CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13520_p0 (11281)

Formula C₂₅H₂₉N₃O₂

MW 403.52

InChIKey WZHJKEUHNJHDLS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.3935

PSA 46.5

MR 123.134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.24119

PM7_Total_Energy_ev -4610.80214

PM7_Electronic_Energy_ev -40532.87845

PM7_Dipole_Debye 4.69207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 435.12

PM7_COSMO_Volue_cubic_ang 498.4

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.059

PM7_Electronigativity_ev 4.059

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.083394157814871

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

SMILES c1ccc(cc1)COC(=O)NCC2CC3c4cccc5c4c(cn5C)CC3N(C2)C

Canonical_SMILES O=C(OCc1ccccc1)NC[C@H]1CN(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)/f/h26H

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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8863,-1.5084,0;-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;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-4.5979,2.2205,0;-5.3627,1.5762,0;-1.635,.2278,0;-1.8106,1.2122,0;-2.8774,.0742,0;

Duplicates DB13520_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p0.sdf

Formula	C₂₅H₂₉N₃O₂
MW	403.52
InChIKey	WZHJKEUHNJHDLS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.3935
PSA	46.5
MR	123.134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.24119
PM7_Total_Energy_ev	-4610.80214
PM7_Electronic_Energy_ev	-40532.87845
PM7_Dipole_Debye	4.69207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	435.12
PM7_COSMO_Volue_cubic_ang	498.4
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.059
PM7_Electronigativity_ev	4.059
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.083394157814871
OPENEYE_Name	benzyl ~{N}-[[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-4,7-dimethyl-6,6~{a},8,9,10,10~{a}-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NCC2CC3c4cccc5c4c(cn5C)CC3N(C2)C
Canonical_SMILES	O=C(OCc1ccccc1)NC[C@H]1CN(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)/f/h26H
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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8863,-1.5084,0;-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;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-4.5979,2.2205,0;-5.3627,1.5762,0;-1.635,.2278,0;-1.8106,1.2122,0;-2.8774,.0742,0;
Duplicates	DB13520_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13520_p0.sdf