CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188630_p7 (102938)

Formula C₂₉H₃₈NO₄

MW 464.62

InChIKey DYGLNTZLBQBOPT-JXNWFWBGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 4.8948

PSA 60.95

MR 141.006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.92697

PM7_Total_Energy_ev -5435.59804

PM7_Electronic_Energy_ev -53010.90956

PM7_Dipole_Debye 28.18187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev -3.744

PM7_COSMO_Area_square_ang 482.34

PM7_COSMO_Volue_cubic_ang 623.37

PM7_Electron_Affinity_ev 3.744

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -7.4965

PM7_Electronigativity_ev 7.4965

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 7.48800962691539

OPENEYE_Name dibutyl-[3-[2,6-dimethyl-4-(4-oxochromene-2-carbonyl)phenoxy]propyl]ammonium

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)c3cc(c(c(c3)C)OCCC[NH+](CCCC)CCCC)C

Canonical_SMILES CCCC[NH+](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/p+1/fC29H38NO4/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;3.4806,3.0009,0;5.2156,2.9968,0;1.736,-.0012,0;4.3469,2.5014,0;3.4829,4.0061,0;5.2179,4.002,0;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;2.6166,4.5056,0;6.0866,4.4975,0;9.8146,4.0349,0;11.2915,9.4956,0;9.3166,4.9021,0;10.4243,8.9976,0;8.8187,5.7693,0;9.5571,8.4996,0;6.0883,6.5077,0;8.3207,6.6365,0;8.6899,8.0016,0;6.9555,7.0057,0;5.2211,6.0097,0;7.8227,7.5037,0;2.5998,-1.5032,0;5.2094,.9994,0;2.6052,1.5109,0;4.354,5.5118,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.0474,2.7513,0;5.6476,2.7452,0;3.9084,-.2548,0;2.3669,4.0724,0;2.8663,4.9387,0;2.1834,4.7553,0;5.8389,4.9318,0;6.3343,4.0631,0;6.5209,4.7452,0;9.381,3.7859,0;10.2482,4.2839,0;10.0636,3.6013,0;11.5405,9.062,0;11.0425,9.9292,0;11.7251,9.7446,0;9.7502,5.1511,0;8.8831,4.6531,0;10.1753,9.4312,0;10.6733,8.564,0;9.2523,6.0183,0;8.3851,5.5203,0;9.3081,8.9332,0;9.8061,8.066,0;5.8393,6.9413,0;6.3373,6.0741,0;8.7543,6.8855,0;7.8871,6.3875,0;8.4409,8.4352,0;8.9389,7.5681,0;7.2045,6.5721,0;6.7065,7.4393,0;4.9722,6.4433,0;5.4701,5.5761,0;7.5737,7.9373,0;

Duplicates ChEBI188630_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p7.sdf

Formula	C₂₉H₃₈NO₄
MW	464.62
InChIKey	DYGLNTZLBQBOPT-JXNWFWBGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	4.8948
PSA	60.95
MR	141.006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.92697
PM7_Total_Energy_ev	-5435.59804
PM7_Electronic_Energy_ev	-53010.90956
PM7_Dipole_Debye	28.18187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	-3.744
PM7_COSMO_Area_square_ang	482.34
PM7_COSMO_Volue_cubic_ang	623.37
PM7_Electron_Affinity_ev	3.744
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-7.4965
PM7_Electronigativity_ev	7.4965
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	7.48800962691539
OPENEYE_Name	dibutyl-[3-[2,6-dimethyl-4-(4-oxochromene-2-carbonyl)phenoxy]propyl]ammonium
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)c3cc(c(c(c3)C)OCCC[NH+](CCCC)CCCC)C
Canonical_SMILES	CCCC[NH+](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/p+1/fC29H38NO4/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;3.4806,3.0009,0;5.2156,2.9968,0;1.736,-.0012,0;4.3469,2.5014,0;3.4829,4.0061,0;5.2179,4.002,0;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;2.6166,4.5056,0;6.0866,4.4975,0;9.8146,4.0349,0;11.2915,9.4956,0;9.3166,4.9021,0;10.4243,8.9976,0;8.8187,5.7693,0;9.5571,8.4996,0;6.0883,6.5077,0;8.3207,6.6365,0;8.6899,8.0016,0;6.9555,7.0057,0;5.2211,6.0097,0;7.8227,7.5037,0;2.5998,-1.5032,0;5.2094,.9994,0;2.6052,1.5109,0;4.354,5.5118,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.0474,2.7513,0;5.6476,2.7452,0;3.9084,-.2548,0;2.3669,4.0724,0;2.8663,4.9387,0;2.1834,4.7553,0;5.8389,4.9318,0;6.3343,4.0631,0;6.5209,4.7452,0;9.381,3.7859,0;10.2482,4.2839,0;10.0636,3.6013,0;11.5405,9.062,0;11.0425,9.9292,0;11.7251,9.7446,0;9.7502,5.1511,0;8.8831,4.6531,0;10.1753,9.4312,0;10.6733,8.564,0;9.2523,6.0183,0;8.3851,5.5203,0;9.3081,8.9332,0;9.8061,8.066,0;5.8393,6.9413,0;6.3373,6.0741,0;8.7543,6.8855,0;7.8871,6.3875,0;8.4409,8.4352,0;8.9389,7.5681,0;7.2045,6.5721,0;6.7065,7.4393,0;4.9722,6.4433,0;5.4701,5.5761,0;7.5737,7.9373,0;
Duplicates	ChEBI188630_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188630_p7.sdf