CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09188_p0 (8832)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey HBGWAZBZXJBYQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0781

PSA 32.34

MR 93.5937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.61454

PM7_Total_Energy_ev -3298.22958

PM7_Electronic_Energy_ev -26131.60497

PM7_Dipole_Debye 4.01187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 329.25

PM7_COSMO_Volue_cubic_ang 377.93

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.2781827117234825

OPENEYE_Name (3~{S})-3-methyl-3-[3-(methylamino)propyl]-1-phenyl-indolin-2-one

SMILES c1ccc(cc1)N2c3ccccc3C(C2=O)(C)CCCNC

Canonical_SMILES CNCCC[C@@]1(C)c2ccccc2N(C1=O)c1ccccc1

InChI 1/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3

InChI_3D 1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:15,16,1,3,4,2,5,18,7,8,6,9,17,19,11,10,12,13,14,21,20,22/E:(4,5)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10s13;s14;;s14;s17;s18;s11s12s13;s16s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:3.624,4.18,0;;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,-.4978,0;3.9847,2.4828,0;2.3346,3.0189,0;.868,1.5138,0;1.736,-.0012,0;3.0028,2.268,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;1.3493,-5.4608,0;1.9819,-1.9112,0;1.5751,-2.8247,0;1.1683,-3.7382,0;2.6938,1.3169,0;.7615,-4.6517,0;4.2858,.5024,0;3.7785,4.6555,0;-.4327,-.2506,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.8677,-.9978,0;4.3204,2.1122,0;1.8453,2.9164,0;.868,2.0138,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;.9447,-5.7546,0;1.7538,-5.1669,0;1.6431,-5.8653,0;2.4387,-2.1146,0;1.5252,-1.7078,0;1.1184,-2.6213,0;2.0319,-3.0281,0;.7116,-3.5348,0;1.6251,-3.9416,0;.2643,-4.704,0;

Duplicates DB09188_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09188_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09188_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09188_p0.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	HBGWAZBZXJBYQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0781
PSA	32.34
MR	93.5937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.61454
PM7_Total_Energy_ev	-3298.22958
PM7_Electronic_Energy_ev	-26131.60497
PM7_Dipole_Debye	4.01187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	329.25
PM7_COSMO_Volue_cubic_ang	377.93
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.2781827117234825
OPENEYE_Name	(3~{S})-3-methyl-3-[3-(methylamino)propyl]-1-phenyl-indolin-2-one
SMILES	c1ccc(cc1)N2c3ccccc3C(C2=O)(C)CCCNC
Canonical_SMILES	CNCCC[C@@]1(C)c2ccccc2N(C1=O)c1ccccc1
InChI	1/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3
InChI_3D	1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:15,16,1,3,4,2,5,18,7,8,6,9,17,19,11,10,12,13,14,21,20,22/E:(4,5)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10s13;s14;;s14;s17;s18;s11s12s13;s16s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:3.624,4.18,0;;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,-.4978,0;3.9847,2.4828,0;2.3346,3.0189,0;.868,1.5138,0;1.736,-.0012,0;3.0028,2.268,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;1.3493,-5.4608,0;1.9819,-1.9112,0;1.5751,-2.8247,0;1.1683,-3.7382,0;2.6938,1.3169,0;.7615,-4.6517,0;4.2858,.5024,0;3.7785,4.6555,0;-.4327,-.2506,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.8677,-.9978,0;4.3204,2.1122,0;1.8453,2.9164,0;.868,2.0138,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;.9447,-5.7546,0;1.7538,-5.1669,0;1.6431,-5.8653,0;2.4387,-2.1146,0;1.5252,-1.7078,0;1.1184,-2.6213,0;2.0319,-3.0281,0;.7116,-3.5348,0;1.6251,-3.9416,0;.2643,-4.704,0;
Duplicates	DB09188_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09188_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09188_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09188_p0.sdf