CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03903_p7 (4200)

Formula C₂₈H₂₅N₃O₅

MW 483.52

InChIKey KGFLZYXDJDOIEE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 2.4555

PSA 91.59

MR 141.066

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.36131

PM7_Total_Energy_ev -5807.38928

PM7_Electronic_Energy_ev -55294.58995

PM7_Dipole_Debye 5.63214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.878

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 447.12

PM7_COSMO_Volue_cubic_ang 551.86

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 7.878

PM7_Energy_Gap_ev 6.448

PM7_Global_Hardness_ev 3.224

PM7_Global_Softness_ev 0.31017369727047145

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.806

PM7_Electrophilicity_ev 3.3591370967741936

OPENEYE_Name 2-[6-(dimethylamino)-3-(dimethylammonio)-1~{H}-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoate

SMILES c1cc(cc(c1C2=C3C(=CC(=CC3)[NH+](C)C)Oc4c2ccc(c4)N(C)C)C(=O)[O-])N5C(=O)C=CC5=O

Canonical_SMILES O=C1C=CC(=O)N1c1ccc(c(c1)C(=O)O)C1=C2CC=C(C=C2Oc2c1ccc(c2)N(C)C)[NH+](C)C

InChI 1/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)/f/h30H

InChI_3D 1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)/p+1

AuxInfo 1/1/N:25,26,27,28,4,16,3,1,2,24,13,14,5,6,15,11,19,10,7,8,18,9,12,20,21,22,17,23,30,31,29,32,33,34,36,35/E:(1,2)(3,4)(11,12)(25,26)(32,33)(34,35)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;d13;;;s7s8;d17;s15d16;d15s18;s13;s14;s9;s16s18;;;;;s10s21s22;s11s25s26;s19s27s28;d21;d22;d23;s12s20;s23;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-.3705,4.0542,0;2.2268,6.2998,0;-.369,3.049,0;3.0953,6.8067,0;1.366,3.0516,0;2.2291,8.311,0;.4962,4.553,0;1.3595,6.8087,0;1.3645,4.0568,0;.4993,2.5426,0;3.0965,7.8124,0;1.3594,7.8144,0;;1.0015,0,0;-1.2452,8.3185,0;-2.1201,6.8099,0;.4935,6.303,0;-.3782,6.8085,0;-2.1193,7.818,0;-.3773,7.8166,0;-.3065,.9518,0;1.3133,.9518,0;2.229,4.5594,0;-1.2468,6.3023,0;3.9619,9.3127,0;4.8285,7.813,0;-3.4862,7.4549,0;-2.4824,9.1848,0;.5008,1.5426,0;3.9623,8.3127,0;-2.9843,8.3199,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.226,5.5594,0;.4932,8.3143,0;3.0965,4.062,0;-.8036,4.3041,0;2.2262,5.7998,0;-.8024,2.7996,0;3.5288,6.5575,0;1.8001,2.8036,0;2.2299,8.811,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.2441,8.8185,0;-2.5536,6.5607,0;-.9247,5.9198,0;-1.5684,5.9194,0;3.4619,9.3126,0;4.4619,9.3129,0;3.9617,9.8127,0;5.0783,8.2462,0;4.5787,7.3799,0;5.2616,7.5632,0;-3.0537,7.204,0;-3.9186,7.7059,0;-3.7371,7.0225,0;-2.9149,9.4357,0;-2.0499,8.9339,0;-2.2314,9.6173,0;-3.4167,8.5708,0;

Duplicates DB03903_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03903_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03903_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03903_p7.sdf

Formula	C₂₈H₂₅N₃O₅
MW	483.52
InChIKey	KGFLZYXDJDOIEE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	2.4555
PSA	91.59
MR	141.066
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.36131
PM7_Total_Energy_ev	-5807.38928
PM7_Electronic_Energy_ev	-55294.58995
PM7_Dipole_Debye	5.63214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.878
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	447.12
PM7_COSMO_Volue_cubic_ang	551.86
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	7.878
PM7_Energy_Gap_ev	6.448
PM7_Global_Hardness_ev	3.224
PM7_Global_Softness_ev	0.31017369727047145
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.806
PM7_Electrophilicity_ev	3.3591370967741936
OPENEYE_Name	2-[6-(dimethylamino)-3-(dimethylammonio)-1~{H}-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoate
SMILES	c1cc(cc(c1C2=C3C(=CC(=CC3)[NH+](C)C)Oc4c2ccc(c4)N(C)C)C(=O)[O-])N5C(=O)C=CC5=O
Canonical_SMILES	O=C1C=CC(=O)N1c1ccc(c(c1)C(=O)O)C1=C2CC=C(C=C2Oc2c1ccc(c2)N(C)C)[NH+](C)C
InChI	1/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)/f/h30H
InChI_3D	1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)/p+1
AuxInfo	1/1/N:25,26,27,28,4,16,3,1,2,24,13,14,5,6,15,11,19,10,7,8,18,9,12,20,21,22,17,23,30,31,29,32,33,34,36,35/E:(1,2)(3,4)(11,12)(25,26)(32,33)(34,35)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;;d13;;;s7s8;d17;s15d16;d15s18;s13;s14;s9;s16s18;;;;;s10s21s22;s11s25s26;s19s27s28;d21;d22;d23;s12s20;s23;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-.3705,4.0542,0;2.2268,6.2998,0;-.369,3.049,0;3.0953,6.8067,0;1.366,3.0516,0;2.2291,8.311,0;.4962,4.553,0;1.3595,6.8087,0;1.3645,4.0568,0;.4993,2.5426,0;3.0965,7.8124,0;1.3594,7.8144,0;;1.0015,0,0;-1.2452,8.3185,0;-2.1201,6.8099,0;.4935,6.303,0;-.3782,6.8085,0;-2.1193,7.818,0;-.3773,7.8166,0;-.3065,.9518,0;1.3133,.9518,0;2.229,4.5594,0;-1.2468,6.3023,0;3.9619,9.3127,0;4.8285,7.813,0;-3.4862,7.4549,0;-2.4824,9.1848,0;.5008,1.5426,0;3.9623,8.3127,0;-2.9843,8.3199,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.226,5.5594,0;.4932,8.3143,0;3.0965,4.062,0;-.8036,4.3041,0;2.2262,5.7998,0;-.8024,2.7996,0;3.5288,6.5575,0;1.8001,2.8036,0;2.2299,8.811,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.2441,8.8185,0;-2.5536,6.5607,0;-.9247,5.9198,0;-1.5684,5.9194,0;3.4619,9.3126,0;4.4619,9.3129,0;3.9617,9.8127,0;5.0783,8.2462,0;4.5787,7.3799,0;5.2616,7.5632,0;-3.0537,7.204,0;-3.9186,7.7059,0;-3.7371,7.0225,0;-2.9149,9.4357,0;-2.0499,8.9339,0;-2.2314,9.6173,0;-3.4167,8.5708,0;
Duplicates	DB03903_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03903_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03903_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03903_p7.sdf