CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00998_p7 (1171)

Formula C₁₄H₁₈N₃O

MW 244.32

InChIKey XPSQPHWEGNHMSK-IUYXCRTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.0176

PSA 75.49

MR 72.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.95447

PM7_Total_Energy_ev -2810.235

PM7_Electronic_Energy_ev -19402.57528

PM7_Dipole_Debye 22.34906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.29

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 277.05

PM7_COSMO_Volue_cubic_ang 298.58

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 11.29

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -7.624

PM7_Electronigativity_ev 7.624

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 7.9276290234588105

OPENEYE_Name [(3~{R})-6-carbamoyl-2,3,4,9-tetrahydro-1~{H}-carbazol-3-yl]-methyl-ammonium

SMILES c1cc2c(cc1C(=O)N)c3c([nH]2)CCC(C3)[NH2+]C

Canonical_SMILES C[NH2+][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)/p+1/fC14H18N3O/h16H,15H2/q+1

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)/p+1/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:36cCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/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;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;7.3427,-1.393,0;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;7.2687,-1.8875,0;7.4166,-.8985,0;7.8372,-1.4669,0;2.4659,1.622,0;.4252,-2.7576,0;-.4,-3.0205,0;6.2797,-1.7396,0;6.4276,-.7506,0;

Duplicates DB00998_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p7.sdf

Formula	C₁₄H₁₈N₃O
MW	244.32
InChIKey	XPSQPHWEGNHMSK-IUYXCRTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.0176
PSA	75.49
MR	72.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.95447
PM7_Total_Energy_ev	-2810.235
PM7_Electronic_Energy_ev	-19402.57528
PM7_Dipole_Debye	22.34906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.29
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	277.05
PM7_COSMO_Volue_cubic_ang	298.58
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	11.29
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-7.624
PM7_Electronigativity_ev	7.624
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	7.9276290234588105
OPENEYE_Name	[(3~{R})-6-carbamoyl-2,3,4,9-tetrahydro-1~{H}-carbazol-3-yl]-methyl-ammonium
SMILES	c1cc2c(cc1C(=O)N)c3c([nH]2)CCC(C3)[NH2+]C
Canonical_SMILES	C[NH2+][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)/p+1/fC14H18N3O/h16H,15H2/q+1
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)/p+1/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:36cCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/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;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;7.3427,-1.393,0;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;7.2687,-1.8875,0;7.4166,-.8985,0;7.8372,-1.4669,0;2.4659,1.622,0;.4252,-2.7576,0;-.4,-3.0205,0;6.2797,-1.7396,0;6.4276,-.7506,0;
Duplicates	DB00998_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00998_p7.sdf