CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00782 (880)

Formula C₂₃H₃₀NO₃

MW 368.49

InChIKey VVWYOYDLCMFIEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.7308

PSA 35.53

MR 107.698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.65299

PM7_Total_Energy_ev -4295.47608

PM7_Electronic_Energy_ev -38405.15194

PM7_Dipole_Debye 16.67118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.993

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 391.3

PM7_COSMO_Volue_cubic_ang 481.53

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 10.993

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -7.395

PM7_Electronigativity_ev 7.395

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 7.599503196220122

OPENEYE_Name diisopropyl-methyl-[2-(9~{H}-xanthene-9-carbonyloxy)ethyl]ammonium

SMILES c1ccc2c(c1)C(c3ccccc3O2)C(=O)OCC[N+](C)(C(C)C)C(C)C

Canonical_SMILES O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C

InChI 1/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1

InChI_3D 1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,23,9,10,11,12,14,13,24,25,27,26/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/CRV:24+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;;;;;;;s20;s15s16;s17s18;s19s20s22s23;d13;s11s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;2.6012,.5067,0;-2.7414,5.4835,0;-1.3322,5.3656,0;-2.9772,2.6649,0;-2.8593,4.0742,0;-.6864,4.602,0;-.8043,3.1927,0;-.1586,2.4292,0;-2.0957,4.7199,0;-2.2136,3.3106,0;-1.45,3.9563,0;1.8097,2.784,0;2.6038,-1.5046,0;.4871,1.6656,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;-3.1232,5.1607,0;-2.3597,5.8064,0;-3.0643,5.8653,0;-1.655,5.7474,0;-1.0093,4.9838,0;-.9504,5.6885,0;-3.3001,3.0467,0;-2.6544,2.2831,0;-3.359,2.3421,0;-2.4775,4.3971,0;-3.2411,3.7514,0;-3.1822,4.456,0;-1.0093,4.9838,0;-.3636,4.2202,0;-.3047,4.9249,0;-1.1861,2.8699,0;-.4225,3.5156,0;.2232,2.752,0;-.5404,2.1063,0;-2.4775,4.3971,0;-1.8908,2.9288,0;

Duplicates DB00782

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00782.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00782.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00782.sdf

Formula	C₂₃H₃₀NO₃
MW	368.49
InChIKey	VVWYOYDLCMFIEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.7308
PSA	35.53
MR	107.698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.65299
PM7_Total_Energy_ev	-4295.47608
PM7_Electronic_Energy_ev	-38405.15194
PM7_Dipole_Debye	16.67118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.993
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	391.3
PM7_COSMO_Volue_cubic_ang	481.53
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	10.993
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-7.395
PM7_Electronigativity_ev	7.395
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	7.599503196220122
OPENEYE_Name	diisopropyl-methyl-[2-(9~{H}-xanthene-9-carbonyloxy)ethyl]ammonium
SMILES	c1ccc2c(c1)C(c3ccccc3O2)C(=O)OCC[N+](C)(C(C)C)C(C)C
Canonical_SMILES	O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C
InChI	1/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
InChI_3D	1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,23,9,10,11,12,14,13,24,25,27,26/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/CRV:24+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;;;;;;;s20;s15s16;s17s18;s19s20s22s23;d13;s11s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;2.6012,.5067,0;-2.7414,5.4835,0;-1.3322,5.3656,0;-2.9772,2.6649,0;-2.8593,4.0742,0;-.6864,4.602,0;-.8043,3.1927,0;-.1586,2.4292,0;-2.0957,4.7199,0;-2.2136,3.3106,0;-1.45,3.9563,0;1.8097,2.784,0;2.6038,-1.5046,0;.4871,1.6656,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;-3.1232,5.1607,0;-2.3597,5.8064,0;-3.0643,5.8653,0;-1.655,5.7474,0;-1.0093,4.9838,0;-.9504,5.6885,0;-3.3001,3.0467,0;-2.6544,2.2831,0;-3.359,2.3421,0;-2.4775,4.3971,0;-3.2411,3.7514,0;-3.1822,4.456,0;-1.0093,4.9838,0;-.3636,4.2202,0;-.3047,4.9249,0;-1.1861,2.8699,0;-.4225,3.5156,0;.2232,2.752,0;-.5404,2.1063,0;-2.4775,4.3971,0;-1.8908,2.9288,0;
Duplicates	DB00782
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00782.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00782.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00782.sdf