-5.2102,2.0193,0;-5.4767,3.0197,0;0,3.0104,0;-3.9755,3.8836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-5.2367,6.2597,0;-6.7082,5.5686,0;-5.0906,5.0725,0;-5.2999,7.7419,0;-6.1647,8.2441,0;-5.4812,8.4254,0;-7.2332,7.6308,0;-7.2357,6.6308,0;-7.7345,7.1321,0;-7.4148,4.9127,0;-7.4173,3.9127,0;-7.9161,4.4139,0;-6.6079,2.6002,0;-5.6227,2.7721,0;-6.0294,2.1936,0;-3.2274,2.5835,0;
Duplicates	ChEBI31450_s0;ChEBI39341_s0;ChEBI39342;ChEBI39343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31450_s0.sdf