CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01148_p7 (1346)

Formula C₂₄H₂₆NO₄

MW 392.47

InChIKey SPIUTQOUKAMGCX-DJPWVKAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.1

logP 4.5632

PSA 60.95

MR 118.667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.41896

PM7_Total_Energy_ev -4659.5013

PM7_Electronic_Energy_ev -41424.91628

PM7_Dipole_Debye 17.06082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.733

PM7_LUMO_Energy_ev -3.631

PM7_COSMO_Area_square_ang 391.75

PM7_COSMO_Volue_cubic_ang 485.13

PM7_Electron_Affinity_ev 3.631

PM7_Ionization_Energy_ev 11.733

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -7.682

PM7_Electronigativity_ev 7.682

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 7.28377240187608

OPENEYE_Name 2-piperidin-1-ium-1-ylethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate

SMILES c1ccc(cc1)c2c(c(=O)c3cccc(c3o2)C(=O)OCC[NH+]4CCCCC4)C

Canonical_SMILES O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCC[NH+]1CCCCC1

InChI 1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1/fC24H26NO4/h25H/q+1

InChI_3D 1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1

AuxInfo 1/1/N:22,1,17,2,3,18,19,4,5,6,7,8,20,21,23,24,15,9,10,11,14,13,12,16,25,26,27,29,28/E:(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9;s10;d13s14;s11;;s17;s17;s18;s19;s15;;s23;s20s21s23;d14;d16;s12s13;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:1.3214,8.2099,0;.6772,8.9748,0;.9865,7.2676,0;-5.6842,6.0654,0;-.3119,8.7957,0;-.0027,7.0884,0;-5.3415,7.0055,0;-5.036,5.2965,0;-.6568,7.8516,0;-4.3577,7.1853,0;-4.0449,5.4675,0;-3.7077,6.4164,0;-2.3788,7.5397,0;-4.0187,8.1277,0;-3.0289,8.3087,0;-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6916,9.2501,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-4.6654,8.8904,0;-3.7407,3.7624,0;-2.7185,6.5895,0;-2.4161,4.8783,0;1.8134,8.299,0;.8467,9.4452,0;1.3102,6.8865,0;-6.1766,5.9782,0;-.6339,9.1781,0;-.1701,6.6173,0;-5.6639,7.3876,0;-5.2073,4.8268,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.2209,9.0815,0;-3.1623,9.4188,0;-2.5229,9.7208,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;

Duplicates DB01148_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p7.sdf

Formula	C₂₄H₂₆NO₄
MW	392.47
InChIKey	SPIUTQOUKAMGCX-DJPWVKAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.1
logP	4.5632
PSA	60.95
MR	118.667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.41896
PM7_Total_Energy_ev	-4659.5013
PM7_Electronic_Energy_ev	-41424.91628
PM7_Dipole_Debye	17.06082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.733
PM7_LUMO_Energy_ev	-3.631
PM7_COSMO_Area_square_ang	391.75
PM7_COSMO_Volue_cubic_ang	485.13
PM7_Electron_Affinity_ev	3.631
PM7_Ionization_Energy_ev	11.733
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-7.682
PM7_Electronigativity_ev	7.682
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	7.28377240187608
OPENEYE_Name	2-piperidin-1-ium-1-ylethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate
SMILES	c1ccc(cc1)c2c(c(=O)c3cccc(c3o2)C(=O)OCC[NH+]4CCCCC4)C
Canonical_SMILES	O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCC[NH+]1CCCCC1
InChI	1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1/fC24H26NO4/h25H/q+1
InChI_3D	1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1
AuxInfo	1/1/N:22,1,17,2,3,18,19,4,5,6,7,8,20,21,23,24,15,9,10,11,14,13,12,16,25,26,27,29,28/E:(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9;s10;d13s14;s11;;s17;s17;s18;s19;s15;;s23;s20s21s23;d14;d16;s12s13;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:1.3214,8.2099,0;.6772,8.9748,0;.9865,7.2676,0;-5.6842,6.0654,0;-.3119,8.7957,0;-.0027,7.0884,0;-5.3415,7.0055,0;-5.036,5.2965,0;-.6568,7.8516,0;-4.3577,7.1853,0;-4.0449,5.4675,0;-3.7077,6.4164,0;-2.3788,7.5397,0;-4.0187,8.1277,0;-3.0289,8.3087,0;-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6916,9.2501,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-4.6654,8.8904,0;-3.7407,3.7624,0;-2.7185,6.5895,0;-2.4161,4.8783,0;1.8134,8.299,0;.8467,9.4452,0;1.3102,6.8865,0;-6.1766,5.9782,0;-.6339,9.1781,0;-.1701,6.6173,0;-5.6639,7.3876,0;-5.2073,4.8268,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.2209,9.0815,0;-3.1623,9.4188,0;-2.5229,9.7208,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;
Duplicates	DB01148_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01148_p7.sdf