CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00981_p0 (1148)

Formula C₁₅H₂₁N₃O₂

MW 275.35

InChIKey PIJVFDBKTWXHHD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 2.2

logP 2.1677

PSA 44.81

MR 84.9337

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.88771

PM7_Total_Energy_ev -3274.97665

PM7_Electronic_Energy_ev -24547.68745

PM7_Dipole_Debye 2.10991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.896

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 301.03

PM7_COSMO_Volue_cubic_ang 339.58

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 7.896

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -3.8015

PM7_Electronigativity_ev 3.8015

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 1.7647334534131152

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-yl] ~{N}-methylcarbamate

SMILES c1cc(cc2c1N(C3C2(CCN3C)C)C)OC(=O)NC

Canonical_SMILES CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C

InChI 1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

AuxInfo 1/1/N:12,15,14,13,2,1,8,9,3,6,4,5,10,7,11,18,17,16,19,20/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s5s10s13;s9s10s14;s7s15;d7;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.0051,-1.2706,0;5.0537,.2275,0;-3.459,1.0146,0;2.6967,-.3194,0;4.2422,.8118,0;-2.5917,1.5123,0;-1.7296,.0101,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;-2.5903,2.0123,0;

Duplicates DB00981_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p0.sdf

Formula	C₁₅H₂₁N₃O₂
MW	275.35
InChIKey	PIJVFDBKTWXHHD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	2.2
logP	2.1677
PSA	44.81
MR	84.9337
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.88771
PM7_Total_Energy_ev	-3274.97665
PM7_Electronic_Energy_ev	-24547.68745
PM7_Dipole_Debye	2.10991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.896
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	301.03
PM7_COSMO_Volue_cubic_ang	339.58
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	7.896
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-3.8015
PM7_Electronigativity_ev	3.8015
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	1.7647334534131152
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-yl] ~{N}-methylcarbamate
SMILES	c1cc(cc2c1N(C3C2(CCN3C)C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
InChI	1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
AuxInfo	1/1/N:12,15,14,13,2,1,8,9,3,6,4,5,10,7,11,18,17,16,19,20/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s5s10s13;s9s10s14;s7s15;d7;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.0051,-1.2706,0;5.0537,.2275,0;-3.459,1.0146,0;2.6967,-.3194,0;4.2422,.8118,0;-2.5917,1.5123,0;-1.7296,.0101,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;-2.5903,2.0123,0;
Duplicates	DB00981_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00981_p0.sdf