CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00998_p0 (1170)

Formula C₁₄H₁₇N₃O

MW 243.31

InChIKey XPSQPHWEGNHMSK-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.4347

PSA 70.91

MR 71.4343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.99046

PM7_Total_Energy_ev -2803.19709

PM7_Electronic_Energy_ev -19075.83023

PM7_Dipole_Debye 5.70634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 274.42

PM7_COSMO_Volue_cubic_ang 295.72

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.4161367831041742

OPENEYE_Name (6~{R})-6-(methylamino)-6,7,8,9-tetrahydro-5~{H}-carbazole-3-carboxamide

SMILES c1cc2c(cc1C(=O)N)c3c([nH]2)CCC(C3)NC

Canonical_SMILES CN[C@H]1Cc2c(CC1)[nH]c1c2cc(cc1)C(=O)N

InChI 1/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/f/h15H2

InChI_3D 1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1

AuxInfo 1/1/N:14,1,12,2,11,3,10,5,13,4,6,7,8,9,16,17,15,18/F:m/rA:35cCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s4;s2d4;d6;s5;s6;s8;s11;s10s12;;s7s8;s9;s13s14;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s17;/rC:;.6786,.7423,0;1.2916,-1.175,0;1.9631,-.4291,0;.3065,-.9587,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;-.3669,-1.698,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;6.7201,-2.1755,0;2.4666,1.122,0;-.0633,-2.6508,0;6.3537,-1.2451,0;-1.3438,-1.4845,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;4.6355,-1.4861,0;6.2549,-2.3587,0;7.1853,-1.9923,0;6.9033,-2.6407,0;2.4659,1.622,0;.4252,-2.7576,0;-.4,-3.0205,0;6.6649,-.8538,0;

Duplicates DB00998_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p0.sdf

Formula	C₁₄H₁₇N₃O
MW	243.31
InChIKey	XPSQPHWEGNHMSK-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.4347
PSA	70.91
MR	71.4343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.99046
PM7_Total_Energy_ev	-2803.19709
PM7_Electronic_Energy_ev	-19075.83023
PM7_Dipole_Debye	5.70634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	274.42
PM7_COSMO_Volue_cubic_ang	295.72
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.4161367831041742
OPENEYE_Name	(6~{R})-6-(methylamino)-6,7,8,9-tetrahydro-5~{H}-carbazole-3-carboxamide
SMILES	c1cc2c(cc1C(=O)N)c3c([nH]2)CCC(C3)NC
Canonical_SMILES	CN[C@H]1Cc2c(CC1)[nH]c1c2cc(cc1)C(=O)N
InChI	1/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/f/h15H2
InChI_3D	1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1
AuxInfo	1/1/N:14,1,12,2,11,3,10,5,13,4,6,7,8,9,16,17,15,18/F:m/rA:35cCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s4;s2d4;d6;s5;s6;s8;s11;s10s12;;s7s8;s9;s13s14;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s16;s16;s17;/rC:;.6786,.7423,0;1.2916,-1.175,0;1.9631,-.4291,0;.3065,-.9587,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;-.3669,-1.698,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;6.7201,-2.1755,0;2.4666,1.122,0;-.0633,-2.6508,0;6.3537,-1.2451,0;-1.3438,-1.4845,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;4.6355,-1.4861,0;6.2549,-2.3587,0;7.1853,-1.9923,0;6.9033,-2.6407,0;2.4659,1.622,0;.4252,-2.7576,0;-.4,-3.0205,0;6.6649,-.8538,0;
Duplicates	DB00998_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p0.sdf