CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17202_p7 (13400)

Formula C₄₉H₇₈NO₄

MW 745.16

InChIKey MAFITCMHQZUUQZ-UWJVBGKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 132

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 135

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 1

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 2

XLogP3 0

XLogP 16.92

logP 14.3642

PSA 57.04

MR 237.53

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.58399

PM7_Total_Energy_ev -8436.46923

PM7_Electronic_Energy_ev -106023.06751

PM7_Dipole_Debye 43.79621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.747

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 804.97

PM7_COSMO_Volue_cubic_ang 1061.3

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 11.747

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -7.705

PM7_Electronigativity_ev 7.705

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 7.3437685551707075

OPENEYE_Name [(6~{R},6~{a}~{R})-11-hexadecanoyloxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10-yl] hexadecanoate

SMILES c1cc-2c3c(c1)CC[NH+](C3Cc4c2c(c(cc4)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1OC(=O)CCCCCCCCCCCCCCC)c1cccc3c1[C@@H](C2)[N@H+](C)CC3

InChI 1/C49H77NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-45(51)53-44-36-35-41-39-43-47-40(37-38-50(43)3)31-30-32-42(47)48(41)49(44)54-46(52)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-32,35-36,43H,4-29,33-34,37-39H2,1-3H3/p+1/fC49H78NO4/h50H/q+1

InChI_3D 1S/C49H77NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-45(51)53-44-36-35-41-39-43-47-40(37-38-50(43)3)31-30-32-42(47)48(41)49(44)54-46(52)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-32,35-36,43H,4-29,33-34,37-39H2,1-3H3/p+1/t43-/m1/s1

AuxInfo 1/1/N:19,20,21,24,25,28,29,32,33,36,37,40,41,44,45,48,49,46,47,42,43,38,39,34,35,30,31,26,27,1,3,2,22,23,4,5,16,17,15,9,8,6,18,11,13,14,10,7,12,50,51,52,53,54/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s4d7;d3;d6s9;s5;s7d11;;;s8;s9;s16;s10s15;;;;s13;s14;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s46;s45s47;s17s18s21;d13;d14;s11s13;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;/rC:3.473,3.0368,0;2.604,2.5267,0;4.3484,2.5419,0;.8749,-.5054,0;;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;-2.3803,1.3869,0;-.0002,3.7653,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;-2.3761,-13.6131,0;-.0458,18.7652,0;5.511,-1.8259,0;-2.38,.3869,0;-.0032,4.7653,0;-2.3764,-12.6131,0;-.0427,17.7652,0;-2.3797,-.6131,0;-.0062,5.7652,0;-2.3767,-11.6131,0;-.0397,16.7652,0;-2.3794,-1.6131,0;-.0093,6.7652,0;-2.3769,-10.6131,0;-.0367,15.7652,0;-2.3792,-2.6131,0;-.0123,7.7652,0;-2.3772,-9.6131,0;-.0336,14.7652,0;-2.3789,-3.6131,0;-.0154,8.7652,0;-2.3775,-8.6131,0;-.0306,13.7652,0;-2.3786,-4.6131,0;-.0184,9.7652,0;-2.3778,-7.6131,0;-.0275,12.7652,0;-2.3783,-5.6131,0;-.0215,10.7652,0;-2.3781,-6.6131,0;-.0245,11.7652,0;4.3788,-.4915,0;-3.2464,1.8867,0;-.8647,3.2626,0;-1.5144,1.8872,0;.8674,3.2679,0;3.4689,3.5368,0;2.1684,2.7721,0;4.7795,2.7952,0;.876,-1.0054,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;-1.8761,-13.6129,0;-2.8761,-13.6132,0;-2.376,-14.1131,0;.4542,18.7667,0;-.5458,18.7637,0;-.0473,19.2652,0;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;-2.88,.3868,0;-1.88,.3871,0;-.5032,4.7637,0;.4968,4.7668,0;-2.8764,-12.6132,0;-1.8764,-12.6129,0;-.5427,17.7637,0;.4573,17.7667,0;-2.8797,-.6132,0;-1.8797,-.6129,0;-.5062,5.7637,0;.4938,5.7668,0;-2.8767,-11.6132,0;-1.8767,-11.6129,0;-.5397,16.7637,0;.4603,16.7667,0;-2.8794,-1.6132,0;-1.8794,-1.6129,0;-.5093,6.7637,0;.4907,6.7668,0;-2.8769,-10.6132,0;-1.8769,-10.6129,0;-.5367,15.7637,0;.4633,15.7667,0;-2.8792,-2.6132,0;-1.8792,-2.6129,0;-.5123,7.7637,0;.4877,7.7668,0;-2.8772,-9.6132,0;-1.8772,-9.6129,0;-.5336,14.7637,0;.4664,14.7667,0;-2.8789,-3.6132,0;-1.8789,-3.6129,0;.4846,8.7668,0;-.5154,8.7637,0;-2.8775,-8.6132,0;-1.8775,-8.6129,0;-.5306,13.7637,0;.4694,13.7667,0;-2.8786,-4.6132,0;-1.8786,-4.6129,0;.4816,9.7667,0;-.5184,9.7637,0;-2.8778,-7.6132,0;-1.8778,-7.6129,0;-.5275,12.7637,0;.4725,12.7667,0;-1.8783,-5.6129,0;-2.8783,-5.6132,0;.4785,10.7667,0;-.5215,10.7637,0;-2.8781,-6.6132,0;-1.8781,-6.6129,0;-.5245,11.7637,0;.4755,11.7667,0;4.0595,-.8763,0;

Duplicates DB17202_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17202_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17202_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17202_p7.sdf

Formula	C₄₉H₇₈NO₄
MW	745.16
InChIKey	MAFITCMHQZUUQZ-UWJVBGKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	132
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	135
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	1
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	2
XLogP3	0
XLogP	16.92
logP	14.3642
PSA	57.04
MR	237.53
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.58399
PM7_Total_Energy_ev	-8436.46923
PM7_Electronic_Energy_ev	-106023.06751
PM7_Dipole_Debye	43.79621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.747
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	804.97
PM7_COSMO_Volue_cubic_ang	1061.3
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	11.747
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-7.705
PM7_Electronigativity_ev	7.705
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	7.3437685551707075
OPENEYE_Name	[(6~{R},6~{a}~{R})-11-hexadecanoyloxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10-yl] hexadecanoate
SMILES	c1cc-2c3c(c1)CC[NH+](C3Cc4c2c(c(cc4)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1OC(=O)CCCCCCCCCCCCCCC)c1cccc3c1[C@@H](C2)[N@H+](C)CC3
InChI	1/C49H77NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-45(51)53-44-36-35-41-39-43-47-40(37-38-50(43)3)31-30-32-42(47)48(41)49(44)54-46(52)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-32,35-36,43H,4-29,33-34,37-39H2,1-3H3/p+1/fC49H78NO4/h50H/q+1
InChI_3D	1S/C49H77NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-45(51)53-44-36-35-41-39-43-47-40(37-38-50(43)3)31-30-32-42(47)48(41)49(44)54-46(52)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-32,35-36,43H,4-29,33-34,37-39H2,1-3H3/p+1/t43-/m1/s1
AuxInfo	1/1/N:19,20,21,24,25,28,29,32,33,36,37,40,41,44,45,48,49,46,47,42,43,38,39,34,35,30,31,26,27,1,3,2,22,23,4,5,16,17,15,9,8,6,18,11,13,14,10,7,12,50,51,52,53,54/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s4d7;d3;d6s9;s5;s7d11;;;s8;s9;s16;s10s15;;;;s13;s14;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s46;s45s47;s17s18s21;d13;d14;s11s13;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;/rC:3.473,3.0368,0;2.604,2.5267,0;4.3484,2.5419,0;.8749,-.5054,0;;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;.8727,1.5179,0;-2.3803,1.3869,0;-.0002,3.7653,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;-2.3761,-13.6131,0;-.0458,18.7652,0;5.511,-1.8259,0;-2.38,.3869,0;-.0032,4.7653,0;-2.3764,-12.6131,0;-.0427,17.7652,0;-2.3797,-.6131,0;-.0062,5.7652,0;-2.3767,-11.6131,0;-.0397,16.7652,0;-2.3794,-1.6131,0;-.0093,6.7652,0;-2.3769,-10.6131,0;-.0367,15.7652,0;-2.3792,-2.6131,0;-.0123,7.7652,0;-2.3772,-9.6131,0;-.0336,14.7652,0;-2.3789,-3.6131,0;-.0154,8.7652,0;-2.3775,-8.6131,0;-.0306,13.7652,0;-2.3786,-4.6131,0;-.0184,9.7652,0;-2.3778,-7.6131,0;-.0275,12.7652,0;-2.3783,-5.6131,0;-.0215,10.7652,0;-2.3781,-6.6131,0;-.0245,11.7652,0;4.3788,-.4915,0;-3.2464,1.8867,0;-.8647,3.2626,0;-1.5144,1.8872,0;.8674,3.2679,0;3.4689,3.5368,0;2.1684,2.7721,0;4.7795,2.7952,0;.876,-1.0054,0;-.4332,-.2496,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;-1.8761,-13.6129,0;-2.8761,-13.6132,0;-2.376,-14.1131,0;.4542,18.7667,0;-.5458,18.7637,0;-.0473,19.2652,0;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;-2.88,.3868,0;-1.88,.3871,0;-.5032,4.7637,0;.4968,4.7668,0;-2.8764,-12.6132,0;-1.8764,-12.6129,0;-.5427,17.7637,0;.4573,17.7667,0;-2.8797,-.6132,0;-1.8797,-.6129,0;-.5062,5.7637,0;.4938,5.7668,0;-2.8767,-11.6132,0;-1.8767,-11.6129,0;-.5397,16.7637,0;.4603,16.7667,0;-2.8794,-1.6132,0;-1.8794,-1.6129,0;-.5093,6.7637,0;.4907,6.7668,0;-2.8769,-10.6132,0;-1.8769,-10.6129,0;-.5367,15.7637,0;.4633,15.7667,0;-2.8792,-2.6132,0;-1.8792,-2.6129,0;-.5123,7.7637,0;.4877,7.7668,0;-2.8772,-9.6132,0;-1.8772,-9.6129,0;-.5336,14.7637,0;.4664,14.7667,0;-2.8789,-3.6132,0;-1.8789,-3.6129,0;.4846,8.7668,0;-.5154,8.7637,0;-2.8775,-8.6132,0;-1.8775,-8.6129,0;-.5306,13.7637,0;.4694,13.7667,0;-2.8786,-4.6132,0;-1.8786,-4.6129,0;.4816,9.7667,0;-.5184,9.7637,0;-2.8778,-7.6132,0;-1.8778,-7.6129,0;-.5275,12.7637,0;.4725,12.7667,0;-1.8783,-5.6129,0;-2.8783,-5.6132,0;.4785,10.7667,0;-.5215,10.7637,0;-2.8781,-6.6132,0;-1.8781,-6.6129,0;-.5245,11.7637,0;.4755,11.7667,0;4.0595,-.8763,0;
Duplicates	DB17202_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17202_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17202_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17202_p7.sdf