CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00192_p0 (119)

Formula C₂₀H₂₄N₂O

MW 308.42

InChIKey UCEWGESNIULAGX-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.3078

PSA 55.12

MR 94.1301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.80347

PM7_Total_Energy_ev -3448.52193

PM7_Electronic_Energy_ev -28073.96779

PM7_Dipole_Debye 3.05256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 346.35

PM7_COSMO_Volue_cubic_ang 402.64

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.7888994743351887

OPENEYE_Name 9-[3-(isopropylamino)propyl]fluorene-9-carboxamide

SMILES c1ccc2c(c1)-c3ccccc3C2(C(=O)N)CCCNC(C)C

Canonical_SMILES CC(NCCCC1(C(=O)N)c2ccccc2c2c1cccc2)C

InChI 1/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)/f/h21H2

InChI_3D 1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)

AuxInfo 1/1/N:15,16,1,2,3,4,18,5,6,7,8,17,19,20,9,10,11,12,13,14,21,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12s13;;;s14;s17;s18;s15s16;s13;s19s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;1.2931,2.4202,0;2.4666,1.122,0;2.9574,5.207,0;4.914,4.7927,0;3.1351,1.8657,0;3.8037,2.6093,0;4.4722,3.353,0;3.9357,4.9999,0;1.6002,3.3719,0;3.7286,4.0216,0;.3153,2.2104,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;3.061,5.6962,0;2.8538,4.7179,0;2.4682,5.3106,0;4.8104,4.3036,0;5.0176,5.2819,0;5.4032,4.6892,0;3.507,1.5314,0;2.7633,2.1999,0;4.1755,2.2751,0;3.4319,2.9436,0;4.8065,3.7249,0;4.8441,3.0187,0;4.0393,5.489,0;2.0891,3.4768,0;1.2649,3.7428,0;3.2532,3.8667,0;

Duplicates DB00192_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p0.sdf

Formula	C₂₀H₂₄N₂O
MW	308.42
InChIKey	UCEWGESNIULAGX-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.3078
PSA	55.12
MR	94.1301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.80347
PM7_Total_Energy_ev	-3448.52193
PM7_Electronic_Energy_ev	-28073.96779
PM7_Dipole_Debye	3.05256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	346.35
PM7_COSMO_Volue_cubic_ang	402.64
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.7888994743351887
OPENEYE_Name	9-[3-(isopropylamino)propyl]fluorene-9-carboxamide
SMILES	c1ccc2c(c1)-c3ccccc3C2(C(=O)N)CCCNC(C)C
Canonical_SMILES	CC(NCCCC1(C(=O)N)c2ccccc2c2c1cccc2)C
InChI	1/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)/f/h21H2
InChI_3D	1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)
AuxInfo	1/1/N:15,16,1,2,3,4,18,5,6,7,8,17,19,20,9,10,11,12,13,14,21,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11s12s13;;;s14;s17;s18;s15s16;s13;s19s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;1.2931,2.4202,0;2.4666,1.122,0;2.9574,5.207,0;4.914,4.7927,0;3.1351,1.8657,0;3.8037,2.6093,0;4.4722,3.353,0;3.9357,4.9999,0;1.6002,3.3719,0;3.7286,4.0216,0;.3153,2.2104,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;3.061,5.6962,0;2.8538,4.7179,0;2.4682,5.3106,0;4.8104,4.3036,0;5.0176,5.2819,0;5.4032,4.6892,0;3.507,1.5314,0;2.7633,2.1999,0;4.1755,2.2751,0;3.4319,2.9436,0;4.8065,3.7249,0;4.8441,3.0187,0;4.0393,5.489,0;2.0891,3.4768,0;1.2649,3.7428,0;3.2532,3.8667,0;
Duplicates	DB00192_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p0.sdf