CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00192_p7 (120)

Formula C₂₀H₂₅N₂O

MW 309.43

InChIKey UCEWGESNIULAGX-JQUBMSOANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 2.8907

PSA 59.7

MR 95.3878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.44045

PM7_Total_Energy_ev -3455.97614

PM7_Electronic_Energy_ev -28503.44071

PM7_Dipole_Debye 16.3701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.386

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 348.79

PM7_COSMO_Volue_cubic_ang 405.16

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 11.386

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 7.1696111680327865

OPENEYE_Name 3-(9-carbamoylfluoren-9-yl)propyl-isopropyl-ammonium

SMILES c1ccc2c(c1)-c3ccccc3C2(C(=O)N)CCC[NH2+]C(C)C

Canonical_SMILES NC(=O)C1(CCC[NH2+]C(C)C)c2ccccc2c2c1cccc2

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)/p+1/fC20H25N2O/h22H,21H2/q+1

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)/p+1

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:48nCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.4779,5.584,0;6.553,4.1718,0;3.1351,1.8657,0;3.8037,2.6093,0;4.4722,3.353,0;5.8093,4.8404,0;1.6002,3.3719,0;5.1408,4.0967,0;.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;6.8497,5.2498,0;6.106,5.9183,0;6.8121,5.9559,0;6.2187,3.8,0;6.8873,4.5437,0;6.9248,3.8375,0;3.507,1.5314,0;2.7633,2.1999,0;4.1755,2.2751,0;3.4319,2.9436,0;4.8441,3.0187,0;4.1004,3.6873,0;5.4375,5.1746,0;2.0891,3.4768,0;1.2649,3.7428,0;5.5126,3.7624,0;4.7689,4.431,0;

Duplicates DB00192_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p7.sdf

Formula	C₂₀H₂₅N₂O
MW	309.43
InChIKey	UCEWGESNIULAGX-JQUBMSOANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	2.8907
PSA	59.7
MR	95.3878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.44045
PM7_Total_Energy_ev	-3455.97614
PM7_Electronic_Energy_ev	-28503.44071
PM7_Dipole_Debye	16.3701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.386
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	348.79
PM7_COSMO_Volue_cubic_ang	405.16
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	11.386
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	7.1696111680327865
OPENEYE_Name	3-(9-carbamoylfluoren-9-yl)propyl-isopropyl-ammonium
SMILES	c1ccc2c(c1)-c3ccccc3C2(C(=O)N)CCC[NH2+]C(C)C
Canonical_SMILES	NC(=O)C1(CCC[NH2+]C(C)C)c2ccccc2c2c1cccc2
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)/p+1/fC20H25N2O/h22H,21H2/q+1
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)/p+1
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:48nCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.4779,5.584,0;6.553,4.1718,0;3.1351,1.8657,0;3.8037,2.6093,0;4.4722,3.353,0;5.8093,4.8404,0;1.6002,3.3719,0;5.1408,4.0967,0;.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;6.8497,5.2498,0;6.106,5.9183,0;6.8121,5.9559,0;6.2187,3.8,0;6.8873,4.5437,0;6.9248,3.8375,0;3.507,1.5314,0;2.7633,2.1999,0;4.1755,2.2751,0;3.4319,2.9436,0;4.8441,3.0187,0;4.1004,3.6873,0;5.4375,5.1746,0;2.0891,3.4768,0;1.2649,3.7428,0;5.5126,3.7624,0;4.7689,4.431,0;
Duplicates	DB00192_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00192_p7.sdf