CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188630_p0 (102937)

Formula C₂₉H₃₇NO₄

MW 463.62

InChIKey DYGLNTZLBQBOPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 6.3119

PSA 59.75

MR 139.749

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.02244

PM7_Total_Energy_ev -5428.20086

PM7_Electronic_Energy_ev -53221.97971

PM7_Dipole_Debye 8.46212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 484.77

PM7_COSMO_Volue_cubic_ang 614.25

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.346130165289256

OPENEYE_Name 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethyl-benzoyl]chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)c3cc(c(c(c3)C)OCCCN(CCCC)CCCC)C

Canonical_SMILES CCCCN(CCCC)CCCOc1c(C)cc(cc1C)C(=O)c1cc(=O)c2c(o1)cccc2

InChI 1/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3

InChI_3D 1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3

AuxInfo 1/0/N:19,20,17,18,21,22,23,24,1,2,25,3,4,26,27,28,29,5,6,13,9,10,8,7,14,11,15,16,12,30,31,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)(21,22)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;d6;d4s7;d9s10;;s7s13;d13;s8s15;s9;s10;;;s19;s20;s21;s22;;s23;s24;s25;s25;s26s27s28;d14;d16;s11s15;s12s29;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;5.2156,2.9968,0;3.4806,3.0009,0;1.736,-.0012,0;4.3469,2.5014,0;5.2179,4.002,0;3.4829,4.0061,0;1.7374,1.0057,0;4.3516,4.5118,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;6.0866,4.4975,0;2.6166,4.5056,0;7.8338,12.2537,0;11.2839,6.2456,0;7.8315,11.2537,0;10.419,6.7476,0;7.8291,10.2537,0;9.5542,7.2496,0;6.0901,7.2577,0;7.8268,9.2537,0;8.6893,7.7516,0;6.9573,7.7557,0;5.2229,6.7597,0;7.8245,8.2537,0;2.5998,-1.5032,0;5.2094,.9994,0;2.6052,1.5109,0;4.3557,6.2618,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.6476,2.7452,0;3.0474,2.7513,0;3.9084,-.2548,0;6.3343,4.0631,0;5.8389,4.9318,0;6.5209,4.7452,0;2.8663,4.9387,0;2.3669,4.0724,0;2.1834,4.7553,0;7.3338,12.2548,0;8.3338,12.2525,0;7.835,12.7537,0;11.5349,6.678,0;11.0329,5.8132,0;11.7163,5.9946,0;8.3315,11.2525,0;7.3315,11.2548,0;10.168,6.3152,0;10.67,7.18,0;8.3291,10.2525,0;7.3291,10.2548,0;9.3032,6.8172,0;9.8052,7.6821,0;6.3391,6.8241,0;5.8411,7.6913,0;8.3268,9.2525,0;7.3268,9.2548,0;8.4383,7.3192,0;8.9403,8.1841,0;6.7083,8.1893,0;7.2063,7.3221,0;5.4719,6.3261,0;4.9739,7.1933,0;

Duplicates ChEBI188630_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p0.sdf

Formula	C₂₉H₃₇NO₄
MW	463.62
InChIKey	DYGLNTZLBQBOPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	6.3119
PSA	59.75
MR	139.749
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.02244
PM7_Total_Energy_ev	-5428.20086
PM7_Electronic_Energy_ev	-53221.97971
PM7_Dipole_Debye	8.46212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	484.77
PM7_COSMO_Volue_cubic_ang	614.25
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.346130165289256
OPENEYE_Name	2-[4-[3-(dibutylamino)propoxy]-3,5-dimethyl-benzoyl]chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)c3cc(c(c(c3)C)OCCCN(CCCC)CCCC)C
Canonical_SMILES	CCCCN(CCCC)CCCOc1c(C)cc(cc1C)C(=O)c1cc(=O)c2c(o1)cccc2
InChI	1/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3
InChI_3D	1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3
AuxInfo	1/0/N:19,20,17,18,21,22,23,24,1,2,25,3,4,26,27,28,29,5,6,13,9,10,8,7,14,11,15,16,12,30,31,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)(21,22)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;d6;d4s7;d9s10;;s7s13;d13;s8s15;s9;s10;;;s19;s20;s21;s22;;s23;s24;s25;s25;s26s27s28;d14;d16;s11s15;s12s29;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;5.2156,2.9968,0;3.4806,3.0009,0;1.736,-.0012,0;4.3469,2.5014,0;5.2179,4.002,0;3.4829,4.0061,0;1.7374,1.0057,0;4.3516,4.5118,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;6.0866,4.4975,0;2.6166,4.5056,0;7.8338,12.2537,0;11.2839,6.2456,0;7.8315,11.2537,0;10.419,6.7476,0;7.8291,10.2537,0;9.5542,7.2496,0;6.0901,7.2577,0;7.8268,9.2537,0;8.6893,7.7516,0;6.9573,7.7557,0;5.2229,6.7597,0;7.8245,8.2537,0;2.5998,-1.5032,0;5.2094,.9994,0;2.6052,1.5109,0;4.3557,6.2618,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;5.6476,2.7452,0;3.0474,2.7513,0;3.9084,-.2548,0;6.3343,4.0631,0;5.8389,4.9318,0;6.5209,4.7452,0;2.8663,4.9387,0;2.3669,4.0724,0;2.1834,4.7553,0;7.3338,12.2548,0;8.3338,12.2525,0;7.835,12.7537,0;11.5349,6.678,0;11.0329,5.8132,0;11.7163,5.9946,0;8.3315,11.2525,0;7.3315,11.2548,0;10.168,6.3152,0;10.67,7.18,0;8.3291,10.2525,0;7.3291,10.2548,0;9.3032,6.8172,0;9.8052,7.6821,0;6.3391,6.8241,0;5.8411,7.6913,0;8.3268,9.2525,0;7.3268,9.2548,0;8.4383,7.3192,0;8.9403,8.1841,0;6.7083,8.1893,0;7.2063,7.3221,0;5.4719,6.3261,0;4.9739,7.1933,0;
Duplicates	ChEBI188630_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p0.sdf