CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13715_p7 (11492)

Formula C₃₁H₄₅N₂O₁₀

MW 605.7

InChIKey QVZCXCJXTMIDME-VAFCXRBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.91

logP 3.6299

PSA 115.66

MR 168.015

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.60397

PM7_Total_Energy_ev -7731.96694

PM7_Electronic_Energy_ev -87321.76189

PM7_Dipole_Debye 14.97588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.89

PM7_LUMO_Energy_ev -2.861

PM7_COSMO_Area_square_ang 536.08

PM7_COSMO_Volue_cubic_ang 756.61

PM7_Electron_Affinity_ev 2.861

PM7_Ionization_Energy_ev 10.89

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -6.8755

PM7_Electronigativity_ev 6.8755

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 5.887719547888903

OPENEYE_Name 3-[(1~{R},4~{R})-4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-ium-1-yl]propyl 3,4,5-trimethoxybenzoate

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN2CCC[NH+](CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCC[N@@H+](CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3/p+1/fC31H45N2O10/h32H/q+1

InChI_3D 1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3/p+1

AuxInfo 1/1/N:20,21,22,23,24,25,15,26,27,16,17,28,29,18,19,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,32,33,34,35,36,37,38,39,40,41,42,43/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31)(32,33)(34,35)(36,37,38,39)(40,41)(42,43)/F:22,23,20,21,25,24,15,27,26,17,16,29,28,19,18,31,30,3,4,1,2,6,5,9,10,7,8,12,11,14,13,33,32,35,34,38,39,36,37,41,40,43,42/E:(1,2)(3,4)(18,19)(20,21)(24,25)(26,27)(36,37)(38,39)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;;s18;;;;;;;;;s26;s27;s26;s27;s16s18s28;s17s19s29;d13;d14;s7s20;s8s21;s9s22;s10s23;s11s24;s12s25;s13s30;s14s31;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;/rC:.8378,-6.588,0;.963,-4.8575,0;-3.1053,6.6784,0;-4.4582,5.5921,0;1.3966,-5.7587,0;-3.4703,5.7473,0;-.1648,-6.5154,0;-.0396,-4.785,0;-3.7347,7.4622,0;-5.0875,6.3759,0;-.6086,-5.6135,0;-4.729,7.3149,0;3.142,-5.885,0;-2.8442,4.9675,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;-.2848,-8.2433,0;.0906,-3.0578,0;-2.1072,9.2409,0;-6.7038,6.9985,0;-2.1672,-6.369,0;-4.9929,9.0267,0;2.8309,-3.2576,0;-.6037,3.5604,0;2.3947,-2.3578,0;.0224,2.7807,0;3.2671,-4.1575,0;-1.2298,4.3401,0;1.6314,-.783,0;1.1181,1.4161,0;3.5782,-6.7849,0;-3.2064,4.0355,0;-.7236,-7.3448,0;-.4731,-3.8838,0;-3.096,9.0914,0;-6.0754,6.2206,0;-1.606,-5.5414,0;-5.3551,8.0946,0;3.7032,-5.0573,0;-1.8559,5.1199,0;1.0565,-7.0376,0;1.2442,-4.4441,0;-2.6111,6.7538,0;-4.6386,5.1258,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.1645,-8.0239,0;-.734,-8.4627,0;-.0653,-8.6926,0;.5036,-3.3396,0;-.3224,-2.776,0;.3724,-2.6448,0;-2.0325,8.7465,0;-2.1819,9.7352,0;-1.6128,9.3156,0;-7.0928,6.6843,0;-6.3149,7.3127,0;-7.018,7.3875,0;-1.7533,-6.6496,0;-2.581,-6.0884,0;-2.4478,-6.7829,0;-4.5268,8.8456,0;-5.4589,9.2078,0;-4.8117,9.4928,0;3.2808,-3.0395,0;2.381,-3.4757,0;-.9935,3.2474,0;-.2138,3.8734,0;1.9448,-2.5758,0;2.8446,-2.1397,0;.4123,3.0937,0;-.3674,2.4676,0;2.8171,-4.3756,0;3.717,-3.9394,0;-1.6196,4.0271,0;-.8399,4.6532,0;1.4277,1.8087,0;

Duplicates DB13715_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p7.sdf

Formula	C₃₁H₄₅N₂O₁₀
MW	605.7
InChIKey	QVZCXCJXTMIDME-VAFCXRBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.91
logP	3.6299
PSA	115.66
MR	168.015
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.60397
PM7_Total_Energy_ev	-7731.96694
PM7_Electronic_Energy_ev	-87321.76189
PM7_Dipole_Debye	14.97588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.89
PM7_LUMO_Energy_ev	-2.861
PM7_COSMO_Area_square_ang	536.08
PM7_COSMO_Volue_cubic_ang	756.61
PM7_Electron_Affinity_ev	2.861
PM7_Ionization_Energy_ev	10.89
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-6.8755
PM7_Electronigativity_ev	6.8755
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	5.887719547888903
OPENEYE_Name	3-[(1~{R},4~{R})-4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-ium-1-yl]propyl 3,4,5-trimethoxybenzoate
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN2CCC[NH+](CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCC[N@@H+](CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3/p+1/fC31H45N2O10/h32H/q+1
InChI_3D	1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3/p+1
AuxInfo	1/1/N:20,21,22,23,24,25,15,26,27,16,17,28,29,18,19,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,32,33,34,35,36,37,38,39,40,41,42,43/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31)(32,33)(34,35)(36,37,38,39)(40,41)(42,43)/F:22,23,20,21,25,24,15,27,26,17,16,29,28,19,18,31,30,3,4,1,2,6,5,9,10,7,8,12,11,14,13,33,32,35,34,38,39,36,37,41,40,43,42/E:(1,2)(3,4)(18,19)(20,21)(24,25)(26,27)(36,37)(38,39)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;;s18;;;;;;;;;s26;s27;s26;s27;s16s18s28;s17s19s29;d13;d14;s7s20;s8s21;s9s22;s10s23;s11s24;s12s25;s13s30;s14s31;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;/rC:.8378,-6.588,0;.963,-4.8575,0;-3.1053,6.6784,0;-4.4582,5.5921,0;1.3966,-5.7587,0;-3.4703,5.7473,0;-.1648,-6.5154,0;-.0396,-4.785,0;-3.7347,7.4622,0;-5.0875,6.3759,0;-.6086,-5.6135,0;-4.729,7.3149,0;3.142,-5.885,0;-2.8442,4.9675,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;-.2848,-8.2433,0;.0906,-3.0578,0;-2.1072,9.2409,0;-6.7038,6.9985,0;-2.1672,-6.369,0;-4.9929,9.0267,0;2.8309,-3.2576,0;-.6037,3.5604,0;2.3947,-2.3578,0;.0224,2.7807,0;3.2671,-4.1575,0;-1.2298,4.3401,0;1.6314,-.783,0;1.1181,1.4161,0;3.5782,-6.7849,0;-3.2064,4.0355,0;-.7236,-7.3448,0;-.4731,-3.8838,0;-3.096,9.0914,0;-6.0754,6.2206,0;-1.606,-5.5414,0;-5.3551,8.0946,0;3.7032,-5.0573,0;-1.8559,5.1199,0;1.0565,-7.0376,0;1.2442,-4.4441,0;-2.6111,6.7538,0;-4.6386,5.1258,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.1645,-8.0239,0;-.734,-8.4627,0;-.0653,-8.6926,0;.5036,-3.3396,0;-.3224,-2.776,0;.3724,-2.6448,0;-2.0325,8.7465,0;-2.1819,9.7352,0;-1.6128,9.3156,0;-7.0928,6.6843,0;-6.3149,7.3127,0;-7.018,7.3875,0;-1.7533,-6.6496,0;-2.581,-6.0884,0;-2.4478,-6.7829,0;-4.5268,8.8456,0;-5.4589,9.2078,0;-4.8117,9.4928,0;3.2808,-3.0395,0;2.381,-3.4757,0;-.9935,3.2474,0;-.2138,3.8734,0;1.9448,-2.5758,0;2.8446,-2.1397,0;.4123,3.0937,0;-.3674,2.4676,0;2.8171,-4.3756,0;3.717,-3.9394,0;-1.6196,4.0271,0;-.8399,4.6532,0;1.4277,1.8087,0;
Duplicates	DB13715_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p7.sdf