CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13520_p7 (11282)

Formula C₂₅H₃₀N₃O₂

MW 404.53

InChIKey WZHJKEUHNJHDLS-PUMPAICONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.6077

PSA 47.7

MR 124.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.37055

PM7_Total_Energy_ev -4618.40662

PM7_Electronic_Energy_ev -41018.96582

PM7_Dipole_Debye 13.94667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.911

PM7_LUMO_Energy_ev -3.437

PM7_COSMO_Area_square_ang 437.78

PM7_COSMO_Volue_cubic_ang 503.97

PM7_Electron_Affinity_ev 3.437

PM7_Ionization_Energy_ev 10.911

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -7.174

PM7_Electronigativity_ev 7.174

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 6.886041744715012

OPENEYE_Name benzyl ~{N}-[[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-4,7-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydro-6~{H}-indolo[4,3-fg]quinolin-7-ium-9-yl]methyl]carbamate

SMILES c1ccc(cc1)COC(=O)NCC2CC3c4cccc5c4c(cn5C)CC3[NH+](C2)C

Canonical_SMILES O=C(OCc1ccccc1)NC[C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C

InChI 1/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/fC25H30N3O2/h26-27H/q+1

InChI_3D 1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/t18-,21+,23+/m0/s1

AuxInfo 1/1/N:23,22,1,2,3,4,6,7,5,8,17,16,25,18,9,24,13,20,12,11,19,14,21,10,15,28,27,26,29,30/E:(4,5)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d10;d9s10;d6s7;d8s10;;s12;;;s11s17;s17s18;s16s19;;;s13;s20;s9s14s22;s18s21s23;s15s25;d15;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s27;/rC:-6.9199,4.2007,0;-5.9359,4.3791,0;-7.2628,3.2613,0;3.5704,3.0733,0;2.6713,2.5714,0;-5.2883,3.6104,0;-6.6152,2.4925,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;-5.6246,2.6632,0;4.4381,1.5218,0;-3.3516,1.3092,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;6.172,1.5452,0;-.2373,-1.8498,0;-4.9803,1.8984,0;-1.7228,.72,0;5.3118,1.0353,0;.8866,-.5084,0;-2.7073,.5444,0;-3.0114,2.2496,0;-4.336,1.1336,0;-7.2421,4.583,0;-5.7665,4.8495,0;-7.7552,3.1742,0;3.5771,3.5733,0;2.2411,2.8262,0;-4.7963,3.6996,0;-6.7867,2.0228,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;6.427,1.1151,0;5.9171,1.9753,0;6.6021,1.8002,0;-.6205,-1.5287,0;-.5584,-2.2331,0;.146,-2.1709,0;-4.5979,2.2205,0;-5.3627,1.5762,0;-1.635,.2278,0;-1.8106,1.2122,0;-2.8774,.0742,0;1.2074,-.8919,0;

Duplicates DB13520_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p7.sdf

Formula	C₂₅H₃₀N₃O₂
MW	404.53
InChIKey	WZHJKEUHNJHDLS-PUMPAICONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.6077
PSA	47.7
MR	124.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.37055
PM7_Total_Energy_ev	-4618.40662
PM7_Electronic_Energy_ev	-41018.96582
PM7_Dipole_Debye	13.94667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.911
PM7_LUMO_Energy_ev	-3.437
PM7_COSMO_Area_square_ang	437.78
PM7_COSMO_Volue_cubic_ang	503.97
PM7_Electron_Affinity_ev	3.437
PM7_Ionization_Energy_ev	10.911
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-7.174
PM7_Electronigativity_ev	7.174
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	6.886041744715012
OPENEYE_Name	benzyl ~{N}-[[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-4,7-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydro-6~{H}-indolo[4,3-fg]quinolin-7-ium-9-yl]methyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NCC2CC3c4cccc5c4c(cn5C)CC3[NH+](C2)C
Canonical_SMILES	O=C(OCc1ccccc1)NC[C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C
InChI	1/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/fC25H30N3O2/h26-27H/q+1
InChI_3D	1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/p+1/t18-,21+,23+/m0/s1
AuxInfo	1/1/N:23,22,1,2,3,4,6,7,5,8,17,16,25,18,9,24,13,20,12,11,19,14,21,10,15,28,27,26,29,30/E:(4,5)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d10;d9s10;d6s7;d8s10;;s12;;;s11s17;s17s18;s16s19;;;s13;s20;s9s14s22;s18s21s23;s15s25;d15;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s27;/rC:-6.9199,4.2007,0;-5.9359,4.3791,0;-7.2628,3.2613,0;3.5704,3.0733,0;2.6713,2.5714,0;-5.2883,3.6104,0;-6.6152,2.4925,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;-5.6246,2.6632,0;4.4381,1.5218,0;-3.3516,1.3092,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;6.172,1.5452,0;-.2373,-1.8498,0;-4.9803,1.8984,0;-1.7228,.72,0;5.3118,1.0353,0;.8866,-.5084,0;-2.7073,.5444,0;-3.0114,2.2496,0;-4.336,1.1336,0;-7.2421,4.583,0;-5.7665,4.8495,0;-7.7552,3.1742,0;3.5771,3.5733,0;2.2411,2.8262,0;-4.7963,3.6996,0;-6.7867,2.0228,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;6.427,1.1151,0;5.9171,1.9753,0;6.6021,1.8002,0;-.6205,-1.5287,0;-.5584,-2.2331,0;.146,-2.1709,0;-4.5979,2.2205,0;-5.3627,1.5762,0;-1.635,.2278,0;-1.8106,1.2122,0;-2.8774,.0742,0;1.2074,-.8919,0;
Duplicates	DB13520_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p7.sdf